6R9W: InhA

Crystal structure of InhA in complex with AP-124 inhibitor. Determined by X-ray diffraction at 1.75 Å resolution. Released 25 Dec 2019.

Method
X-ray diffraction
Resolution
1.75 Å
Organism
Mycobacterium tuberculosis H37Rv
Chains
6
Atoms
13,090
Mol. weight
177.31 kDa
Ligands
NAD, JVZ
Released
25 Dec 2019

Explore 6R9W in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6R9W contains 86 α-helices and 42 β-strands across 6 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chains A and E: 14 helices, 7 β-strands

ElementResiduesLengthSheet
β-strand9-1351
α-helix21-3111
α-helix341
β-strand35-4061
α-helix44-518
β-strand60-6231
α-helix68-8215
β-strand88-9361
α-helix108-1103
α-helix113-1208
α-helix121-1255
α-helix126-1349
α-helix135-1373
β-strand138-148111
α-helix159-18022
β-strand185-19171
α-helix197-2037
α-helix209-22517
α-helix236-24611
β-strand256-26051
α-helix264-2663
Chains B and D: 15 helices, 7 β-strands
ElementResiduesLengthSheet
β-strand9-1352
α-helix21-3111
α-helix341
β-strand35-4062
α-helix44-518
β-strand60-6232
α-helix68-8215
β-strand88-9362
α-helix108-1103
α-helix113-1208
α-helix121-1255
α-helix126-1349
α-helix135-1373
β-strand138-148112
α-helix159-18022
β-strand185-19172
α-helix192-1932
α-helix197-2037
α-helix209-22517
α-helix236-24611
β-strand256-26052
α-helix264-2663
Chain C: 14 helices, 7 β-strands
ElementResiduesLengthSheet
β-strand9-1353
α-helix21-3111
α-helix341
β-strand35-4063
α-helix44-518
β-strand60-6233
α-helix68-8215
β-strand88-9363
α-helix108-1103
α-helix113-1208
α-helix121-1255
α-helix126-1349
α-helix135-1373
β-strand138-148113
α-helix160-18021
β-strand185-19173
α-helix197-2037
α-helix208-22518
α-helix236-24611
β-strand256-26053
α-helix264-2663
Chain F: 14 helices, 7 β-strands
ElementResiduesLengthSheet
β-strand9-1356
α-helix21-3111
α-helix341
β-strand35-4066
α-helix44-518
β-strand60-6236
α-helix68-8215
β-strand88-9366
α-helix108-1103
α-helix113-1208
α-helix121-1255
α-helix126-1349
α-helix135-1373
β-strand138-148116
α-helix159-18022
β-strand185-19176
α-helix192-1932
α-helix221-2255
α-helix236-24611
β-strand256-26056
α-helix264-2663

Molecules and chains

MoleculeChainsTypeLengthOrganismUniProt
Enoyl-[acyl-carrier-protein] reductase [NADH]A, B, C, D, E, Fprotein272Mycobacterium tuberculosis H37RvP9WGR1 (AlphaFold model)
Sequence of entity 1 (A, B, C, D, E, F), FASTA
>6R9W_1 Enoyl-[acyl-carrier-protein] reductase [NADH] (chains A, B, C, D, E, F)
GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAK
APLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVS
KGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAR
EAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATP
VAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Ligands and cofactors

IDNameFormulaCopies
NADNicotinamide-adenine-dinucleotideC21 H27 N7 O14 P26
JVZ(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-olC19 H20 N2 O21

Primary citation

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. Kamsri, P., Hanwarinroj, C., Phusi, N. et al. J Chem Inf Model (2020) 60:226-234. DOI 10.1021/acs.jcim.9b00918 · PubMed

Other PDB entries of the same protein (UniProt P9WGR1 (AlphaFold model), which also has an AlphaFold model), best resolution first:

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