MolNFT v1 · #88108 · protein

Structure of the mycobacterium tuberculosis type II dehydroquinase inhibited by a 3-dehydroquinic acid derivative

4CKY · 3-dehydroquinate dehydratase: “Structure of the mycobacterium tuberculosis type II dehydroquinase inhibited by a 3-dehydroquinic acid…”. X-ray diffraction, 3 ligands (ND3, NA, SO4), 1 pocket (best druggability 0.38). MolNFT v1…

PDB: 4CKY
Type: protein
Length: 134 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: ND3, NA, SO4
Pockets: 1 · best druggability 0.38

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	134	49% helix, 19% strand	P0A4Z6

Ligands and binding sites

ND3 · 2,2-dimethyl-3-dehydroquinic acid · ligand · chains A
NA · Sodium ion · metal · 3 copies · chains A
SO4 · Sulfate ion · ion · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	81	0.38	0.77	15	ND3

Compared structures

4CKY · Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a… · 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 4CKY · PDBe 4CKY · UniProt P0A4Z6

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