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Iron in PDB 7nqo: Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21

Enzymatic activity of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21

All present enzymatic activity of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21:
1.14.19.70;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21, PDB code: 7nqo 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) 65.38 / 1.60
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.924, 77.924, 264.042, 90, 90, 120
R / Rfree (%) 16.7 / 20.3

Other elements in 7nqo:

The structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Bromine (Br) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21 (pdb code 7nqo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21, PDB code: 7nqo:

Iron binding site 1 out of 1 in 7nqo

Go back to Iron Binding Sites List in 7nqo
Iron binding site 1 out of 1 in the Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Mycobacterium Tuberculosis Cytochrome P450 CYP121 in Complex with Lead Compound 21 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:14.0
occ:1.00
 FE A:HEC401 0.0 14.0 1.0
NC A:HEC401 1.9 14.6 1.0
NA A:HEC401 2.0 13.3 1.0
ND A:HEC401 2.0 12.4 1.0
NB A:HEC401 2.0 13.5 1.0
SG A:CYS345 2.3 15.4 1.0
O A:HOH702 2.3 17.1 1.0
C1D A:HEC401 3.0 13.9 1.0
C4C A:HEC401 3.0 13.5 1.0
C1C A:HEC401 3.0 13.3 1.0
C4B A:HEC401 3.0 12.3 1.0
C1B A:HEC401 3.0 12.3 1.0
C4D A:HEC401 3.0 15.2 1.0
C1A A:HEC401 3.0 13.8 1.0
C4A A:HEC401 3.1 11.6 1.0
HB2 A:CYS345 3.2 17.0 1.0
CB A:CYS345 3.3 14.1 1.0
CHC A:HEC401 3.3 12.4 1.0
CHD A:HEC401 3.4 14.4 1.0
CHA A:HEC401 3.4 13.0 1.0
CHB A:HEC401 3.4 13.1 1.0
HA A:CYS345 3.9 15.6 1.0
HD2 A:PRO346 3.9 18.9 1.0
HB3 A:CYS345 4.1 17.0 1.0
H A:GLY347 4.1 18.1 1.0
CA A:CYS345 4.2 12.9 1.0
C2D A:HEC401 4.2 16.1 1.0
C3B A:HEC401 4.2 13.3 1.0
C3D A:HEC401 4.2 15.3 1.0
C3C A:HEC401 4.2 14.5 1.0
C2C A:HEC401 4.3 13.9 1.0
C2B A:HEC401 4.3 14.3 1.0
C2A A:HEC401 4.3 13.6 1.0
HHC A:HEC401 4.3 14.9 1.0
C3A A:HEC401 4.3 13.0 1.0
HHD A:HEC401 4.3 17.4 1.0
HHA A:HEC401 4.3 15.6 1.0
HHB A:HEC401 4.4 15.8 1.0
HD1 A:PHE338 4.4 16.1 1.0
OG A:SER237 4.5 14.5 1.0
H16 A:ULZ402 4.5 23.3 0.6
HB3 A:SER237 4.6 16.4 1.0
HB1 A:ALA233 4.6 19.0 1.0
HB2 A:SER237 4.7 16.4 1.0
O1 A:ULZ402 4.7 18.9 0.6
HG A:SER237 4.7 17.4 1.0
CD A:PRO346 4.8 15.8 1.0
CB A:SER237 4.8 13.6 1.0
HZ A:PHE280 4.9 16.7 1.0
HA3 A:GLY347 4.9 19.3 1.0
N A:GLY347 4.9 15.0 1.0
C A:CYS345 4.9 16.5 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: Thu Aug 8 09:50:36 2024

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