Iron in PDB 4g1x: Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine, PDB code: 4g1x was solved by S.A.Hudson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.14 / 1.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.407, 77.407, 263.954, 90.00, 90.00, 120.00
R / Rfree (%)	16.2 / 18.6

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine (pdb code 4g1x). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine, PDB code: 4g1x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine


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 CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:7.3 occ:0.70 FE A:HEM401 0.0 7.3 0.7 FE A:HEM401 0.3 4.5 0.3 NC A:HEM401 1.8 4.6 0.3 NA A:HEM401 1.9 6.9 0.7 ND A:HEM401 2.0 5.0 0.3 NC A:HEM401 2.0 7.5 0.7 NB A:HEM401 2.0 6.7 0.7 ND A:HEM401 2.0 8.9 0.7 NA A:HEM401 2.1 5.2 0.3 NB A:HEM401 2.2 4.8 0.3 SG A:CYS345 2.2 7.3 1.0 NAA A:TQU409 2.4 8.8 1.0 C4C A:HEM401 2.9 4.6 0.3 C1D A:HEM401 2.9 5.2 0.3 C1C A:HEM401 2.9 4.5 0.3 C1A A:HEM401 3.0 7.4 0.7 C1C A:HEM401 3.0 7.0 0.7 C4B A:HEM401 3.0 6.7 0.7 C4D A:HEM401 3.0 5.3 0.3 C1D A:HEM401 3.0 9.3 0.7 C1B A:HEM401 3.0 6.2 0.7 C4D A:HEM401 3.1 8.9 0.7 C4C A:HEM401 3.1 7.9 0.7 C4A A:HEM401 3.1 6.6 0.7 C4B A:HEM401 3.1 4.8 0.3 C1A A:HEM401 3.1 5.2 0.3 CAL A:TQU409 3.2 7.5 1.0 CHD A:HEM401 3.2 4.6 0.3 C4A A:HEM401 3.2 5.2 0.3 C1B A:HEM401 3.3 4.9 0.3 CB A:CYS345 3.3 8.0 1.0 CHD A:HEM401 3.4 8.9 0.7 CHA A:HEM401 3.4 7.9 0.7 CHC A:HEM401 3.4 4.8 0.3 CHB A:HEM401 3.5 6.1 0.7 CHC A:HEM401 3.5 7.4 0.7 CHA A:HEM401 3.5 5.1 0.3 CAD A:TQU409 3.7 8.4 1.0 CHB A:HEM401 3.7 5.5 0.3 CAH A:TQU409 4.1 9.3 1.0 CA A:CYS345 4.1 7.2 1.0 C3C A:HEM401 4.1 4.7 0.3 C2C A:HEM401 4.2 4.5 0.3 C2D A:HEM401 4.2 5.2 0.3 C3D A:HEM401 4.2 5.6 0.3 C2B A:HEM401 4.2 7.0 0.7 C2A A:HEM401 4.3 7.2 0.7 C2C A:HEM401 4.3 8.8 0.7 C3C A:HEM401 4.3 8.2 0.7 C3B A:HEM401 4.3 6.6 0.7 C3A A:HEM401 4.3 6.5 0.7 C3D A:HEM401 4.3 9.8 0.7 C2D A:HEM401 4.3 10.2 0.7 C2A A:HEM401 4.4 5.2 0.3 C3B A:HEM401 4.4 5.2 0.3 C3A A:HEM401 4.4 5.3 0.3 C2B A:HEM401 4.5 5.2 0.3 OG A:SER237 4.7 6.4 1.0 N A:GLY347 4.9 8.3 1.0 CAF A:TQU409 4.9 9.0 1.0 C A:CYS345 4.9 7.9 1.0 CD A:PRO346 4.9 9.0 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with 4-(1H-1,2,4-Triazol-1-Yl)Quinolin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:4.5 occ:0.30 FE A:HEM401 0.0 4.5 0.3 FE A:HEM401 0.3 7.3 0.7 NC A:HEM401 1.9 7.5 0.7 ND A:HEM401 1.9 8.9 0.7 NA A:HEM401 1.9 5.2 0.3 NC A:HEM401 1.9 4.6 0.3 NA A:HEM401 2.1 6.9 0.7 NB A:HEM401 2.1 4.8 0.3 ND A:HEM401 2.1 5.0 0.3 NB A:HEM401 2.2 6.7 0.7 NAA A:TQU409 2.2 8.8 1.0 SG A:CYS345 2.4 7.3 1.0 C1D A:HEM401 2.8 9.3 0.7 C4C A:HEM401 2.9 7.9 0.7 C4D A:HEM401 3.0 8.9 0.7 C1C A:HEM401 3.0 7.0 0.7 C1A A:HEM401 3.0 5.2 0.3 CAL A:TQU409 3.0 7.5 1.0 C4C A:HEM401 3.0 4.6 0.3 C4B A:HEM401 3.0 4.8 0.3 C4A A:HEM401 3.0 5.2 0.3 C1C A:HEM401 3.0 4.5 0.3 C1D A:HEM401 3.0 5.2 0.3 C1A A:HEM401 3.1 7.4 0.7 C4D A:HEM401 3.1 5.3 0.3 C1B A:HEM401 3.1 4.9 0.3 C4B A:HEM401 3.1 6.7 0.7 CHD A:HEM401 3.2 8.9 0.7 C1B A:HEM401 3.2 6.2 0.7 C4A A:HEM401 3.2 6.6 0.7 CHD A:HEM401 3.4 4.6 0.3 CHA A:HEM401 3.4 7.9 0.7 CHC A:HEM401 3.5 4.8 0.3 CHA A:HEM401 3.5 5.1 0.3 CB A:CYS345 3.5 8.0 1.0 CHC A:HEM401 3.5 7.4 0.7 CHB A:HEM401 3.5 5.5 0.3 CAD A:TQU409 3.6 8.4 1.0 CHB A:HEM401 3.6 6.1 0.7 CAH A:TQU409 3.9 9.3 1.0 C3C A:HEM401 4.1 8.2 0.7 C2D A:HEM401 4.2 10.2 0.7 C3D A:HEM401 4.2 9.8 0.7 C2C A:HEM401 4.2 8.8 0.7 CA A:CYS345 4.2 7.2 1.0 C2A A:HEM401 4.2 5.2 0.3 C3A A:HEM401 4.3 5.3 0.3 C3C A:HEM401 4.3 4.7 0.3 C3B A:HEM401 4.3 5.2 0.3 C2C A:HEM401 4.3 4.5 0.3 C2D A:HEM401 4.3 5.2 0.3 C2B A:HEM401 4.3 5.2 0.3 C3D A:HEM401 4.3 5.6 0.3 C2A A:HEM401 4.3 7.2 0.7 C3B A:HEM401 4.4 6.6 0.7 C2B A:HEM401 4.4 7.0 0.7 C3A A:HEM401 4.4 6.5 0.7 OG A:SER237 4.6 6.4 1.0 CAF A:TQU409 4.8 9.0 1.0 N A:GLY347 4.9 8.3 1.0 CD A:PRO346 4.9 9.0 1.0 CAO A:TQU409 5.0 10.2 1.0 C A:CYS345 5.0 7.9 1.0 CB A:SER237 5.0 6.0 1.0

S.A.Hudson, K.J.Mclean, S.Surade, Y.-Q.Yang, D.Leys, A.Ciulli, A.W.Munro, C.Abell. Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium Tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl. V. 51 9311 2012.
ISSN: ISSN 1433-7851
PubMed: 22890978
DOI: 10.1002/ANIE.201202544