Chlorine in PDB 7std: Scytalone Dehydratase Plus Inhibitor 4
Enzymatic activity of Scytalone Dehydratase Plus Inhibitor 4
All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 4:
4.2.1.94;
Protein crystallography data
The structure of Scytalone Dehydratase Plus Inhibitor 4, PDB code: 7std
was solved by
Z.Wawrzak,
T.Sandalova,
J.J.Steffens,
G.S.Basarab,
T.Lundqvist,
Y.Lindqvist,
D.B.Jordan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
8.00 /
1.80
|
Space group
|
I 2 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
80.570,
91.060,
161.680,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.7 /
22.9
|
Other elements in 7std:
The structure of Scytalone Dehydratase Plus Inhibitor 4 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Scytalone Dehydratase Plus Inhibitor 4
(pdb code 7std). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the
Scytalone Dehydratase Plus Inhibitor 4, PDB code: 7std:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Chlorine binding site 1 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 1 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:2.0
occ:1.00
|
CL0
|
A:CRP600
|
0.0
|
2.0
|
1.0
|
C4'
|
A:CRP600
|
1.7
|
19.7
|
1.0
|
C3'
|
A:CRP600
|
2.7
|
18.6
|
1.0
|
C5'
|
A:CRP600
|
2.7
|
21.0
|
1.0
|
O
|
A:GLY165
|
3.5
|
19.6
|
1.0
|
C
|
A:GLY165
|
3.5
|
23.2
|
1.0
|
CE2
|
A:PHE53
|
3.9
|
28.1
|
1.0
|
CD2
|
A:LEU54
|
3.9
|
22.8
|
1.0
|
N
|
A:ARG166
|
3.9
|
25.6
|
1.0
|
C2'
|
A:CRP600
|
4.0
|
20.5
|
1.0
|
C6'
|
A:CRP600
|
4.0
|
21.1
|
1.0
|
CA
|
A:GLY165
|
4.0
|
24.0
|
1.0
|
CG2
|
A:VAL75
|
4.1
|
21.7
|
1.0
|
CD2
|
A:PHE169
|
4.1
|
23.0
|
1.0
|
CA
|
A:ARG166
|
4.2
|
28.8
|
1.0
|
CB
|
A:PHE169
|
4.4
|
23.4
|
1.0
|
C1'
|
A:CRP600
|
4.5
|
19.9
|
1.0
|
CZ
|
A:PHE53
|
4.6
|
27.1
|
1.0
|
CG
|
A:PHE169
|
4.7
|
25.3
|
1.0
|
CG
|
A:ARG166
|
4.7
|
48.3
|
1.0
|
CD2
|
A:PHE53
|
4.8
|
28.2
|
1.0
|
CG1
|
A:VAL75
|
4.9
|
18.4
|
1.0
|
CB
|
A:PHE162
|
4.9
|
19.2
|
1.0
|
CE2
|
A:PHE169
|
5.0
|
24.0
|
1.0
|
|
Chlorine binding site 2 out
of 9 in 7std
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Chlorine Binding Sites List in 7std
Chlorine binding site 2 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:2.0
occ:1.00
|
CL1
|
A:CRP600
|
0.0
|
2.0
|
1.0
|
C2
|
A:CRP600
|
1.8
|
16.2
|
1.0
|
C3
|
A:CRP600
|
2.8
|
17.9
|
1.0
|
C1
|
A:CRP600
|
2.9
|
19.4
|
1.0
|
CL2
|
A:CRP600
|
3.0
|
2.0
|
1.0
|
C
|
A:CRP600
|
3.1
|
23.8
|
1.0
|
O
|
A:CRP600
|
3.4
|
22.6
|
1.0
|
CD2
|
A:HIS85
|
3.7
|
16.1
|
1.0
|
CZ2
|
A:TRP26
|
3.7
|
16.0
|
1.0
|
CH2
|
A:TRP26
|
3.7
|
19.4
|
1.0
|
N
|
A:CRP600
|
3.8
|
18.2
|
1.0
|
CD2
|
A:LEU106
|
3.9
|
26.1
|
1.0
|
CD1
|
A:LEU147
|
4.0
|
19.0
|
1.0
|
C4
|
A:CRP600
|
4.1
|
18.8
|
1.0
|
OD1
|
A:ASN131
|
4.1
|
19.7
|
1.0
|
C5
|
A:CRP600
|
4.2
|
21.3
|
1.0
|
NE2
|
A:HIS85
|
4.3
|
14.6
|
1.0
|
O
|
A:HOH628
|
4.5
|
22.0
|
1.0
|
CE2
|
A:TYR30
|
4.5
|
14.4
|
1.0
|
C7'
|
A:CRP600
|
4.8
|
16.3
|
1.0
|
CG
|
A:HIS85
|
4.8
|
15.1
|
1.0
|
CG2
|
A:VAL108
|
5.0
|
14.7
|
1.0
|
|
Chlorine binding site 3 out
of 9 in 7std
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Chlorine Binding Sites List in 7std
Chlorine binding site 3 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_03.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl600
b:2.0
occ:1.00
|
CL2
|
A:CRP600
|
0.0
|
2.0
|
1.0
|
C2
|
A:CRP600
|
1.8
|
16.2
|
1.0
|
C3
|
A:CRP600
|
2.9
|
17.9
|
1.0
|
C1
|
A:CRP600
|
2.9
|
19.4
|
1.0
|
CL1
|
A:CRP600
|
3.0
|
2.0
|
1.0
|
C4
|
A:CRP600
|
3.2
|
18.8
|
1.0
|
C5
|
A:CRP600
|
3.2
|
21.3
|
1.0
|
ND2
|
A:ASN131
|
3.3
|
15.6
|
1.0
|
CB
|
A:PRO149
|
3.7
|
20.6
|
1.0
|
OD1
|
A:ASN131
|
3.8
|
19.7
|
1.0
|
OG
|
A:SER129
|
3.8
|
18.7
|
1.0
|
CD2
|
A:LEU106
|
3.9
|
26.1
|
1.0
|
CG
|
A:ASN131
|
4.0
|
16.5
|
1.0
|
CB
|
A:SER129
|
4.0
|
14.6
|
1.0
|
C
|
A:CRP600
|
4.1
|
23.8
|
1.0
|
O
|
A:CRP600
|
4.5
|
22.6
|
1.0
|
C6
|
A:CRP600
|
4.6
|
19.7
|
1.0
|
CG
|
A:PRO149
|
4.6
|
19.1
|
1.0
|
CG1
|
A:ILE151
|
4.6
|
19.8
|
1.0
|
CG2
|
A:VAL108
|
4.8
|
14.7
|
1.0
|
CA
|
A:PRO149
|
4.8
|
20.7
|
1.0
|
CD1
|
A:ILE151
|
4.8
|
21.4
|
1.0
|
|
Chlorine binding site 4 out
of 9 in 7std
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Chlorine Binding Sites List in 7std
Chlorine binding site 4 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_04.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:2.0
occ:1.00
|
CL0
|
B:CRP601
|
0.0
|
2.0
|
1.0
|
C4'
|
B:CRP601
|
1.8
|
21.0
|
1.0
|
C3'
|
B:CRP601
|
2.7
|
21.2
|
1.0
|
C5'
|
B:CRP601
|
2.7
|
21.4
|
1.0
|
O
|
B:GLY165
|
3.5
|
28.9
|
1.0
|
C
|
B:GLY165
|
3.6
|
29.4
|
1.0
|
CE2
|
B:PHE53
|
3.9
|
24.7
|
1.0
|
N
|
B:ARG166
|
4.0
|
30.7
|
1.0
|
C2'
|
B:CRP601
|
4.0
|
22.0
|
1.0
|
C6'
|
B:CRP601
|
4.0
|
21.6
|
1.0
|
CA
|
B:GLY165
|
4.0
|
28.6
|
1.0
|
CG2
|
B:VAL75
|
4.0
|
19.0
|
1.0
|
CD2
|
B:PHE169
|
4.0
|
26.1
|
1.0
|
CD2
|
B:LEU54
|
4.2
|
21.1
|
1.0
|
CA
|
B:ARG166
|
4.4
|
34.1
|
1.0
|
CZ
|
B:PHE53
|
4.5
|
28.8
|
1.0
|
CB
|
B:PHE169
|
4.5
|
27.0
|
1.0
|
C1'
|
B:CRP601
|
4.5
|
22.5
|
1.0
|
CG
|
B:PHE169
|
4.7
|
24.0
|
1.0
|
CG
|
B:ARG166
|
4.8
|
49.0
|
1.0
|
CG1
|
B:VAL75
|
4.9
|
17.2
|
1.0
|
CE2
|
B:PHE169
|
4.9
|
23.9
|
1.0
|
CB
|
B:PHE162
|
4.9
|
24.5
|
1.0
|
CD2
|
B:PHE53
|
5.0
|
22.6
|
1.0
|
|
Chlorine binding site 5 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 5 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_05.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:2.0
occ:1.00
|
CL1
|
B:CRP601
|
0.0
|
2.0
|
1.0
|
C2
|
B:CRP601
|
1.8
|
14.2
|
1.0
|
C3
|
B:CRP601
|
2.8
|
17.1
|
1.0
|
C1
|
B:CRP601
|
2.9
|
18.8
|
1.0
|
CL2
|
B:CRP601
|
3.0
|
2.0
|
1.0
|
C
|
B:CRP601
|
3.1
|
20.6
|
1.0
|
O
|
B:CRP601
|
3.4
|
22.8
|
1.0
|
CH2
|
B:TRP26
|
3.6
|
18.5
|
1.0
|
CZ2
|
B:TRP26
|
3.7
|
16.7
|
1.0
|
N
|
B:CRP601
|
3.7
|
20.3
|
1.0
|
CD2
|
B:HIS85
|
3.7
|
15.3
|
1.0
|
CD1
|
B:LEU147
|
3.9
|
19.7
|
1.0
|
CD2
|
B:LEU106
|
4.0
|
26.5
|
1.0
|
C4
|
B:CRP601
|
4.1
|
18.1
|
1.0
|
OD1
|
B:ASN131
|
4.1
|
18.9
|
1.0
|
O
|
B:HOH610
|
4.2
|
21.3
|
1.0
|
C5
|
B:CRP601
|
4.2
|
19.7
|
1.0
|
NE2
|
B:HIS85
|
4.4
|
18.5
|
1.0
|
CE2
|
B:TYR30
|
4.4
|
16.7
|
1.0
|
C7'
|
B:CRP601
|
4.7
|
21.3
|
1.0
|
CG
|
B:HIS85
|
4.9
|
18.3
|
1.0
|
CD2
|
B:TYR30
|
4.9
|
15.7
|
1.0
|
CZ3
|
B:TRP26
|
4.9
|
17.6
|
1.0
|
|
Chlorine binding site 6 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 6 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_06.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl601
b:2.0
occ:1.00
|
CL2
|
B:CRP601
|
0.0
|
2.0
|
1.0
|
C2
|
B:CRP601
|
1.8
|
14.2
|
1.0
|
C1
|
B:CRP601
|
2.9
|
18.8
|
1.0
|
C3
|
B:CRP601
|
2.9
|
17.1
|
1.0
|
CL1
|
B:CRP601
|
3.0
|
2.0
|
1.0
|
C5
|
B:CRP601
|
3.2
|
19.7
|
1.0
|
C4
|
B:CRP601
|
3.2
|
18.1
|
1.0
|
ND2
|
B:ASN131
|
3.3
|
10.2
|
1.0
|
CB
|
B:PRO149
|
3.6
|
23.0
|
1.0
|
OD1
|
B:ASN131
|
3.7
|
18.9
|
1.0
|
OG
|
B:SER129
|
3.9
|
20.4
|
1.0
|
CG
|
B:ASN131
|
4.0
|
13.6
|
1.0
|
CB
|
B:SER129
|
4.1
|
16.9
|
1.0
|
C
|
B:CRP601
|
4.1
|
20.6
|
1.0
|
CD2
|
B:LEU106
|
4.1
|
26.5
|
1.0
|
O
|
B:CRP601
|
4.5
|
22.8
|
1.0
|
CG
|
B:PRO149
|
4.5
|
22.8
|
1.0
|
C6
|
B:CRP601
|
4.6
|
19.1
|
1.0
|
CG1
|
B:ILE151
|
4.7
|
24.1
|
1.0
|
CD1
|
B:ILE151
|
4.8
|
26.9
|
1.0
|
CA
|
B:PRO149
|
4.8
|
22.4
|
1.0
|
CG2
|
B:VAL108
|
4.8
|
11.3
|
1.0
|
CB
|
B:LEU106
|
5.0
|
19.1
|
1.0
|
CD1
|
B:LEU147
|
5.0
|
19.7
|
1.0
|
|
Chlorine binding site 7 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 7 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_07.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl602
b:2.0
occ:1.00
|
CL0
|
C:CRP602
|
0.0
|
2.0
|
1.0
|
C4'
|
C:CRP602
|
1.7
|
16.4
|
1.0
|
C3'
|
C:CRP602
|
2.7
|
19.2
|
1.0
|
C5'
|
C:CRP602
|
2.7
|
17.3
|
1.0
|
O
|
C:GLY165
|
3.4
|
24.5
|
1.0
|
C
|
C:GLY165
|
3.5
|
24.7
|
1.0
|
N
|
C:ARG166
|
3.9
|
25.4
|
1.0
|
CE2
|
C:PHE53
|
4.0
|
25.1
|
1.0
|
C2'
|
C:CRP602
|
4.0
|
20.9
|
1.0
|
C6'
|
C:CRP602
|
4.0
|
17.9
|
1.0
|
CG2
|
C:VAL75
|
4.0
|
17.6
|
1.0
|
CA
|
C:GLY165
|
4.1
|
22.9
|
1.0
|
CD2
|
C:PHE169
|
4.1
|
19.8
|
1.0
|
CD2
|
C:LEU54
|
4.2
|
17.3
|
1.0
|
CA
|
C:ARG166
|
4.2
|
29.3
|
1.0
|
CB
|
C:PHE169
|
4.4
|
22.6
|
1.0
|
CZ
|
C:PHE53
|
4.5
|
22.3
|
1.0
|
C1'
|
C:CRP602
|
4.5
|
19.7
|
1.0
|
CG
|
C:ARG166
|
4.6
|
44.3
|
1.0
|
CG
|
C:PHE169
|
4.6
|
22.9
|
1.0
|
CB
|
C:PHE162
|
4.9
|
19.2
|
1.0
|
CG1
|
C:VAL75
|
5.0
|
17.7
|
1.0
|
|
Chlorine binding site 8 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 8 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_08.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl602
b:2.0
occ:1.00
|
CL1
|
C:CRP602
|
0.0
|
2.0
|
1.0
|
C2
|
C:CRP602
|
1.8
|
16.5
|
1.0
|
C3
|
C:CRP602
|
2.8
|
19.3
|
1.0
|
C1
|
C:CRP602
|
2.9
|
18.9
|
1.0
|
CL2
|
C:CRP602
|
3.0
|
2.0
|
1.0
|
C
|
C:CRP602
|
3.1
|
20.6
|
1.0
|
O
|
C:CRP602
|
3.4
|
19.1
|
1.0
|
CH2
|
C:TRP26
|
3.6
|
17.1
|
1.0
|
CZ2
|
C:TRP26
|
3.6
|
15.0
|
1.0
|
CD2
|
C:HIS85
|
3.7
|
16.2
|
1.0
|
N
|
C:CRP602
|
3.7
|
18.9
|
1.0
|
CD2
|
C:LEU106
|
4.0
|
28.0
|
1.0
|
CD1
|
C:LEU147
|
4.0
|
17.1
|
1.0
|
C4
|
C:CRP602
|
4.0
|
21.4
|
1.0
|
OD1
|
C:ASN131
|
4.1
|
20.4
|
1.0
|
C5
|
C:CRP602
|
4.2
|
20.7
|
1.0
|
O
|
C:HOH613
|
4.2
|
21.1
|
1.0
|
NE2
|
C:HIS85
|
4.3
|
19.6
|
1.0
|
CE2
|
C:TYR30
|
4.4
|
15.9
|
1.0
|
C7'
|
C:CRP602
|
4.8
|
19.5
|
1.0
|
CG
|
C:HIS85
|
4.9
|
16.3
|
1.0
|
CZ3
|
C:TRP26
|
4.9
|
13.8
|
1.0
|
CE2
|
C:TRP26
|
5.0
|
15.8
|
1.0
|
CG
|
C:ASN131
|
5.0
|
16.4
|
1.0
|
|
Chlorine binding site 9 out
of 9 in 7std
Go back to
Chlorine Binding Sites List in 7std
Chlorine binding site 9 out
of 9 in the Scytalone Dehydratase Plus Inhibitor 4
![](/pictures/CL/pdb/st/7std-CL-sphere_09.jpg) Mono view
![](/pictures/CL/pdb/st/7std-CL-sphere_09_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl602
b:2.0
occ:1.00
|
CL2
|
C:CRP602
|
0.0
|
2.0
|
1.0
|
C2
|
C:CRP602
|
1.8
|
16.5
|
1.0
|
C1
|
C:CRP602
|
2.9
|
18.9
|
1.0
|
C3
|
C:CRP602
|
2.9
|
19.3
|
1.0
|
CL1
|
C:CRP602
|
3.0
|
2.0
|
1.0
|
C5
|
C:CRP602
|
3.1
|
20.7
|
1.0
|
C4
|
C:CRP602
|
3.2
|
21.4
|
1.0
|
ND2
|
C:ASN131
|
3.3
|
12.7
|
1.0
|
OD1
|
C:ASN131
|
3.7
|
20.4
|
1.0
|
CB
|
C:PRO149
|
3.8
|
18.7
|
1.0
|
CD1
|
C:ILE151
|
3.8
|
30.1
|
1.0
|
CG
|
C:ASN131
|
3.9
|
16.4
|
1.0
|
CD2
|
C:LEU106
|
4.0
|
28.0
|
1.0
|
OG
|
C:SER129
|
4.1
|
15.9
|
1.0
|
C
|
C:CRP602
|
4.1
|
20.6
|
1.0
|
CB
|
C:SER129
|
4.2
|
19.0
|
1.0
|
O
|
C:CRP602
|
4.4
|
19.1
|
1.0
|
C6
|
C:CRP602
|
4.6
|
20.7
|
1.0
|
CG
|
C:PRO149
|
4.8
|
22.2
|
1.0
|
CD1
|
C:LEU147
|
4.9
|
17.1
|
1.0
|
CA
|
C:PRO149
|
4.9
|
18.6
|
1.0
|
CG2
|
C:VAL108
|
4.9
|
13.6
|
1.0
|
|
Reference:
Z.Wawrzak,
T.Sandalova,
J.J.Steffens,
G.S.Basarab,
T.Lundqvist,
Y.Lindqvist,
D.B.Jordan.
High-Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH. Proteins V. 35 425 1999.
ISSN: ISSN 0887-3585
PubMed: 10382670
DOI: 10.1002/(SICI)1097-0134(19990601)35:4<425::AID-PROT6>3.3.CO;2-T
Page generated: Tue Jul 30 04:16:37 2024
|