MolNFT v1 · #74133 · protein

Crystal structure of regulator of polyketide synthase expression BAD_0249 from bifidobacterium adolescentis

3ONQ: “Crystal structure of regulator of polyketide synthase expression BAD_0249 from bifidobacterium adolescentis”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.74). MolNFT v1 #74133 on GenesisL1: 3D structure…

PDB: 3ONQ
Type: protein
Length: 994 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Regulator of polyketide synthase expression
UniProt: A0ZZZ7
Ligands: SO4
Pockets: 8 · best druggability 0.74

Structure

x-ray diffraction · 4 distinct chains · 58% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Regulator of polyketide synthase expression	protein	254	59% helix, 11% strand	A0ZZZ7
B	Regulator of polyketide synthase expression	protein	255	58% helix, 11% strand	A0ZZZ7
C	Regulator of polyketide synthase expression	protein	243	58% helix, 12% strand	A0ZZZ7
D	Regulator of polyketide synthase expression	protein	242	59% helix, 11% strand	A0ZZZ7

Ligands and binding sites

SO4 · Sulfate ion · ion · 23 copies · chains A, C, D, B
GOL · Glycerol · additive · 12 copies · chains A, D, B, C

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

Pockets

8 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	534	0.74	0.82	61	GOL
2	582	0.73	0.81	61	empty
3	830	0.73	0.78	87	SO4, GOL
4	666	0.73	0.79	49	empty
5	372	0.59	0.76	45	GOL, SO4

Interfaces

4 interfaces between chains.

A–C · 1053 Å² buried · 6 hydrogen bonds · protein-protein
B–D · 1021 Å² buried · 7 hydrogen bonds · protein-protein
A–B · 506 Å² buried · 2 hydrogen bonds · protein-protein
A–D · 349 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 24 modified (engineered).

Compared structures

3ONQ · Crystal Structure of Regulator of Polyketide Synthase Expression BAD_0249 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 A0ZZZ7
Elsewhere: RCSB PDB 3ONQ · PDBe 3ONQ · UniProt A0ZZZ7

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