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

Analyse Crystal structure analysis of chitinase a from vibrio harveyi with novel… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3ARR
Type: protein
Length: 567 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 0.75

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	567	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 · 2 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	835	0.75	0.79	75	PNX
2	121	0.45	0.78	22	empty
3	57	0.40	0.81	15	empty
4	140	0.39	0.74	21	empty
5	76	0.32	0.75	17	empty

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3ARR · 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 3ARR · PDBe 3ARR · UniProt Q9AMP1

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