ISDA: 4G44

Deposition Date 2012-07-16

Release Date 2012-09-05

Last Version Date 2023-11-08

Entry Detail

PDB ID:

4G44

Keywords:

OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR

Title:

Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline

Biological Source:

Source Organism(s):

Mycobacterium tuberculosis (Taxon ID: 1773)

Expression System(s):

Escherichia coli

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.24 Å

R-Value Free:

0.17

R-Value Work:

0.16

R-Value Observed:

0.16

Space Group:

P 65 2 2

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Macromolecular Entities

Structures with similar UniProt ID

Structural Superimposition Protein Blast

Polymer Type:polypeptide(L)
Molecule:Cytochrome P450 121
Chain IDs:A
Chain Length:396
Number of Molecules:1
Biological Source:Mycobacterium tuberculosis

UniProt ID:P9WPP7 Pfam ID:PF00067 EC:1.14.-.-

Ligand Molecules

HEM

SO4

TZM

Primary Citation

Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121

Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C.Show

Angew. Chem. Int. Ed. Engl. 51 9311 9316 (2012)

PMID: 22890978 DOI: 10.1002/anie.201202544

Primary Citation of related structures

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