MolNFT v1 · #190330 · protein

Unravelling structure of riboflavin synthase for designing of potential anti-bacterial drug

7WUO: “Unravelling structure of riboflavin synthase for designing of potential anti-bacterial drug”. X-ray diffraction, 6 pockets (best druggability 0.78). MolNFT v1 #190330 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7WUO
Type: protein
Length: 603 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Riboflavin synthase
EC: 2.5.1.9
UniProt: A0A7I0ICZ8
Pockets: 6 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Riboflavin synthase (EC 2.5.1.9)	protein	201	21% helix, 41% strand	A0A7I0ICZ8

Ligands and binding sites

PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B, A, C

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

Pockets

6 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	1190	0.78	0.80	81	empty
2	1143	0.75	0.78	94	empty
3	160	0.59	0.83	29	empty
4	70	0.40	0.79	16	empty
5	83	0.39	0.78	14	PEG

Interfaces

3 interfaces between chains.

A–B · 1238 Å² buried · 15 hydrogen bonds · protein-protein
A–C · 1186 Å² buried · 12 hydrogen bonds · protein-protein
B–C · 617 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

7WUO · Unravelling structure of riboflavin synthase for designing of potential anti-bacterial… · 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 A0A7I0ICZ8
Elsewhere: RCSB PDB 7WUO · PDBe 7WUO · UniProt A0A7I0ICZ8

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