Chlorine in PDB 4x8d: Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
Protein crystallography data
The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine, PDB code: 4x8d
was solved by
A.Vit,
K.V.Goncharenko,
W.Blankenfeldt,
F.P.Seebeck,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
47.83 /
1.98
|
|
Space group
|
P 43 21 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
135.292,
135.292,
141.293,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
15.1 /
17.3
|
Other elements in 4x8d:
The structure of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine also contains other interesting chemical elements:
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Chlorine atom in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
(pdb code 4x8d). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the
Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine, PDB code: 4x8d:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 1 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl510
b:37.0
occ:1.00
|
H
|
A:ALA82
|
2.4
|
28.8
|
1.0
|
|
HE1
|
A:HIS51
|
2.8
|
23.9
|
1.0
|
|
HG2
|
A:3GC501
|
2.8
|
23.4
|
1.0
|
|
O
|
A:HOH1102
|
2.9
|
39.5
|
1.0
|
|
O
|
A:HOH1219
|
3.0
|
32.3
|
1.0
|
|
HB3
|
A:ALA82
|
3.0
|
30.5
|
1.0
|
|
N
|
A:ALA82
|
3.3
|
23.9
|
1.0
|
|
HA
|
A:ASP81
|
3.3
|
28.9
|
1.0
|
|
O
|
A:HOH1087
|
3.5
|
16.9
|
1.0
|
|
HB2
|
A:ALA82
|
3.5
|
30.5
|
1.0
|
|
HH
|
A:TYR377
|
3.6
|
26.7
|
1.0
|
|
CB
|
A:ALA82
|
3.6
|
25.4
|
1.0
|
|
CE1
|
A:HIS51
|
3.7
|
19.9
|
1.0
|
|
OH
|
A:TYR377
|
3.9
|
22.3
|
1.0
|
|
HD2
|
A:PHE83
|
3.9
|
35.9
|
1.0
|
|
SG2
|
A:3GC501
|
3.9
|
19.5
|
1.0
|
|
CA
|
A:ALA82
|
4.0
|
25.4
|
1.0
|
|
H
|
A:PHE83
|
4.1
|
31.9
|
1.0
|
|
OD1
|
A:ASP81
|
4.1
|
28.5
|
1.0
|
|
O
|
A:TYR80
|
4.1
|
21.9
|
1.0
|
|
CA
|
A:ASP81
|
4.2
|
24.1
|
1.0
|
|
C
|
A:ASP81
|
4.2
|
24.6
|
1.0
|
|
HE2
|
A:PHE83
|
4.3
|
35.9
|
1.0
|
|
HE22
|
A:GLN55
|
4.4
|
31.0
|
1.0
|
|
CD2
|
A:PHE83
|
4.5
|
29.9
|
1.0
|
|
HB1
|
A:ALA82
|
4.5
|
30.5
|
1.0
|
|
NE2
|
A:HIS51
|
4.5
|
18.9
|
1.0
|
|
NE2
|
A:GLN55
|
4.6
|
25.8
|
1.0
|
|
ND1
|
A:HIS51
|
4.6
|
19.1
|
1.0
|
|
HD1
|
A:HIS51
|
4.7
|
22.9
|
1.0
|
|
CE2
|
A:PHE83
|
4.7
|
29.9
|
1.0
|
|
N
|
A:PHE83
|
4.7
|
26.6
|
1.0
|
|
HE1
|
A:AVI502
|
4.7
|
24.7
|
1.0
|
|
HH2
|
A:TRP47
|
4.8
|
23.0
|
1.0
|
|
HA
|
A:ALA82
|
4.8
|
30.5
|
1.0
|
|
HB22
|
A:3GC501
|
4.8
|
25.5
|
1.0
|
|
CD
|
A:GLN55
|
4.8
|
24.2
|
1.0
|
|
O
|
A:HOH1197
|
4.8
|
57.8
|
1.0
|
|
CG
|
A:ASP81
|
4.9
|
27.9
|
1.0
|
|
HE21
|
A:GLN55
|
4.9
|
31.0
|
1.0
|
|
C
|
A:ALA82
|
4.9
|
27.3
|
1.0
|
|
MN
|
A:MN503
|
4.9
|
24.6
|
1.0
|
|
OE1
|
A:GLN55
|
4.9
|
24.3
|
1.0
|
|
CZ
|
A:TYR377
|
5.0
|
22.6
|
1.0
|
|
HH21
|
A:ARG379
|
5.0
|
49.3
|
1.0
|
|
Chlorine binding site 2 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 2 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl511
b:48.3
occ:1.00
|
H
|
A:ASP432
|
2.3
|
25.1
|
1.0
|
|
HA
|
A:TRP431
|
3.0
|
22.2
|
1.0
|
|
HG2
|
A:ARG292
|
3.1
|
21.5
|
1.0
|
|
N
|
A:ASP432
|
3.2
|
20.9
|
1.0
|
|
HE
|
A:ARG292
|
3.2
|
25.4
|
1.0
|
|
HB2
|
A:ASP432
|
3.4
|
28.3
|
1.0
|
|
HD3
|
A:ARG292
|
3.5
|
24.2
|
1.0
|
|
CG
|
A:ASP432
|
3.7
|
25.3
|
1.0
|
|
NE
|
A:ARG292
|
3.8
|
21.2
|
1.0
|
|
CB
|
A:ASP432
|
3.8
|
23.6
|
1.0
|
|
CD
|
A:ARG292
|
3.9
|
20.2
|
1.0
|
|
CG
|
A:ARG292
|
3.9
|
17.9
|
1.0
|
|
CA
|
A:TRP431
|
3.9
|
18.5
|
1.0
|
|
OD2
|
A:ASP432
|
3.9
|
30.1
|
1.0
|
|
O
|
A:HOH642
|
4.0
|
55.7
|
1.0
|
|
OD1
|
A:ASP432
|
4.0
|
22.9
|
1.0
|
|
C
|
A:TRP431
|
4.0
|
18.9
|
1.0
|
|
HB3
|
A:ARG292
|
4.1
|
21.6
|
1.0
|
|
CA
|
A:ASP432
|
4.1
|
22.5
|
1.0
|
|
HB3
|
A:TRP431
|
4.2
|
23.1
|
1.0
|
|
HA
|
A:ALA291
|
4.3
|
22.9
|
1.0
|
|
O
|
A:HOH888
|
4.4
|
41.5
|
1.0
|
|
CB
|
A:ARG292
|
4.5
|
18.0
|
1.0
|
|
CB
|
A:TRP431
|
4.6
|
19.3
|
1.0
|
|
HD1
|
A:TRP431
|
4.6
|
25.1
|
1.0
|
|
O
|
A:HOH957
|
4.6
|
46.8
|
1.0
|
|
HG3
|
A:ARG292
|
4.6
|
21.5
|
1.0
|
|
O
|
A:ALA430
|
4.7
|
18.2
|
1.0
|
|
C
|
A:ALA291
|
4.7
|
19.4
|
1.0
|
|
HA
|
A:ASP432
|
4.7
|
27.0
|
1.0
|
|
HB3
|
A:ASP432
|
4.8
|
28.3
|
1.0
|
|
HD2
|
A:ARG292
|
4.8
|
24.2
|
1.0
|
|
N
|
A:ARG292
|
4.8
|
18.1
|
1.0
|
|
H
|
A:ARG292
|
4.9
|
21.7
|
1.0
|
|
HH21
|
A:ARG292
|
4.9
|
24.6
|
1.0
|
|
CZ
|
A:ARG292
|
4.9
|
20.2
|
1.0
|
|
N
|
A:TRP431
|
5.0
|
17.8
|
1.0
|
|
O
|
A:ALA291
|
5.0
|
20.2
|
1.0
|
|
Chlorine binding site 3 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 3 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl512
b:27.6
occ:1.00
|
HB3
|
A:HIS417
|
2.7
|
23.2
|
1.0
|
|
HD2
|
A:PRO418
|
2.8
|
23.2
|
1.0
|
|
O
|
A:HOH1054
|
3.0
|
49.2
|
1.0
|
|
HG12
|
A:ILE419
|
3.1
|
23.6
|
1.0
|
|
O
|
A:HOH1047
|
3.1
|
26.1
|
1.0
|
|
O
|
A:HOH1194
|
3.1
|
60.9
|
1.0
|
|
HG2
|
A:PRO418
|
3.3
|
23.3
|
1.0
|
|
O
|
A:HOH1161
|
3.3
|
47.2
|
1.0
|
|
HG23
|
A:ILE419
|
3.4
|
27.4
|
1.0
|
|
HD1
|
A:HIS417
|
3.6
|
24.1
|
1.0
|
|
CB
|
A:HIS417
|
3.6
|
19.3
|
1.0
|
|
CD
|
A:PRO418
|
3.6
|
19.4
|
1.0
|
|
H
|
A:ILE419
|
3.7
|
22.3
|
1.0
|
|
HD13
|
A:ILE419
|
3.7
|
27.3
|
1.0
|
|
HB2
|
A:ASP392
|
3.8
|
33.1
|
1.0
|
|
ND1
|
A:HIS417
|
3.8
|
20.1
|
1.0
|
|
CG
|
A:PRO418
|
3.9
|
19.4
|
1.0
|
|
CG
|
A:HIS417
|
3.9
|
19.2
|
1.0
|
|
CG1
|
A:ILE419
|
3.9
|
19.7
|
1.0
|
|
HD11
|
A:ILE419
|
4.1
|
27.3
|
1.0
|
|
HG21
|
A:ILE419
|
4.1
|
27.4
|
1.0
|
|
CD1
|
A:ILE419
|
4.1
|
22.8
|
1.0
|
|
CG2
|
A:ILE419
|
4.1
|
22.8
|
1.0
|
|
HA
|
A:HIS417
|
4.1
|
22.4
|
1.0
|
|
N
|
A:PRO418
|
4.2
|
19.2
|
1.0
|
|
HB2
|
A:HIS417
|
4.2
|
23.2
|
1.0
|
|
O
|
A:ASP392
|
4.2
|
20.4
|
1.0
|
|
HG3
|
A:PRO418
|
4.3
|
23.3
|
1.0
|
|
CA
|
A:HIS417
|
4.3
|
18.7
|
1.0
|
|
HD3
|
A:PRO418
|
4.4
|
23.2
|
1.0
|
|
H
|
A:ASP392
|
4.4
|
27.8
|
1.0
|
|
N
|
A:ILE419
|
4.5
|
18.6
|
1.0
|
|
O
|
A:HOH1030
|
4.5
|
40.4
|
1.0
|
|
C
|
A:HIS417
|
4.6
|
19.0
|
1.0
|
|
CB
|
A:ILE419
|
4.6
|
20.4
|
1.0
|
|
HG13
|
A:ILE419
|
4.6
|
23.6
|
1.0
|
|
CE1
|
A:HIS417
|
4.7
|
21.3
|
1.0
|
|
CB
|
A:ASP392
|
4.8
|
27.6
|
1.0
|
|
O
|
A:HOH1162
|
4.8
|
56.7
|
1.0
|
|
CD2
|
A:HIS417
|
4.8
|
19.6
|
1.0
|
|
HG22
|
A:ILE419
|
4.9
|
27.4
|
1.0
|
|
Chlorine binding site 4 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 4 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl513
b:46.8
occ:1.00
|
H
|
A:GLY389
|
2.4
|
39.2
|
1.0
|
|
H
|
A:GLY391
|
2.4
|
32.5
|
1.0
|
|
HA2
|
A:GLY389
|
2.8
|
40.3
|
1.0
|
|
N
|
A:GLY389
|
3.1
|
32.7
|
1.0
|
|
CA
|
A:GLY389
|
3.2
|
33.6
|
1.0
|
|
H
|
A:SER390
|
3.3
|
37.4
|
0.4
|
|
H
|
A:SER390
|
3.3
|
37.4
|
0.6
|
|
N
|
A:GLY391
|
3.3
|
27.1
|
1.0
|
|
O
|
A:HOH1018
|
3.4
|
33.3
|
1.0
|
|
N
|
A:SER390
|
3.5
|
31.2
|
1.0
|
|
C
|
A:GLY389
|
3.6
|
32.0
|
1.0
|
|
HA2
|
A:GLY391
|
3.6
|
31.5
|
1.0
|
|
HA2
|
A:GLY387
|
3.6
|
38.3
|
1.0
|
|
O
|
A:HOH1026
|
3.7
|
30.0
|
1.0
|
|
H
|
A:GLY387
|
3.7
|
33.8
|
1.0
|
|
O
|
A:GLY391
|
3.8
|
25.8
|
1.0
|
|
CA
|
A:GLY391
|
3.8
|
26.2
|
1.0
|
|
C
|
A:GLY387
|
4.0
|
33.7
|
1.0
|
|
CA
|
A:GLY387
|
4.1
|
31.9
|
1.0
|
|
HA3
|
A:GLY389
|
4.1
|
40.3
|
1.0
|
|
C
|
A:GLY391
|
4.1
|
24.7
|
1.0
|
|
N
|
A:ALA388
|
4.2
|
30.9
|
1.0
|
|
H
|
A:ALA388
|
4.2
|
37.1
|
1.0
|
|
N
|
A:GLY387
|
4.3
|
28.2
|
1.0
|
|
C
|
A:SER390
|
4.3
|
28.2
|
1.0
|
|
C
|
A:ALA388
|
4.4
|
30.7
|
1.0
|
|
O
|
A:GLY387
|
4.4
|
36.8
|
1.0
|
|
O
|
A:GLY389
|
4.4
|
31.7
|
1.0
|
|
CA
|
A:SER390
|
4.5
|
29.6
|
0.4
|
|
CA
|
A:SER390
|
4.5
|
29.7
|
0.6
|
|
O
|
A:HOH1142
|
4.6
|
61.7
|
1.0
|
|
HA3
|
A:GLY391
|
4.7
|
31.5
|
1.0
|
|
CA
|
A:ALA388
|
4.9
|
29.4
|
1.0
|
|
HA3
|
A:GLY387
|
5.0
|
38.3
|
1.0
|
|
Chlorine binding site 5 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 5 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl514
b:31.7
occ:1.00
|
HE
|
A:ARG22
|
2.1
|
30.9
|
1.0
|
|
HH21
|
A:ARG22
|
2.8
|
27.7
|
1.0
|
|
O
|
A:HOH891
|
2.9
|
58.0
|
1.0
|
|
HD11
|
A:LEU143
|
2.9
|
23.6
|
1.0
|
|
NE
|
A:ARG22
|
3.0
|
25.8
|
1.0
|
|
O
|
A:HOH1004
|
3.0
|
56.6
|
1.0
|
|
O
|
A:HOH1158
|
3.1
|
42.0
|
1.0
|
|
HG3
|
A:ARG22
|
3.2
|
31.7
|
1.0
|
|
HA3
|
A:GLY331
|
3.3
|
24.7
|
1.0
|
|
HD11
|
A:LEU26
|
3.3
|
23.8
|
1.0
|
|
NH2
|
A:ARG22
|
3.5
|
23.1
|
1.0
|
|
HD21
|
A:LEU26
|
3.5
|
25.9
|
1.0
|
|
O
|
A:HOH1067
|
3.5
|
66.2
|
1.0
|
|
HG2
|
A:ARG22
|
3.6
|
31.7
|
1.0
|
|
HH21
|
A:ARG25
|
3.7
|
41.8
|
1.0
|
|
CZ
|
A:ARG22
|
3.7
|
23.7
|
1.0
|
|
CG
|
A:ARG22
|
3.8
|
26.4
|
1.0
|
|
HD21
|
A:LEU143
|
3.8
|
21.9
|
1.0
|
|
CD1
|
A:LEU143
|
3.9
|
19.7
|
1.0
|
|
CD
|
A:ARG22
|
4.0
|
26.5
|
1.0
|
|
HG
|
A:LEU26
|
4.1
|
23.7
|
1.0
|
|
CD1
|
A:LEU26
|
4.2
|
19.8
|
1.0
|
|
CA
|
A:GLY331
|
4.2
|
20.6
|
1.0
|
|
HH22
|
A:ARG22
|
4.2
|
27.7
|
1.0
|
|
HD12
|
A:LEU143
|
4.3
|
23.6
|
1.0
|
|
CD2
|
A:LEU26
|
4.3
|
21.6
|
1.0
|
|
HD2
|
A:ARG22
|
4.4
|
31.8
|
1.0
|
|
O
|
A:HOH1042
|
4.4
|
56.6
|
1.0
|
|
HD13
|
A:LEU143
|
4.4
|
23.6
|
1.0
|
|
O
|
A:GLY330
|
4.4
|
24.8
|
1.0
|
|
HG
|
A:LEU143
|
4.4
|
21.7
|
1.0
|
|
NH2
|
A:ARG25
|
4.4
|
34.8
|
1.0
|
|
CG
|
A:LEU26
|
4.4
|
19.7
|
1.0
|
|
O
|
A:GLY331
|
4.5
|
21.7
|
1.0
|
|
C
|
A:GLY331
|
4.5
|
20.6
|
1.0
|
|
HA2
|
A:GLY331
|
4.5
|
24.7
|
1.0
|
|
CG
|
A:LEU143
|
4.6
|
18.1
|
1.0
|
|
CD2
|
A:LEU143
|
4.6
|
18.2
|
1.0
|
|
HD12
|
A:LEU26
|
4.6
|
23.8
|
1.0
|
|
HB3
|
A:ASP139
|
4.7
|
21.5
|
1.0
|
|
HH22
|
A:ARG25
|
4.7
|
41.8
|
1.0
|
|
HD3
|
A:ARG22
|
4.7
|
31.8
|
1.0
|
|
HD23
|
A:LEU26
|
4.8
|
25.9
|
1.0
|
|
HE
|
A:ARG25
|
4.9
|
42.5
|
1.0
|
|
HD13
|
A:LEU26
|
4.9
|
23.8
|
1.0
|
|
HD22
|
A:LEU26
|
5.0
|
25.9
|
1.0
|
|
Chlorine binding site 6 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 6 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl515
b:36.7
occ:1.00
|
H
|
A:GLY158
|
2.2
|
31.8
|
1.0
|
|
HA2
|
A:GLY158
|
2.8
|
31.1
|
1.0
|
|
N
|
A:GLY158
|
2.9
|
26.5
|
1.0
|
|
O
|
A:HOH756
|
3.0
|
30.4
|
1.0
|
|
HA3
|
A:GLY156
|
3.1
|
37.0
|
1.0
|
|
CA
|
A:GLY158
|
3.2
|
25.9
|
1.0
|
|
H
|
A:SER157
|
3.6
|
32.3
|
0.6
|
|
H
|
A:SER157
|
3.6
|
32.3
|
0.4
|
|
O
|
A:HOH1048
|
3.6
|
43.8
|
1.0
|
|
C
|
A:GLY158
|
3.6
|
25.3
|
1.0
|
|
N
|
A:SER157
|
3.8
|
26.9
|
1.0
|
|
HD12
|
A:LEU334
|
3.8
|
25.7
|
1.0
|
|
CA
|
A:GLY156
|
3.9
|
30.8
|
1.0
|
|
C
|
A:GLY156
|
3.9
|
28.0
|
1.0
|
|
H
|
A:GLY156
|
4.0
|
36.4
|
1.0
|
|
O
|
A:HOH965
|
4.0
|
38.9
|
1.0
|
|
O
|
A:GLY158
|
4.1
|
25.6
|
1.0
|
|
HA3
|
A:GLY158
|
4.1
|
31.1
|
1.0
|
|
C
|
A:SER157
|
4.1
|
26.4
|
1.0
|
|
HD11
|
A:LEU334
|
4.2
|
25.7
|
1.0
|
|
N
|
A:THR159
|
4.2
|
24.3
|
1.0
|
|
N
|
A:GLY156
|
4.4
|
30.3
|
1.0
|
|
H
|
A:THR159
|
4.4
|
29.2
|
1.0
|
|
HG23
|
A:THR159
|
4.4
|
37.4
|
1.0
|
|
CD1
|
A:LEU334
|
4.5
|
21.4
|
1.0
|
|
CA
|
A:SER157
|
4.6
|
26.8
|
0.6
|
|
CA
|
A:SER157
|
4.6
|
26.6
|
0.4
|
|
O
|
A:GLY156
|
4.6
|
27.6
|
1.0
|
|
HA2
|
A:GLY156
|
4.7
|
37.0
|
1.0
|
|
O
|
A:HOH1035
|
4.7
|
56.5
|
1.0
|
|
O
|
A:ASP332
|
4.7
|
19.3
|
1.0
|
|
HA
|
A:THR159
|
5.0
|
30.8
|
1.0
|
|
Chlorine binding site 7 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 7 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl516
b:36.8
occ:1.00
|
H
|
A:ARG314
|
2.3
|
29.1
|
1.0
|
|
HB3
|
A:ASP319
|
2.7
|
42.5
|
1.0
|
|
HA
|
A:ARG313
|
2.7
|
31.0
|
1.0
|
|
N
|
A:ARG314
|
3.2
|
24.2
|
1.0
|
|
HB3
|
A:ARG313
|
3.4
|
29.8
|
1.0
|
|
HA2
|
A:GLY318
|
3.5
|
30.3
|
1.0
|
|
CA
|
A:ARG313
|
3.5
|
25.8
|
1.0
|
|
CB
|
A:ASP319
|
3.6
|
35.5
|
1.0
|
|
C
|
A:GLY318
|
3.6
|
26.4
|
1.0
|
|
N
|
A:ASP319
|
3.6
|
27.5
|
1.0
|
|
O
|
A:HOH990
|
3.7
|
41.4
|
1.0
|
|
HA
|
A:ASP319
|
3.7
|
35.1
|
1.0
|
|
HB2
|
A:ARG314
|
3.7
|
30.5
|
1.0
|
|
HG2
|
A:ARG313
|
3.8
|
30.1
|
1.0
|
|
C
|
A:ARG313
|
3.8
|
24.7
|
1.0
|
|
CB
|
A:ARG313
|
3.9
|
24.9
|
1.0
|
|
CA
|
A:ASP319
|
3.9
|
29.2
|
1.0
|
|
O
|
A:GLY318
|
3.9
|
26.0
|
1.0
|
|
H
|
A:ASP319
|
3.9
|
33.0
|
1.0
|
|
HB3
|
A:ARG314
|
4.0
|
30.5
|
1.0
|
|
CA
|
A:GLY318
|
4.0
|
25.2
|
1.0
|
|
HB2
|
A:ASP319
|
4.1
|
42.5
|
1.0
|
|
CB
|
A:ARG314
|
4.2
|
25.4
|
1.0
|
|
CA
|
A:ARG314
|
4.2
|
23.2
|
1.0
|
|
H
|
A:TYR315
|
4.4
|
26.7
|
1.0
|
|
CG
|
A:ARG313
|
4.4
|
25.1
|
1.0
|
|
CG
|
A:ASP319
|
4.4
|
47.0
|
1.0
|
|
O
|
A:ARG312
|
4.4
|
27.6
|
1.0
|
|
HA3
|
A:GLY318
|
4.5
|
30.3
|
1.0
|
|
N
|
A:ARG313
|
4.7
|
25.9
|
1.0
|
|
HB2
|
A:ARG313
|
4.7
|
29.8
|
1.0
|
|
HA
|
A:ARG314
|
4.8
|
27.9
|
1.0
|
|
HD3
|
A:ARG313
|
5.0
|
29.5
|
1.0
|
|
OD2
|
A:ASP319
|
5.0
|
55.9
|
1.0
|
|
OD1
|
A:ASP319
|
5.0
|
49.2
|
1.0
|
|
Chlorine binding site 8 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 8 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl506
b:60.5
occ:1.00
|
H
|
B:GLY389
|
2.4
|
59.1
|
1.0
|
|
H
|
B:GLY391
|
2.5
|
56.3
|
1.0
|
|
HA2
|
B:GLY389
|
2.8
|
59.9
|
1.0
|
|
N
|
B:GLY389
|
3.1
|
49.3
|
1.0
|
|
CA
|
B:GLY389
|
3.2
|
49.9
|
1.0
|
|
HA2
|
B:GLY387
|
3.3
|
62.5
|
1.0
|
|
H
|
B:SER390
|
3.4
|
56.6
|
1.0
|
|
N
|
B:GLY391
|
3.4
|
46.9
|
1.0
|
|
O
|
B:HOH848
|
3.4
|
46.8
|
1.0
|
|
O
|
B:HOH870
|
3.4
|
46.3
|
1.0
|
|
C
|
B:GLY389
|
3.5
|
49.6
|
1.0
|
|
N
|
B:SER390
|
3.6
|
47.1
|
1.0
|
|
H
|
B:GLY387
|
3.6
|
56.1
|
1.0
|
|
HA2
|
B:GLY391
|
3.6
|
56.0
|
1.0
|
|
O
|
B:GLY391
|
3.8
|
42.8
|
1.0
|
|
CA
|
B:GLY391
|
3.9
|
46.7
|
1.0
|
|
CA
|
B:GLY387
|
3.9
|
52.1
|
1.0
|
|
C
|
B:GLY387
|
4.0
|
53.0
|
1.0
|
|
H
|
B:ALA388
|
4.0
|
59.5
|
1.0
|
|
N
|
B:ALA388
|
4.1
|
49.6
|
1.0
|
|
HA3
|
B:GLY389
|
4.1
|
59.9
|
1.0
|
|
N
|
B:GLY387
|
4.1
|
46.8
|
1.0
|
|
C
|
B:GLY391
|
4.2
|
43.9
|
1.0
|
|
O
|
B:GLY389
|
4.3
|
52.7
|
1.0
|
|
C
|
B:ALA388
|
4.4
|
50.2
|
1.0
|
|
C
|
B:SER390
|
4.4
|
47.0
|
1.0
|
|
CA
|
B:SER390
|
4.6
|
48.1
|
1.0
|
|
O
|
B:GLY387
|
4.6
|
55.3
|
1.0
|
|
HA3
|
B:GLY387
|
4.8
|
62.5
|
1.0
|
|
HA3
|
B:GLY391
|
4.8
|
56.0
|
1.0
|
|
CA
|
B:ALA388
|
4.9
|
49.3
|
1.0
|
|
Chlorine binding site 9 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 9 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl507
b:58.3
occ:1.00
|
H
|
B:ALA75
|
2.4
|
62.0
|
1.0
|
|
HB2
|
B:ALA75
|
2.9
|
63.6
|
1.0
|
|
HD2
|
B:PRO74
|
3.0
|
70.2
|
1.0
|
|
O
|
B:HOH613
|
3.0
|
68.4
|
1.0
|
|
HB2
|
B:PRO74
|
3.1
|
64.7
|
1.0
|
|
HB3
|
B:GLU73
|
3.2
|
65.6
|
1.0
|
|
N
|
B:ALA75
|
3.2
|
51.7
|
1.0
|
|
HB3
|
B:ALA75
|
3.2
|
63.6
|
1.0
|
|
CB
|
B:ALA75
|
3.4
|
53.0
|
1.0
|
|
CD
|
B:PRO74
|
3.7
|
58.5
|
1.0
|
|
HG2
|
B:PRO74
|
3.8
|
68.3
|
1.0
|
|
N
|
B:PRO74
|
3.8
|
54.8
|
1.0
|
|
CB
|
B:PRO74
|
3.8
|
53.9
|
1.0
|
|
CA
|
B:ALA75
|
3.9
|
51.0
|
1.0
|
|
OE1
|
B:GLU73
|
3.9
|
62.9
|
1.0
|
|
CG
|
B:PRO74
|
4.0
|
56.9
|
1.0
|
|
C
|
B:PRO74
|
4.1
|
50.5
|
1.0
|
|
CB
|
B:GLU73
|
4.1
|
54.6
|
1.0
|
|
CA
|
B:PRO74
|
4.2
|
52.0
|
1.0
|
|
HB1
|
B:ALA75
|
4.3
|
63.6
|
1.0
|
|
HA
|
B:ALA75
|
4.4
|
61.1
|
1.0
|
|
C
|
B:GLU73
|
4.4
|
52.5
|
1.0
|
|
HD3
|
B:PRO74
|
4.5
|
70.2
|
1.0
|
|
MG
|
B:MG505
|
4.6
|
34.6
|
1.0
|
|
HB2
|
B:GLU73
|
4.6
|
65.6
|
1.0
|
|
HB3
|
B:PRO74
|
4.7
|
64.7
|
1.0
|
|
H
|
B:VAL76
|
4.7
|
58.5
|
1.0
|
|
CA
|
B:GLU73
|
4.7
|
54.7
|
1.0
|
|
CD
|
B:GLU73
|
4.7
|
60.7
|
1.0
|
|
HA
|
B:GLU73
|
4.7
|
65.7
|
1.0
|
|
CG
|
B:GLU73
|
4.9
|
57.0
|
1.0
|
|
HG3
|
B:PRO74
|
5.0
|
68.3
|
1.0
|
|
Chlorine binding site 10 out
of 12 in 4x8d
Go back to
Chlorine Binding Sites List in 4x8d
Chlorine binding site 10 out
of 12 in the Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Ergothioneine-Biosynthetic Sulfoxide Synthase Egtb in Complex with N, N-Dimethyl-Histidine and Gamma-Glutamyl-Cysteine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl508
b:68.2
occ:1.00
|
H
|
B:ALA82
|
2.3
|
49.4
|
1.0
|
|
HE1
|
B:HIS51
|
2.9
|
43.3
|
1.0
|
|
HB3
|
B:ALA82
|
3.1
|
49.9
|
1.0
|
|
HA
|
B:ASP81
|
3.1
|
51.4
|
1.0
|
|
N
|
B:ALA82
|
3.1
|
41.2
|
1.0
|
|
HB2
|
B:ALA82
|
3.5
|
49.9
|
1.0
|
|
CB
|
B:ALA82
|
3.6
|
41.5
|
1.0
|
|
CE1
|
B:HIS51
|
3.7
|
36.1
|
1.0
|
|
HD2
|
B:PHE83
|
3.8
|
62.3
|
1.0
|
|
O
|
B:TYR80
|
3.9
|
40.2
|
1.0
|
|
O
|
B:HOH886
|
3.9
|
29.4
|
1.0
|
|
CA
|
B:ASP81
|
3.9
|
42.8
|
1.0
|
|
H
|
B:PHE83
|
4.0
|
53.3
|
1.0
|
|
CA
|
B:ALA82
|
4.0
|
42.1
|
1.0
|
|
C
|
B:ASP81
|
4.0
|
41.7
|
1.0
|
|
O
|
B:HOH800
|
4.0
|
58.8
|
1.0
|
|
OD1
|
B:ASP81
|
4.1
|
47.7
|
1.0
|
|
HH
|
B:TYR377
|
4.2
|
45.5
|
1.0
|
|
HD1
|
B:HIS51
|
4.3
|
43.9
|
1.0
|
|
SG2
|
B:3GC501
|
4.3
|
34.4
|
1.0
|
|
HG2
|
B:3GC501
|
4.3
|
41.2
|
1.0
|
|
HE22
|
B:GLN55
|
4.3
|
49.7
|
1.0
|
|
ND1
|
B:HIS51
|
4.4
|
36.6
|
1.0
|
|
HE2
|
B:PHE83
|
4.5
|
60.7
|
1.0
|
|
NE2
|
B:GLN55
|
4.5
|
41.4
|
1.0
|
|
CD2
|
B:PHE83
|
4.5
|
52.0
|
1.0
|
|
HB1
|
B:ALA82
|
4.5
|
49.9
|
1.0
|
|
OH
|
B:TYR377
|
4.5
|
38.0
|
1.0
|
|
N
|
B:PHE83
|
4.6
|
44.4
|
1.0
|
|
CG
|
B:ASP81
|
4.7
|
47.9
|
1.0
|
|
HE21
|
B:GLN55
|
4.7
|
49.7
|
1.0
|
|
HA
|
B:ALA82
|
4.7
|
50.5
|
1.0
|
|
C
|
B:TYR80
|
4.8
|
42.0
|
1.0
|
|
NE2
|
B:HIS51
|
4.8
|
34.4
|
1.0
|
|
C
|
B:ALA82
|
4.8
|
43.6
|
1.0
|
|
HH2
|
B:TRP47
|
4.8
|
43.0
|
1.0
|
|
CD
|
B:GLN55
|
4.8
|
40.1
|
1.0
|
|
N
|
B:ASP81
|
4.8
|
43.3
|
1.0
|
|
CE2
|
B:PHE83
|
4.9
|
50.6
|
1.0
|
|
CB
|
B:ASP81
|
4.9
|
44.8
|
1.0
|
|
Reference:
K.V.Goncharenko,
A.Vit,
W.Blankenfeldt,
F.P.Seebeck.
Structure of the Sulfoxide Synthase Egtb From the Ergothioneine Biosynthetic Pathway. Angew.Chem.Int.Ed.Engl. 2015.
ISSN: ESSN 1521-3773
PubMed: 25597398
DOI: 10.1002/ANIE.201410045
Page generated: Sat Dec 12 11:19:45 2020
|
