MolNFT v1 · #112728 · protein

Pseudomonas aeruginosa atue

4ZU2 · Putative isohexenylglutaconyl-CoA hydratase: “Pseudomonas aeruginosa atue”. X-ray diffraction, 1 ligand (IOD), 5 pockets (best druggability 0.82). MolNFT v1 #112728 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4ZU2
Type: protein
Length: 774 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative isohexenylglutaconyl-CoA hydratase
UniProt: Q9HZV7
Ligands: IOD
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 55% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Putative isohexenylglutaconyl-CoA hydratase	protein	258	55% helix, 17% strand	Q9HZV7

Ligands and binding sites

IOD · Iodide ion · ion · 14 copies · chains A, B, C

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

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	960	0.82	0.83	69	empty
2	421	0.75	0.84	55	IOD
3	376	0.75	0.85	46	IOD
4	441	0.74	0.84	56	IOD
5	55	0.26	0.73	13	empty

Interfaces

3 interfaces between chains.

B–C · 1961 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 1951 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 1899 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

4ZU2 · Pseudomonas aeruginosa AtuE · 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 Q9HZV7
Elsewhere: RCSB PDB 4ZU2 · PDBe 4ZU2 · UniProt Q9HZV7

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