MolNFT v1 · #88042 · protein

Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex WITH(1R,4R,5R)-1,4,5-trihydroxy-3-((1S)-1-hydroxy-2- phenyl) ethylcyclohex-2-en-1-carboxylic acid

4CIX · 3-dehydroquinate dehydratase: “Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex…”. X-ray diffraction, 2 ligands (W4N, SO4), 1 pocket (best druggability 0.42). MolNFT v1 #88042 on GenesisL1: 3D…

PDB: 4CIX
Type: protein
Length: 133 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: W4N, SO4
Pockets: 1 · best druggability 0.42

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	133	49% helix, 19% strand	P0A4Z6

Ligands and binding sites

W4N · (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	120	0.42	0.77	19	W4N

Compared structures

4CIX · Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex… · 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 4CIX · PDBe 4CIX · UniProt P0A4Z6

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