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Iron in PDB 6geq: Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A:
1.14.21.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A, PDB code: 6geq was solved by C.W.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.01 / 1.60
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 77.447, 77.447, 264.034, 90.00, 90.00, 120.00
R / Rfree (%) 17.2 / 20.4

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A (pdb code 6geq). 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 Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A, PDB code: 6geq:

Iron binding site 1 out of 1 in 6geq

Go back to Iron Binding Sites List in 6geq
Iron binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP121A1 in Complex with Triazole Pyrazole Inhibitor 14A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:12.8
occ:1.00
 FE A:HEM401 0.0 12.8 1.0
ND A:HEM401 2.0 12.2 1.0
NB A:HEM401 2.0 10.6 1.0
NC A:HEM401 2.0 12.0 1.0
NA A:HEM401 2.0 11.2 1.0
SG A:CYS345 2.3 13.0 1.0
O A:HOH512 2.4 18.4 1.0
C4B A:HEM401 3.0 11.2 1.0
C1D A:HEM401 3.0 12.3 1.0
C1C A:HEM401 3.0 12.8 1.0
C1B A:HEM401 3.0 10.1 1.0
C4D A:HEM401 3.0 12.4 1.0
C4C A:HEM401 3.1 12.6 1.0
C4A A:HEM401 3.1 10.3 1.0
C1A A:HEM401 3.1 11.5 1.0
HB2 A:CYS345 3.2 15.1 1.0
CHC A:HEM401 3.4 12.0 1.0
CB A:CYS345 3.4 12.6 1.0
CHD A:HEM401 3.4 12.0 1.0
CHA A:HEM401 3.4 11.8 1.0
CHB A:HEM401 3.4 9.8 1.0
HA A:CYS345 3.9 15.6 1.0
HD2 A:PRO346 3.9 15.6 1.0
H A:GLY347 4.1 17.3 1.0
HB3 A:CYS345 4.2 15.1 1.0
CA A:CYS345 4.2 13.0 1.0
C2D A:HEM401 4.2 12.9 1.0
C3B A:HEM401 4.2 11.3 1.0
C2C A:HEM401 4.3 13.7 1.0
C2B A:HEM401 4.3 11.2 1.0
C3C A:HEM401 4.3 13.5 1.0
C3D A:HEM401 4.3 13.1 1.0
C3A A:HEM401 4.3 9.9 1.0
C2A A:HEM401 4.3 11.0 1.0
HHC A:HEM401 4.4 14.4 1.0
HHA A:HEM401 4.4 14.2 1.0
HHD A:HEM401 4.4 14.4 1.0
HD1 A:PHE338 4.4 14.5 1.0
HHB A:HEM401 4.4 11.7 1.0
OG A:SER237 4.5 10.8 1.0
O4 A:SO4403 4.5 30.7 0.9
HB1 A:ALA233 4.6 14.6 1.0
HB3 A:SER237 4.6 12.2 1.0
HB2 A:SER237 4.7 12.2 1.0
CD A:PRO346 4.8 13.0 1.0
CB A:SER237 4.9 10.1 1.0
C A:CYS345 4.9 13.4 1.0
HG A:SER237 4.9 12.9 1.0
HZ A:PHE280 5.0 13.6 1.0
HA3 A:GLY347 5.0 17.2 1.0
N A:GLY347 5.0 14.4 1.0

Reference:

S.M.Kishk, K.J.Mclean, S.Sood, D.Smith, J.W.D.Evans, M.A.Helal, M.S.Gomaa, I.Salama, S.M.Mostafa, L.P.S.De Carvalho, C.W.Levy, A.W.Munro, C.Simons. Design and Synthesis of Imidazole and Triazole Pyrazoles Asmycobacterium TUBERCULOSISCYP121A1 Inhibitors. Chemistryopen V. 8 995 2019.
ISSN: ESSN 2191-1363
PubMed: 31367508
DOI: 10.1002/OPEN.201900227
Page generated: Tue Aug 6 19:29:51 2024

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