MolNFT v1 · #62322 · protein

Crystal structure of the bb fragment of ERP72

3EC3 · Protein disulfide-isomerase A4: “Crystal structure of the bb fragment of ERP72”. X-ray diffraction, 2 pockets (best druggability 0.77). MolNFT v1 #62322 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3EC3
Type: protein
Length: 460 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein disulfide-isomerase A4
EC: 5.3.4.1
UniProt: P38659
Pockets: 2 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein disulfide-isomerase A4 (EC 5.3.4.1)	protein	231	35% helix, 19% strand	P38659
B	Protein disulfide-isomerase A4 (EC 5.3.4.1)	protein	229	35% helix, 20% strand	P38659

Pockets

2 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	1061	0.77	0.79	92	empty
2	53	0.42	0.83	17	empty

Interfaces

1 interface between chains.

A–B · 303 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 modified (engineered).

Compared structures

3EC3 · Crystal structure of the bb fragment of ERp72 · the same entry in another collection · chain A against A, TM-score 1.00
P38659 · AlphaFold monomer V2.0 prediction for protein disulfide-isomerase A4 (P38659) · a predicted model of the same protein · chain B 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 P38659
Elsewhere: RCSB PDB 3EC3 · PDBe 3EC3 · UniProt P38659

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