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Mycobacterium tuberculosis inha bound with eth-NAD adduct

Analyse Mycobacterium tuberculosis inha bound with eth-NAD adduct in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2H9I
Type: protein
Length: 268 residues
Chains: 1
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: EAD
Pockets: 1 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	268	47% helix, 16% strand	P0A5Y6

Ligands and binding sites

EAD · {(2R,3S,4R,5R)-5-[(4S)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	799	0.81	0.83	62	EAD

Compared structures

2H9I · Mycobacterium tuberculosis InhA bound with ETH-NAD adduct · 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 2H9I · PDBe 2H9I · UniProt P0A5Y6

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