MolNFT v1 · #38762 · protein

Crystal structure of the bb' fragment of ERP57

2H8L · Protein disulfide-isomerase A3: “Crystal structure of the bb' fragment of ERP57”. X-ray diffraction, 13 pockets (best druggability 0.65). MolNFT v1 #38762 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2H8L
Type: protein
Length: 694 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein disulfide-isomerase A3
EC: 5.3.4.1
UniProt: P30101
Pockets: 13 · best druggability 0.65

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Protein disulfide-isomerase A3 (EC 5.3.4.1)	protein	232	36% helix, 20% strand	P30101
B	Protein disulfide-isomerase A3 (EC 5.3.4.1)	protein	230	35% helix, 20% strand	P30101

Pockets

13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	576	0.65	0.76	48	empty
2	345	0.64	0.79	45	empty
3	166	0.63	0.85	32	empty
4	183	0.60	0.82	37	empty
5	295	0.57	0.77	25	empty

Interfaces

3 interfaces between chains.

A–B · 669 Å² buried · 14 hydrogen bonds · protein-protein
A–C · 355 Å² buried · 4 hydrogen bonds · protein-protein
B–C · 166 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 15 modified (engineered).

Compared structures

2H8L · Crystal structure of the bb' fragment of ERp57 · the same entry in another collection · chain A against A, TM-score 1.00
P30101 · AlphaFold monomer V2.0 prediction for protein disulfide-isomerase A3 (P30101) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 P30101
Elsewhere: RCSB PDB 2H8L · PDBe 2H8L · UniProt P30101

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