MolNFT v1 · #177778 · protein

The crystal structure of FTMOX1-Y68F

7ETL · Verruculogen synthase: “The crystal structure of FTMOX1-Y68F”. X-ray diffraction, 5 ligands (AKG, CO, FE2), 6 pockets (best druggability 0.78). MolNFT v1 #177778 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7ETL
Type: protein
Length: 579 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Verruculogen synthase
EC: 1.14.11.38
UniProt: Q4WAW9
Ligands: AKG, CO, FE2, SO4, CL
Pockets: 6 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 26% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Verruculogen synthase (EC 1.14.11.38)	protein	294	27% helix, 21% strand	Q4WAW9
B	Verruculogen synthase (EC 1.14.11.38)	protein	285	26% helix, 24% strand	Q4WAW9

Ligands and binding sites

AKG · 2-oxoglutaric acid · ligand · chains A
CO · Cobalt (II) ion · metal · 2 copies · chains A, B
FE2 · Fe (II) ion · metal · chains B
SO4 · Sulfate ion · ion · 3 copies · chains A, B
CL · Chloride ion · ion · chains A
EDO · 1,2-ethanediol · additive · chains B

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

Pockets

6 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	103	0.78	0.98	24	empty
2	501	0.75	0.83	49	CO, EDO
3	560	0.74	0.81	48	CO, AKG
4	241	0.55	0.77	23	empty
5	241	0.54	0.76	23	empty

Interfaces

1 interface between chains.

A–B · 2536 Å² buried · 51 hydrogen bonds · protein-protein

Compared structures

7ETL · The crystal structure of FtmOx1-Y68F · the same entry in another collection · chain A against A, TM-score 1.00
Q4WAW9 · AlphaFold monomer V2.0 prediction for verruculogen synthase (Q4WAW9) · a predicted model of the same protein · chain B 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 Q4WAW9
Elsewhere: RCSB PDB 7ETL · PDBe 7ETL · UniProt Q4WAW9

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