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Structure of mycobacterium tuberculosis type II dehydroquinase inhibited by (2S)-2-perfluorobenzyl-3-dehydroquinic acid

Analyse Structure of mycobacterium tuberculosis type II dehydroquinase inhibited by… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4B6P
Type: protein
Length: 142 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: 2HN, SO4
Pockets: 1 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	142	48% helix, 18% strand	P0A4Z6

Ligands and binding sites

2HN · (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · 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	125	0.61	0.86	18	2HN

Compared structures

4B6P · Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt P0A4Z6
Elsewhere: RCSB PDB 4B6P · PDBe 4B6P · UniProt P0A4Z6

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