MolNFT v1 · #100801 · protein

M31G mutant, ripa structure

4N8I · 4-hydroxybutyrate coenzyme a transferase: “M31G mutant, ripa structure”. X-ray diffraction, 1 ligand (COA), 7 pockets (best druggability 0.74). MolNFT v1 #100801 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4N8I
Type: protein
Length: 880 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 4-hydroxybutyrate coenzyme a transferase
UniProt: Q9ZC36
Ligands: COA
Pockets: 7 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	4-hydroxybutyrate coenzyme a transferase	protein	440	33% helix, 22% strand	Q9ZC36

Ligands and binding sites

COA · Coenzyme A · ligand · 2 copies · chains A, B
ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

7 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	151	0.74	0.92	30	empty
2	503	0.73	0.82	61	COA, ACT
3	464	0.72	0.82	53	COA, ACT
4	105	0.70	0.93	24	empty
5	397	0.63	0.78	48	empty

Interfaces

1 interface between chains.

A–B · 2046 Å² buried · 33 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (additive adduct).

Compared structures

4N8I · M31G mutant, RipA structure · 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 Q9ZC36
Elsewhere: RCSB PDB 4N8I · PDBe 4N8I · UniProt Q9ZC36

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