Chlorine in PDB 3lbe: The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
Protein crystallography data
The structure of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa, PDB code: 3lbe
was solved by
X.-D.Su,
Q.M.Hou,
X.X.Fan,
J.Nan,
X.Liu,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
34.29 /
1.70
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
68.536,
68.536,
118.817,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
12.9 /
18.8
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
(pdb code 3lbe). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa, PDB code: 3lbe:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 3lbe
Go back to
Chlorine Binding Sites List in 3lbe
Chlorine binding site 1 out
of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl131
b:58.6
occ:1.00
|
N
|
A:GLN108
|
3.1
|
42.8
|
1.0
|
O
|
A:HOH136
|
3.3
|
59.3
|
1.0
|
N
|
A:THR84
|
3.3
|
37.4
|
1.0
|
CB
|
A:GLN108
|
3.4
|
20.0
|
1.0
|
CB
|
A:ASN107
|
3.5
|
43.2
|
1.0
|
OD1
|
A:ASP83
|
3.6
|
47.5
|
1.0
|
CA
|
A:ASP83
|
3.7
|
37.7
|
1.0
|
O
|
A:THR84
|
3.7
|
40.2
|
1.0
|
CB
|
A:ASP83
|
3.8
|
39.4
|
1.0
|
CG
|
A:ASP83
|
3.8
|
42.1
|
1.0
|
CA
|
A:GLN108
|
3.8
|
47.4
|
1.0
|
C
|
A:ASP83
|
4.0
|
39.0
|
1.0
|
C
|
A:ASN107
|
4.1
|
43.2
|
1.0
|
CA
|
A:ASN107
|
4.2
|
40.4
|
1.0
|
CG
|
A:ASN107
|
4.2
|
45.9
|
1.0
|
CA
|
A:THR84
|
4.3
|
38.3
|
1.0
|
C
|
A:THR84
|
4.4
|
37.3
|
1.0
|
OE1
|
A:GLN108
|
4.5
|
20.0
|
1.0
|
N
|
A:LEU109
|
4.6
|
50.9
|
1.0
|
CG
|
A:GLN108
|
4.6
|
20.0
|
1.0
|
CB
|
A:THR84
|
4.6
|
40.6
|
1.0
|
OD2
|
A:ASP83
|
4.7
|
43.6
|
1.0
|
ND2
|
A:ASN107
|
4.7
|
44.5
|
1.0
|
C
|
A:GLN108
|
4.7
|
49.0
|
1.0
|
OD1
|
A:ASN107
|
4.8
|
44.1
|
1.0
|
CD
|
A:GLN108
|
4.9
|
20.0
|
1.0
|
N
|
A:ASP83
|
4.9
|
36.1
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 3lbe
Go back to
Chlorine Binding Sites List in 3lbe
Chlorine binding site 2 out
of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl131
b:48.0
occ:1.00
|
N
|
B:TYR38
|
3.1
|
27.5
|
1.0
|
N
|
A:ARG10
|
3.2
|
29.2
|
1.0
|
O
|
A:HOH162
|
3.3
|
37.0
|
1.0
|
CB
|
B:ASN37
|
3.4
|
25.7
|
1.0
|
O
|
A:HOH239
|
3.6
|
41.7
|
1.0
|
CB
|
B:TYR38
|
3.7
|
32.2
|
1.0
|
CA
|
A:ILE9
|
3.8
|
33.4
|
1.0
|
CA
|
B:TYR38
|
3.9
|
31.5
|
1.0
|
CA
|
B:ASN37
|
4.0
|
25.2
|
1.0
|
CD2
|
B:TYR38
|
4.0
|
32.2
|
1.0
|
CB
|
A:ARG10
|
4.0
|
26.8
|
1.0
|
C
|
B:ASN37
|
4.0
|
27.4
|
1.0
|
CG
|
B:TYR38
|
4.0
|
32.1
|
1.0
|
C
|
A:ILE9
|
4.0
|
31.8
|
1.0
|
CB
|
A:ILE9
|
4.0
|
33.2
|
1.0
|
CA
|
A:ARG10
|
4.2
|
30.1
|
1.0
|
CG
|
B:ASN37
|
4.3
|
26.2
|
1.0
|
CG2
|
A:ILE9
|
4.4
|
35.0
|
1.0
|
N
|
B:TYR39
|
4.6
|
26.5
|
1.0
|
C
|
B:TYR38
|
4.7
|
30.9
|
1.0
|
O
|
A:ARG10
|
4.7
|
31.5
|
1.0
|
O
|
B:HOH139
|
4.8
|
41.5
|
1.0
|
OD1
|
B:ASN37
|
4.9
|
28.0
|
1.0
|
CE2
|
B:TYR38
|
4.9
|
30.3
|
1.0
|
ND2
|
B:ASN37
|
4.9
|
29.3
|
1.0
|
O
|
A:GLU8
|
4.9
|
38.7
|
1.0
|
C
|
A:ARG10
|
5.0
|
29.6
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 3lbe
Go back to
Chlorine Binding Sites List in 3lbe
Chlorine binding site 3 out
of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl132
b:78.1
occ:1.00
|
O
|
B:GLU112
|
2.9
|
26.9
|
1.0
|
O
|
B:HOH225
|
3.1
|
55.3
|
1.0
|
ND1
|
D:HIS93
|
3.6
|
25.5
|
1.0
|
N
|
B:GLU112
|
3.8
|
24.6
|
1.0
|
C
|
B:GLU112
|
3.9
|
23.5
|
1.0
|
CE
|
B:LYS77
|
4.0
|
40.4
|
1.0
|
CB
|
B:LEU76
|
4.1
|
21.0
|
1.0
|
CB
|
B:GLU112
|
4.1
|
30.5
|
0.5
|
CA
|
B:GLU112
|
4.1
|
23.9
|
0.5
|
CA
|
B:GLU112
|
4.1
|
22.6
|
0.5
|
CB
|
B:GLU112
|
4.2
|
27.8
|
0.5
|
O
|
D:HOH141
|
4.3
|
37.4
|
1.0
|
O
|
D:VAL92
|
4.3
|
25.6
|
1.0
|
CB
|
B:LYS77
|
4.4
|
24.2
|
1.0
|
CE1
|
D:HIS93
|
4.5
|
26.5
|
1.0
|
CG
|
D:HIS93
|
4.6
|
23.4
|
1.0
|
CD1
|
B:LEU76
|
4.6
|
22.2
|
1.0
|
NZ
|
B:LYS77
|
4.7
|
43.9
|
1.0
|
CB
|
D:HIS93
|
4.7
|
20.5
|
1.0
|
C
|
B:GLN111
|
4.7
|
23.8
|
1.0
|
O
|
B:LEU76
|
4.7
|
23.0
|
1.0
|
C
|
B:LEU76
|
4.8
|
20.6
|
1.0
|
CG
|
B:GLU112
|
4.8
|
33.7
|
0.5
|
CA
|
D:HIS93
|
4.9
|
20.8
|
1.0
|
CB
|
B:GLN111
|
4.9
|
26.6
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 3lbe
Go back to
Chlorine Binding Sites List in 3lbe
Chlorine binding site 4 out
of 4 in the The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl131
b:75.1
occ:1.00
|
O
|
D:GLU112
|
2.8
|
26.3
|
1.0
|
O
|
D:HOH197
|
3.2
|
51.3
|
1.0
|
ND1
|
B:HIS93
|
3.7
|
26.7
|
1.0
|
C
|
D:GLU112
|
3.8
|
24.8
|
1.0
|
N
|
D:GLU112
|
3.8
|
24.1
|
1.0
|
CE
|
D:LYS77
|
4.0
|
38.4
|
1.0
|
CB
|
D:LEU76
|
4.0
|
20.5
|
1.0
|
CA
|
D:GLU112
|
4.1
|
24.9
|
1.0
|
CB
|
D:GLU112
|
4.1
|
35.0
|
1.0
|
CB
|
D:LYS77
|
4.4
|
22.5
|
1.0
|
O
|
B:VAL92
|
4.4
|
25.6
|
1.0
|
O
|
B:HOH178
|
4.4
|
37.4
|
1.0
|
CE1
|
B:HIS93
|
4.5
|
27.9
|
1.0
|
NZ
|
D:LYS77
|
4.6
|
40.5
|
1.0
|
CD1
|
D:LEU76
|
4.6
|
22.4
|
1.0
|
CG
|
B:HIS93
|
4.6
|
23.5
|
1.0
|
O
|
D:LEU76
|
4.7
|
22.3
|
1.0
|
C
|
D:LEU76
|
4.7
|
19.9
|
1.0
|
C
|
D:GLN111
|
4.7
|
24.3
|
1.0
|
CB
|
B:HIS93
|
4.7
|
20.8
|
1.0
|
O
|
B:HOH305
|
4.9
|
70.6
|
1.0
|
CB
|
D:GLN111
|
4.9
|
25.2
|
1.0
|
CA
|
B:HIS93
|
4.9
|
22.9
|
1.0
|
CG
|
D:LEU76
|
5.0
|
19.9
|
1.0
|
CD
|
D:LYS77
|
5.0
|
33.9
|
1.0
|
N
|
D:LYS77
|
5.0
|
19.3
|
1.0
|
|
Reference:
X.-D.Su,
Q.M.Hou,
X.X.Fan,
J.Nan,
X.Liu.
The Crystal Structure of Smu.793 From Streptococcus Mutans UA159 Bound to Acetyl Coa To Be Published.
Page generated: Sat Jul 20 23:22:00 2024
|