MolNFT v1 · #83849 · protein

Complex structure of vinn with 3-methylaspartate

3WV5 · Non-ribosomal peptide synthetase: “Complex structure of vinn with 3-methylaspartate”. X-ray diffraction, 1 ligand (2AS), 3 pockets (best druggability 0.70). MolNFT v1 #83849 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3WV5
Type: protein
Length: 746 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Non-ribosomal peptide synthetase
EC: 6.2.1.-
UniProt: Q76KY2
Ligands: 2AS
Pockets: 3 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Non-ribosomal peptide synthetase (EC 6.2.1.-)	protein	387	37% helix, 22% strand	Q76KY2
B	Non-ribosomal peptide synthetase (EC 6.2.1.-)	protein	359	38% helix, 23% strand	Q76KY2

Ligands and binding sites

2AS · (2S,3S)-3-methyl-aspartic acid · ligand · 2 copies · chains A, B

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

Pockets

3 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	725	0.70	0.77	58	empty
2	234	0.56	0.78	37	2AS
3	81	0.37	0.76	16	empty

Interfaces

1 interface between chains.

A–B · 487 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

3WV5 · Complex structure of VinN with 3-methylaspartate · 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 Q76KY2
Elsewhere: RCSB PDB 3WV5 · PDBe 3WV5 · UniProt Q76KY2

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