MolNFT v1 · #189402 · protein

The structure of gfsa ksq-at didomain in complex with a malonate substrate analog

7VEF · Polyketide synthase: “The structure of gfsa ksq-at didomain in complex with a malonate substrate analog”. X-ray diffraction, 1 ligand (6IU), 9 pockets (best druggability 0.71). MolNFT v1 #189402 on GenesisL1: 3D structure, binding…

PDB: 7VEF
Type: protein
Length: 828 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Polyketide synthase
Ligands: 6IU
Pockets: 9 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Polyketide synthase	protein	828	43% helix, 20% strand	—

Ligands and binding sites

6IU · N-(2-acetamidoethyl)-2-nitro-ethanamide · ligand · chains A
GOL · Glycerol · additive · chains A

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	56	0.71	0.98	18	empty
2	451	0.69	0.80	48	empty
3	297	0.67	0.83	43	6IU
4	206	0.63	0.83	33	empty
5	79	0.48	0.83	21	empty

Compared structures

7VEF · The structure of GfsA KSQ-AT didomain in complex with a malonate substrate analog · 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
Elsewhere: RCSB PDB 7VEF · PDBe 7VEF

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