MolNFT v1 · #181425 · protein

Burkholderia pseudomallei disulfide bond forming protein a (dsba) liganded with fragment 4-methoxy-N-phenylbenzenesulfonamide

7LUJ · THIOL:DISULFIDE interchange protein: “Burkholderia pseudomallei disulfide bond forming protein a (dsba) liganded with fragment…”. X-ray diffraction, 2 ligands (YCY, SO4), 7 pockets (best druggability 0.77). MolNFT v1 #181425 on…

PDB: 7LUJ
Type: protein
Length: 756 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: THIOL:DISULFIDE interchange protein
UniProt: Q63Y08
Ligands: YCY, SO4
Pockets: 7 · best druggability 0.77

Structure

x-ray diffraction · 3 distinct chains · 54% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	THIOL:DISULFIDE interchange protein	protein	189	54% helix, 13% strand	Q63Y08
B, C	THIOL:DISULFIDE interchange protein	protein	188	55% helix, 13% strand	Q63Y08
D	THIOL:DISULFIDE interchange protein	protein	191	54% helix, 13% strand	Q63Y08

Ligands and binding sites

YCY · 4-methoxy-~{N}-phenyl-benzenesulfonamide · ligand · 2 copies · chains A, B, C, D
SO4 · Sulfate ion · ion · chains 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1161	0.77	0.79	79	YCY
2	449	0.74	0.83	49	SO4, YCY
3	218	0.53	0.77	22	empty
4	87	0.38	0.76	16	empty
5	78	0.35	0.75	17	empty

Interfaces

4 interfaces between chains.

C–D · 492 Å² buried · 6 hydrogen bonds · protein-protein
A–B · 455 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 109 Å² buried · 0 hydrogen bonds · protein-protein
B–C · 42 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

7LUJ · Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment… · 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 Q63Y08
Elsewhere: RCSB PDB 7LUJ · PDBe 7LUJ · UniProt Q63Y08

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