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Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1.

Analyse Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2AV9
Type: protein
Length: 1,664 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thioesterase
UniProt: Q9HU04
Ligands: SO4
Pockets: 20 · best druggability 0.88

Structure

x-ray diffraction · 7 distinct chains · 24% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thioesterase	protein	142	21% helix, 39% strand	Q9HU04
B, C, F, I	Thioesterase	protein	139	27% helix, 40% strand	Q9HU04
D	Thioesterase	protein	142	22% helix, 39% strand	Q9HU04
E, K, L	Thioesterase	protein	137	28% helix, 40% strand	Q9HU04
G	Thioesterase	protein	136	24% helix, 39% strand	Q9HU04
H	Thioesterase	protein	139	22% helix, 38% strand	Q9HU04
J	Thioesterase	protein	138	22% helix, 39% strand	Q9HU04

Ligands and binding sites

SO4 · Sulfate ion · ion · 15 copies · chains A, B, E, C, D, F, G, J, H, I, K, L

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	499	0.88	0.95	40	empty
2	492	0.88	0.95	42	empty
3	485	0.88	0.95	42	empty
4	1087	0.86	0.87	92	empty
5	1148	0.85	0.86	106	empty

Interfaces

26 interfaces between chains.

J–L · 924 Å² buried · 20 hydrogen bonds · protein-protein
A–D · 922 Å² buried · 16 hydrogen bonds · protein-protein
C–K · 921 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 908 Å² buried · 18 hydrogen bonds · protein-protein
G–L · 879 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified (engineered).

Compared structures

2AV9 · Crystal Structure of the PA5185 protein from Pseudomonas Aeruginosa Strain PAO1. · 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 Q9HU04
Elsewhere: RCSB PDB 2AV9 · PDBe 2AV9 · UniProt Q9HU04

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