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Chlorine in PDB 7nqn: Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14

Enzymatic activity of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14

All present enzymatic activity of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14:
1.14.19.70;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14, PDB code: 7nqn was solved by I.R.Selvam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.60 / 1.60
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 78.059, 78.059, 263.639, 90, 90, 120
R / Rfree (%) 17.7 / 20.8

Other elements in 7nqn:

The structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 also contains other interesting chemical elements:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 (pdb code 7nqn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14, PDB code: 7nqn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7nqn

Go back to Chlorine Binding Sites List in 7nqn
Chlorine binding site 1 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl414

b:49.3
occ:1.00
 H A:ALA68 2.2 21.6 1.0
O A:HOH1092 2.6 41.4 1.0
HA A:ALA67 3.0 22.4 1.0
N A:ALA68 3.1 17.9 1.0
O A:HOH1019 3.2 44.5 1.0
HB3 A:ALA68 3.2 26.6 1.0
HB2 A:ALA68 3.4 26.6 1.0
CB A:ALA68 3.7 22.2 1.0
CA A:ALA67 3.8 18.7 1.0
O A:HOH672 3.8 34.7 1.0
C A:ALA67 3.9 19.7 1.0
CA A:ALA68 4.0 20.8 1.0
HB1 A:ALA67 4.0 25.7 1.0
O A:HOH961 4.0 42.2 1.0
O A:HOH634 4.4 36.5 1.0
CB A:ALA67 4.4 21.4 1.0
HA A:ALA68 4.5 25.0 1.0
HB1 A:ALA68 4.6 26.6 1.0
O A:ALA66 4.6 20.6 1.0
O A:HOH536 4.6 44.5 1.0
HB2 A:ALA67 4.7 25.7 1.0
N A:ALA67 4.9 17.4 1.0
O A:ALA68 4.9 18.9 1.0
C A:ALA68 5.0 19.8 1.0

Chlorine binding site 2 out of 6 in 7nqn

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Chlorine binding site 2 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl415

b:62.5
occ:1.00
 HN4 A:MES403 2.4 58.0 1.0
H72 A:MES403 2.9 53.2 1.0
O A:HOH940 3.1 50.3 1.0
N4 A:MES403 3.3 48.3 1.0
H82 A:MES403 3.4 58.9 1.0
H32 A:MES403 3.5 58.4 1.0
C7 A:MES403 3.5 44.3 1.0
O A:HOH916 3.8 42.0 1.0
H62 A:MES403 3.8 42.3 1.0
C3 A:MES403 3.9 48.6 1.0
H22 A:MES403 4.0 45.8 1.0
C8 A:MES403 4.0 49.1 1.0
O A:HOH882 4.3 27.5 1.0
C5 A:MES403 4.3 31.7 1.0
H52 A:MES403 4.4 38.1 1.0
C2 A:MES403 4.4 38.2 1.0
H71 A:MES403 4.5 53.2 1.0
C6 A:MES403 4.5 35.2 1.0
H81 A:MES403 4.7 58.9 1.0
H31 A:MES403 4.8 58.4 1.0
O1 A:MES403 5.0 42.5 1.0
O A:HOH695 5.0 36.5 1.0

Chlorine binding site 3 out of 6 in 7nqn

Go back to Chlorine Binding Sites List in 7nqn
Chlorine binding site 3 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl416

b:45.5
occ:1.00
 O A:HOH783 2.4 23.3 1.0
O A:HOH855 2.8 16.4 1.0
HE3 A:MET169 3.0 20.0 1.0
HE2 A:MET169 3.1 20.0 1.0
CE A:MET169 3.3 16.6 1.0
HE1 A:MET169 3.3 20.0 1.0
HB2 A:SER165 3.8 21.8 1.0
O A:SER165 4.1 18.8 1.0
HG13 A:ILE166 4.3 28.1 1.0
OG A:SER165 4.4 19.8 1.0
O A:HOH810 4.5 16.5 1.0
CB A:SER165 4.6 18.1 1.0
HG12 A:ILE166 4.7 28.1 1.0
C A:SER165 4.8 20.8 1.0
HG A:SER165 5.0 23.8 1.0
CG1 A:ILE166 5.0 23.4 1.0

Chlorine binding site 4 out of 6 in 7nqn

Go back to Chlorine Binding Sites List in 7nqn
Chlorine binding site 4 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl417

b:50.9
occ:1.00
 HB2 A:HIS318 3.0 22.4 1.0
O A:HOH670 3.1 20.7 1.0
HB3 A:TYR48 3.3 17.5 1.0
HD1 A:HIS318 3.5 22.1 1.0
HD1 A:TYR48 3.5 22.1 1.0
HB3 A:GLU317 3.5 31.3 0.6
HB2 A:GLU317 3.6 31.3 0.6
HB3 A:GLU317 3.7 31.5 0.4
HB2 A:GLU317 3.7 31.5 0.4
HB2 A:ALA49 3.8 25.7 1.0
CB A:HIS318 3.9 18.7 1.0
HA A:HIS318 4.0 21.8 1.0
CB A:GLU317 4.0 26.1 0.6
O A:GLU317 4.0 26.6 1.0
C A:GLU317 4.1 25.4 1.0
N A:HIS318 4.1 19.8 1.0
H A:ALA49 4.1 20.9 1.0
CB A:GLU317 4.1 26.2 0.4
CD1 A:TYR48 4.1 18.4 1.0
ND1 A:HIS318 4.2 18.4 1.0
CA A:HIS318 4.2 18.1 1.0
CB A:TYR48 4.3 14.6 1.0
H A:HIS318 4.4 23.8 1.0
CG A:HIS318 4.5 16.2 1.0
HB3 A:HIS318 4.5 22.4 1.0
N A:ALA49 4.5 17.4 1.0
CG A:TYR48 4.6 16.2 1.0
CB A:ALA49 4.7 21.4 1.0
O A:HOH820 4.7 39.6 1.0
CA A:GLU317 4.7 25.4 0.6
HB2 A:TYR48 4.7 17.5 1.0
CA A:GLU317 4.8 25.5 0.4
OD2 A:ASP315 4.8 20.9 1.0
HA A:ALA49 4.9 20.4 1.0
O A:HOH1113 4.9 47.0 1.0
CA A:ALA49 5.0 17.0 1.0

Chlorine binding site 5 out of 6 in 7nqn

Go back to Chlorine Binding Sites List in 7nqn
Chlorine binding site 5 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl418

b:67.2
occ:1.00
 O A:HOH770 2.2 32.2 1.0
HH22 A:ARG59 2.5 33.2 1.0
HH12 A:ARG59 3.0 31.6 1.0
NH2 A:ARG59 3.4 27.6 1.0
HG23 A:ILE292 3.5 28.5 1.0
O A:HOH1082 3.7 45.1 1.0
NH1 A:ARG59 3.8 26.3 1.0
HA A:ILE292 3.8 27.9 1.0
H A:GLN293 3.9 29.2 1.0
HH21 A:ARG59 4.0 33.2 1.0
CZ A:ARG59 4.1 21.9 1.0
HG12 A:ILE292 4.4 29.0 1.0
CG2 A:ILE292 4.5 23.7 1.0
HH11 A:ARG59 4.5 31.6 1.0
CA A:ILE292 4.7 23.2 1.0
N A:GLN293 4.7 24.3 1.0
HG21 A:ILE292 4.8 28.5 1.0
O A:ASP291 4.8 27.2 1.0

Chlorine binding site 6 out of 6 in 7nqn

Go back to Chlorine Binding Sites List in 7nqn
Chlorine binding site 6 out of 6 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl419

b:70.4
occ:1.00
 O A:HOH847 2.6 48.1 1.0
H A:ASP20 2.7 40.9 1.0
O A:HOH977 3.0 51.3 1.0
HA A:PRO19 3.0 36.7 1.0
HB2 A:ASP20 3.3 38.9 1.0
N A:ASP20 3.5 34.0 1.0
HB3 A:PRO19 3.5 37.1 1.0
CA A:PRO19 3.8 30.6 1.0
CB A:ASP20 4.1 32.4 1.0
CB A:PRO19 4.2 30.9 1.0
C A:PRO19 4.2 40.5 1.0
H A:ALA21 4.3 36.5 1.0
CA A:ASP20 4.5 29.7 1.0
CG A:ASP20 4.6 41.2 1.0
HB2 A:PRO19 4.7 37.1 1.0
OD2 A:ASP20 4.8 56.6 1.0
HB3 A:ASP20 4.9 38.9 1.0
N A:ALA21 4.9 30.4 1.0

Reference:

M.Frederickson, I.R.Selvam, D.Evangelopoulos, K.J.Mclean, M.M.Katariya, R.B.Tunnicliffe, B.Campbell, M.E.Kavanagh, S.Charoensutthivarakul, R.T.Blankley, C.W.Levy, L.P.S.De Carvalho, D.Leys, A.W.Munro, A.G.Coyne, C.Abell. A New Strategy For Hit Generation: Novel in Cellulo Active Inhibitors of CYP121A1 From Mycobacterium Tuberculosis Via A Combined X-Ray Crystallographic and Phenotypic Screening Approach (Xp Screen). Eur.J.Med.Chem. V. 230 14105 2022.
ISSN: ISSN 0223-5234
PubMed: 35065413
DOI: 10.1016/J.EJMECH.2022.114105
Page generated: Tue Jul 30 01:04:46 2024

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