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ZHD/W183F complex with hydrolyzed azol

Analyse ZHD/W183F complex with hydrolyzed azol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6JRA
Type: protein
Length: 537 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Zearalenone hydrolase
Ligands: C3L, K
Pockets: 2 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 51% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Zearalenone hydrolase	protein	269	51% helix, 18% strand	—
B	Zearalenone hydrolase	protein	268	51% helix, 18% strand	—

Ligands and binding sites

C3L · 2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid · ligand · 2 copies · chains A, B
K · Potassium ion · metal · 2 copies · chains A, B
GOL · Glycerol · additive · 3 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	299	0.70	0.84	36	C3L, GOL
2	315	0.70	0.83	36	C3L, GOL

Interfaces

1 interface between chains.

A–B · 643 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

6JRA · ZHD/W183F complex with hydrolyzed aZOL · 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
Elsewhere: RCSB PDB 6JRA · PDBe 6JRA

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