MolNFT v1 · #53986 · protein

Structure of mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3- dehydroquinic acid

2XB8 · 3-dehydroquinate dehydratase: “Structure of mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor compound…”. X-ray diffraction, 2 ligands (XNW, SO4), 1 pocket (best druggability 0.56). MolNFT v1 #53986 on…

PDB: 2XB8
Type: protein
Length: 141 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-dehydroquinate dehydratase
EC: 4.2.1.10
UniProt: P0A4Z6
Ligands: XNW, SO4
Pockets: 1 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	141	49% helix, 19% strand	P0A4Z6

Ligands and binding sites

XNW · (1R,2R,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid · ligand · chains A
SO4 · Sulfate ion · ion · 7 copies · chains A
TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 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	116	0.56	0.84	19	XNW

Compared structures

2XB8 · Structure of Mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor… · 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 P0A4Z6
Elsewhere: RCSB PDB 2XB8 · PDBe 2XB8 · UniProt P0A4Z6

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