MolNFT v1 · #102122 · protein

Crystal structure of the disulfide oxidoreductase dsba (S30XXC33) active site mutant from proteus mirabilis

4OCF · THIOL:DISULFIDE interchange protein: “Crystal structure of the disulfide oxidoreductase dsba (S30XXC33) active site mutant from proteus mirabilis”. X-ray diffraction, 1 ligand (SCN), 7 pockets (best druggability 0.73). MolNFT v1…

PDB: 4OCF
Type: protein
Length: 749 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: THIOL:DISULFIDE interchange protein
UniProt: B4EZ68
Ligands: SCN
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 3 distinct chains · 51% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	THIOL:DISULFIDE interchange protein	protein	187	51% helix, 12% strand	B4EZ68
B	THIOL:DISULFIDE interchange protein	protein	188	52% helix, 11% strand	B4EZ68
C, D	THIOL:DISULFIDE interchange protein	protein	187	50% helix, 12% strand	B4EZ68

Ligands and binding sites

SCN · Thiocyanate ion · ion · 9 copies · chains A, B, C, D

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

Pockets

7 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	851	0.73	0.78	82	empty
2	420	0.66	0.79	35	empty
3	360	0.63	0.78	37	empty
4	407	0.62	0.77	49	empty
5	385	0.57	0.75	39	empty

Interfaces

5 interfaces between chains.

A–C · 470 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 364 Å² buried · 1 hydrogen bond · protein-protein
C–D · 340 Å² buried · 1 hydrogen bond · protein-protein
B–C · 232 Å² buried · 1 hydrogen bond · protein-protein
A–D · 72 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4OCF · Crystal structure of the disulfide oxidoreductase DsbA (S30XXC33) active site mutant from… · 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 B4EZ68
Elsewhere: RCSB PDB 4OCF · PDBe 4OCF · UniProt B4EZ68

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