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Mtb inha complex with methyl-thiazole compound 7

Analyse Mtb inha complex with methyl-thiazole compound 7 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4BQP
Type: protein
Length: 1,574 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-[acyl-carrier-protein] reductase [NADH]
EC: 1.3.1.9
UniProt: P0A5Y6
Ligands: NAD, VMY, NA
Pockets: 20 · best druggability 0.78

Structure

x-ray diffraction · 3 distinct chains · 44% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	268	46% helix, 16% strand	P0A5Y6
E	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	258	43% helix, 17% strand	P0A5Y6
F	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	244	41% helix, 18% strand	P0A5Y6

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
VMY · (1S)-1-(5-{[1-(2,6-difluorobenzyl)-1H-pyrazol-3-yl]amino}-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethanol · ligand · 6 copies · chains A, B, C, D, E, F
NA · Sodium ion · metal · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	611	0.78	0.83	47	NAD, VMY
2	707	0.77	0.82	60	NAD, VMY
3	629	0.77	0.82	49	NAD, VMY
4	654	0.75	0.81	50	NAD, VMY
5	715	0.72	0.78	50	NAD, VMY

Interfaces

6 interfaces between chains.

C–D · 1589 Å² buried · 21 hydrogen bonds · protein-protein
E–F · 1567 Å² buried · 18 hydrogen bonds · protein-protein
A–B · 1514 Å² buried · 21 hydrogen bonds · protein-protein
D–E · 576 Å² buried · 4 hydrogen bonds · protein-protein
B–D · 177 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4BQP · Mtb InhA complex with Methyl-thiazole compound 7 · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P0A5Y6
Elsewhere: RCSB PDB 4BQP · PDBe 4BQP · UniProt P0A5Y6

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