MolNFT v1 · #95774 · protein

Tannin acyl hydrolase in complex with ethyl 3,5-dihydroxybenzoate

4J0J · Tannase: “Tannin acyl hydrolase in complex with ethyl 3,5-dihydroxybenzoate”. X-ray diffraction, 1 ligand (E35), 14 pockets (best druggability 0.61). MolNFT v1 #95774 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4J0J
Type: protein
Length: 940 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tannase
UniProt: B3Y018
Ligands: E35
Pockets: 14 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Tannase	protein	470	34% helix, 20% strand	B3Y018

Ligands and binding sites

E35 · ethyl 3,5-dihydroxybenzoate · ligand · 2 copies · chains A, B

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

Pockets

14 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	405	0.61	0.76	40	E35
2	452	0.61	0.75	48	E35
3	281	0.59	0.78	43	empty
4	254	0.55	0.77	41	empty
5	68	0.42	0.81	15	empty

Interfaces

1 interface between chains.

A–B · 815 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4J0J · Tannin acyl hydrolase in complex with ethyl 3,5-dihydroxybenzoate · 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 B3Y018
Elsewhere: RCSB PDB 4J0J · PDBe 4J0J · UniProt B3Y018

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