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Crystal structure of hpce

Analyse Crystal structure of hpce in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1I7O
Type: protein
Length: 1,684 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 4-hydroxyphenylacetate degradation bifunctional ISOMERASE/DECARBOXYLASE
EC: 5.3.3.10, 4.1.1.68
UniProt: P37352
Ligands: CA
Pockets: 20 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 17% helix, 35% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	4-hydroxyphenylacetate degradation bifunctional ISOMERASE/DECARBOXYLASE (EC 5.3.3.10, 4.1.1.68)	protein	421	17% helix, 35% strand	P37352

Ligands and binding sites

CA · Calcium ion · metal · 4 copies · chains A, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	955	0.78	0.80	103	empty
2	574	0.71	0.79	74	empty
3	229	0.66	0.84	32	empty
4	253	0.63	0.81	27	empty
5	209	0.61	0.81	26	empty

Interfaces

4 interfaces between chains.

B–C · 825 Å² buried · 17 hydrogen bonds · protein-protein
A–D · 474 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 227 Å² buried · 0 hydrogen bonds · protein-protein
A–B · 141 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

1I7O · Crystal structure of hpce · the same entry in another collection · chain A against A, TM-score 1.00
P37352 · AlphaFold monomer V2.0 prediction for homoprotocatechuate catabolism bifunctional… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P37352
Elsewhere: RCSB PDB 1I7O · PDBe 1I7O · UniProt P37352

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