Brand  (β version)

PDB ID: 4OIM

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Ligands
Code Name Style Show Link
ACT Acetate ion PoSSuM
JUS 2-(2-cyanophenoxy)-5-hexylphenol PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
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Structure summary

Code : 4OIM   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate
Release Data : 2014-04-23
Compound :
mol_id molecule chains synonym
1 Enoyl-[acyl-carrier-protein] reductase [NADH] A NADH-dependent enoyl-ACP reductase
ec: 1.3.1.9
Source :
mol_id organism_scientific expression_system
1 Mycobacterium tuberculosis  (taxid:1773) Escherichia coli  (taxid:469008)
gene: inhA, Rv1484, MT1531, MTCY277.05
expression_system_strain: BL21(DE3)pLysS
expression_system_vector_type: pET-15b
Authors : Li, H.J., Pan, P., Lai, C.T., Liu, N., Garcia-Diaz, M., Simmerling, C., Tonge, P.J.
Keywords : Inhibition, High-concentration acetate, slow-onset inhibition, substrate binding loop conformational heterogeneity, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.8480 Å )
Citation :

Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.

Pan, P.,Knudson, S.E.,Bommineni, G.R.  et al.
(2014)  Chemmedchem  9 : 776 - 791

PubMed: 24616444
DOI: 10.1002/cmdc.201300429

A Structural and energetic model for the slow-onset inhibition of InhA, an enzyme drug target from Mycobacterium tuberculosis

Li, H.J.,Lai, C.T.,Pan, P.  et al.
To be Published 

Reaction

Chain : A
UniProt : P0A5Y6 (multiple entry names are found)
Reaction : -