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Chlorine in PDB 7zqr: Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor

Enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor:
1.14.15.29;

Protein crystallography data

The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7zqr was solved by M.Snee, M.Katariya, R.Tunnicliffe, C.Levy, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.22 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 136.782, 69.109, 144.785, 90, 94.01, 90
R / Rfree (%) 18 / 20.8

Other elements in 7zqr:

The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor also contains other interesting chemical elements:

Iron (Fe) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor (pdb code 7zqr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7zqr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 1 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1209

b:39.3
occ:1.00
 O A:HOH1638 3.1 43.6 1.0
N A:LYS101 3.2 21.7 1.0
ND2 A:ASN203 3.4 44.1 1.0
O A:HOH1377 3.4 37.1 1.0
CB A:PHE100 3.5 23.1 1.0
CG A:LYS101 3.8 34.4 1.0
CB A:LYS101 3.8 28.1 1.0
OD1 A:ASN203 3.9 45.1 1.0
CD1 A:PHE100 3.9 20.2 1.0
CA A:PHE100 3.9 22.4 1.0
CG A:ASN203 4.1 44.4 1.0
C A:PHE100 4.1 25.4 1.0
CD1 A:ILE104 4.1 23.1 1.0
CA A:LYS101 4.2 24.8 1.0
CG A:PHE100 4.2 24.1 1.0
CE A:LYS101 4.7 49.9 1.0
CB A:ILE104 4.7 26.0 1.0
OE1 A:GLU204 4.8 33.5 1.0
CG1 A:ILE104 4.8 26.2 1.0
O A:HOH1489 4.9 24.0 1.0
CD A:LYS101 4.9 43.1 1.0

Chlorine binding site 2 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 2 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1210

b:63.3
occ:1.00
 O A:HOH1585 3.1 56.0 1.0
N A:GLU325 3.2 32.6 1.0
CA A:TYR324 3.8 30.6 1.0
CB A:GLU325 3.8 37.9 1.0
C A:TYR324 4.0 33.5 1.0
CA A:GLU325 4.1 31.8 1.0
NH1 A:ARG322 4.1 44.2 1.0
O A:ASP323 4.5 32.5 1.0
O A:GLU325 4.6 33.4 1.0
CG A:TYR324 4.7 31.8 1.0
CD2 A:TYR324 4.7 36.3 1.0
N A:TYR324 4.7 32.4 1.0
CB A:TYR324 4.8 29.5 1.0
C A:GLU325 4.9 31.1 1.0
NE2 A:GLN330 5.0 60.1 1.0
C A:ASP323 5.0 34.0 1.0

Chlorine binding site 3 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 3 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1211

b:62.1
occ:1.00
 NH1 A:ARG113 3.0 30.3 1.0
O A:HOH1458 3.0 48.9 1.0
NH2 A:ARG113 3.8 29.1 1.0
CZ A:ARG113 3.8 30.6 1.0
OE2 A:GLU110 3.9 36.5 1.0
CD A:GLU110 4.4 36.3 1.0
OE1 A:GLU110 4.4 37.8 1.0
O A:HOH1539 4.8 33.9 1.0
OH A:TYR92 4.8 34.9 1.0

Chlorine binding site 4 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 4 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1212

b:46.6
occ:1.00
 O A:HOH1516 2.8 45.4 1.0
NH1 A:ARG361 3.0 30.8 1.0
O A:HOH1344 3.0 35.7 1.0
N A:GLN352 3.3 36.5 1.0
CA A:PHE351 3.8 27.9 1.0
CG A:ARG361 3.9 27.3 1.0
CD A:ARG361 3.9 26.0 1.0
CD1 A:PHE351 4.0 27.0 1.0
C A:PHE351 4.1 37.4 1.0
CB A:GLN352 4.1 44.0 1.0
CZ A:ARG361 4.1 31.1 1.0
CB A:PHE351 4.2 26.2 1.0
CA A:GLN352 4.2 40.8 1.0
O A:GLN352 4.4 39.8 1.0
O A:PRO363 4.4 27.7 1.0
O A:VAL350 4.4 33.6 1.0
NE A:ARG361 4.5 24.8 1.0
CG A:PHE351 4.6 26.4 1.0
C A:GLN352 4.8 38.0 1.0
O A:HOH1567 4.8 29.2 1.0
N A:PHE351 5.0 28.6 1.0

Chlorine binding site 5 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 5 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1213

b:38.2
occ:1.00
 O A:PRO98 2.7 21.6 1.0
O A:GLY62 2.8 24.3 1.0
NE2 A:GLN57 2.9 22.0 1.0
NH1 A:ARG336 3.0 20.9 1.0
OE1 A:GLN57 3.4 23.3 1.0
NH2 A:ARG336 3.5 22.2 1.0
CD A:GLN57 3.6 25.0 1.0
CZ A:ARG336 3.7 24.7 1.0
C A:GLY62 3.7 23.5 1.0
CD2 A:PHE65 3.8 20.9 1.0
C A:PRO98 4.0 23.7 1.0
OG1 A:THR29 4.2 23.4 1.0
CD2 A:PHE70 4.3 23.2 1.0
CE2 A:PHE70 4.3 22.3 1.0
CA A:GLY62 4.4 22.3 1.0
CB A:PHE65 4.5 23.0 1.0
N A:GLY63 4.6 23.0 1.0
CG A:PHE65 4.6 22.2 1.0
CD A:ARG99 4.7 28.4 1.0
CE2 A:PHE65 4.7 21.6 1.0
NH1 A:ARG99 4.7 29.2 1.0
CA A:ARG99 4.8 20.2 1.0
CA A:GLY63 4.8 24.5 1.0
CA A:PRO98 4.8 20.5 1.0
N A:ARG99 4.9 20.4 1.0
NE A:ARG336 4.9 23.0 1.0
CB A:THR29 5.0 20.1 1.0
CG2 A:THR29 5.0 23.7 1.0

Chlorine binding site 6 out of 6 in 7zqr

Go back to Chlorine Binding Sites List in 7zqr
Chlorine binding site 6 out of 6 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:49.2
occ:1.00
 O B:HOH610 2.8 40.8 1.0
NH1 B:ARG361 3.0 29.3 1.0
N B:GLN352 3.8 48.5 1.0
CG B:ARG361 3.8 32.0 1.0
CD B:ARG361 3.8 31.2 1.0
CD1 B:PHE351 3.9 33.9 1.0
CA B:PHE351 4.0 35.3 1.0
O B:PRO363 4.1 34.3 1.0
CZ B:ARG361 4.1 33.1 1.0
CG B:GLN352 4.2 58.7 1.0
CB B:PHE351 4.3 32.5 1.0
C B:PHE351 4.4 44.9 1.0
NE B:ARG361 4.4 33.0 1.0
O B:VAL350 4.5 38.8 1.0
CG B:PHE351 4.6 35.0 1.0
O B:GLN352 4.7 42.8 1.0
CA B:GLN352 4.8 53.2 1.0
CE1 B:PHE351 4.9 29.9 1.0
CB B:GLN352 4.9 62.6 1.0
O B:HOH767 5.0 39.6 1.0

Reference:

M.M.Katariya, M.Snee, R.B.Tunnicliffe, M.E.Kavanagh, H.I.M.Boshoff, C.N.Amadi, C.W.Levy, A.W.Munro, C.Abell, D.Leys, A.G.Coyne, K.J.Mclean. Structure Based Discovery of Inhibitors of CYP125 and CYP142 From Mycobacterium Tuberculosis. Chemistry 03868 2023.
ISSN: ISSN 0947-6539
PubMed: 36912255
DOI: 10.1002/CHEM.202203868
Page generated: Sun Jul 13 08:50:18 2025

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