MolNFT v1 · #114604 · protein

Crystal structure of an antigenic outer membrane protein ST50 from salmonella typhi

5BUN: “Crystal structure of an antigenic outer membrane protein ST50 from salmonella typhi”. X-ray diffraction, 14 pockets (best druggability 0.73). MolNFT v1 #114604 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5BUN
Type: protein
Length: 1,285 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Outer membrane protein
Pockets: 14 · best druggability 0.73

Structure

x-ray diffraction · 3 distinct chains · 64% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Outer membrane protein	protein	427	65% helix, 12% strand	—
B	Outer membrane protein	protein	425	64% helix, 14% strand	—
C	Outer membrane protein	protein	433	63% helix, 12% strand	—

Ligands and binding sites

BOG · octyl beta-D-glucopyranoside · additive · 4 copies · chains A, B, C

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

Pockets

14 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	810	0.73	0.78	105	BOG
2	172	0.50	0.77	23	empty
3	174	0.49	0.77	34	empty
4	149	0.45	0.76	24	empty
5	132	0.43	0.76	23	empty

Interfaces

3 interfaces between chains.

B–C · 2606 Å² buried · 53 hydrogen bonds · protein-protein
A–C · 2587 Å² buried · 51 hydrogen bonds · protein-protein
A–B · 2575 Å² buried · 47 hydrogen bonds · protein-protein

Compared structures

5BUN · Crystal structure of an antigenic outer membrane protein ST50 from Salmonella Typhi · 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
Elsewhere: RCSB PDB 5BUN · PDBe 5BUN

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