4OHU: Mycobacterium tuberculosis InhA

Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92. Determined by X-ray diffraction at 1.6 Å resolution. Released 30 Apr 2014.

Method: X-ray diffraction
Resolution: 1.6 Å
Organism: Mycobacterium tuberculosis
Chains: 4
Atoms: 8,461
Mol. weight: 126.96 kDa
Ligands: NAD, 2TK
Released: 30 Apr 2014

Explore 4OHU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4OHU contains 63 α-helices and 42 β-strands across 4 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.

Chain A: 17 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	1
α-helix	21-31	11
α-helix	34	1
β-strand	35-40	6	1
α-helix	44-51	8
β-strand	60-62	3	1
α-helix	68-82	15
β-strand	88-93	6	1
α-helix	100-102	3
β-strand	104	1	2
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	1
β-strand	154	1	3
β-strand	157	1	2
α-helix	159-180	22
β-strand	185-191	7	1
α-helix	197	1
α-helix	198-203	6
α-helix	204-206	3
α-helix	211-225	15
α-helix	236-246	11
β-strand	256-260	5	1
α-helix	264-266	3
β-strand	267	1	4

Chain B: 14 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	5
α-helix	21-31	11
β-strand	35-40	6	5
α-helix	44-51	8
β-strand	60-62	3	5
α-helix	68-82	15
β-strand	88-93	6	5
α-helix	100-102	3
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	5
β-strand	154	1	4
α-helix	159-180	22
β-strand	185-191	7	5
α-helix	200-203	4
α-helix	210-225	16
α-helix	236-246	11
β-strand	256-260	5	5
α-helix	264-266	3
β-strand	267	1	3

Chain C: 16 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	6
α-helix	21-31	11
β-strand	35-40	6	6
α-helix	44-51	8
β-strand	60-62	3	6
α-helix	68-82	15
β-strand	88-93	6	6
α-helix	100-102	3
β-strand	104	1	7
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	6
β-strand	154	1	8
β-strand	157	1	7
α-helix	159-180	22
β-strand	185-191	7	6
α-helix	197	1
α-helix	198-204	7
α-helix	205-207	3
α-helix	216-225	10
α-helix	236-246	11
β-strand	256-260	5	6
α-helix	264-266	3
β-strand	267	1	9

Chain D: 16 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	10
α-helix	21-31	11
β-strand	35-40	6	10
α-helix	44-51	8
β-strand	60-62	3	10
α-helix	68-82	15
β-strand	88-93	6	10
α-helix	100-102	3
β-strand	104	1	11
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	10
β-strand	154	1	9
β-strand	157	1	11
α-helix	159-180	22
β-strand	185-191	7	10
α-helix	197	1
α-helix	198-204	7
α-helix	205-206	2
α-helix	222-225	4
α-helix	236-246	11
β-strand	256-260	5	10
α-helix	264-266	3
β-strand	267	1	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Enoyl-[acyl-carrier-protein] reductase [NADH]	A, B, C, D	protein	289	Mycobacterium tuberculosis	P9WGR1 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>4OHU_1 Enoyl-[acyl-carrier-protein] reductase [NADH] (chains A, B, C, D)
MGSSHHHHHHSSGLVPRGSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTG
FDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQ
TGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNW
MTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEE
GWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Ligands and cofactors

ID	Name	Formula	Copies
NAD	Nicotinamide-adenine-dinucleotide	C21 H27 N7 O14 P2	4
2TK	2-(2-bromophenoxy)-5-hexylphenol	C18 H21 Br O2	4

Primary citation

A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Li, H.J., Lai, C.T., Pan, P. et al. ACS Chem Biol (2014) 9:986-993. DOI 10.1021/cb400896g · PubMed

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

4TRO 1.4 Å, Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with…
28IQ 1.51 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
28IT 1.51 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
5G0T 1.54 Å, InhA in complex with a DNA encoded library hit
28IP 1.59 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
8OTM 1.6 Å, structure of InhA from mycobacterium tuberculosis in complex with…
4TZK 1.62 Å, Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH…
4U0J 1.62 Å, Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with…
4D0S 1.64 Å, Mtb InhA complex with Pyradizinone compound 14
9RJK 1.66 Å, Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative…
28IR 1.69 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
9RJL 1.7 Å, Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative…

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