MolNFT v1 · #58058 · protein

Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors - W275G mutant complex structure with pentoxifylline

3ARU: “Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors - W275G mutant complex…”. X-ray diffraction, 1 ligand (PNX), 5 pockets (best druggability 0.70). MolNFT v1 #58058 on GenesisL1: 3D structure…

PDB: 3ARU
Type: protein
Length: 570 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Chitinase a
EC: 3.2.1.14
UniProt: Q9AMP1
Ligands: PNX
Pockets: 5 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Chitinase a (EC 3.2.1.14)	protein	570	30% helix, 25% strand	Q9AMP1

Ligands and binding sites

PNX · 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione · ligand · 3 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	611	0.70	0.78	58	PNX
2	188	0.46	0.75	25	empty
3	93	0.42	0.78	20	empty
4	141	0.39	0.73	20	empty
5	66	0.31	0.75	17	empty

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3ARU · Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors… · 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 Q9AMP1
Elsewhere: RCSB PDB 3ARU · PDBe 3ARU · UniProt Q9AMP1

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