MolNFT v1 · #71628 · protein

Structure of a-type ketoreductases from modular polyketide synthase

3MJV · Amphb: “Structure of a-type ketoreductases from modular polyketide synthase”. X-ray diffraction, 1 ligand (NDP), 7 pockets (best druggability 0.79). MolNFT v1 #71628 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3MJV
Type: protein
Length: 951 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Amphb
EC: 1.1.1.100
UniProt: Q93NW7
Ligands: NDP
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Amphb (EC 1.1.1.100)	protein	476	42% helix, 21% strand	Q93NW7
B	Amphb (EC 1.1.1.100)	protein	475	43% helix, 21% strand	Q93NW7

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 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	578	0.79	0.85	81	NDP
2	803	0.77	0.81	103	empty
3	589	0.77	0.83	70	NDP
4	163	0.73	0.91	27	empty
5	61	0.58	0.90	21	empty

Interfaces

1 interface between chains.

A–B · 494 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3MJV · Structure of A-type Ketoreductases from Modular Polyketide Synthase · 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 Q93NW7
Elsewhere: RCSB PDB 3MJV · PDBe 3MJV · UniProt Q93NW7

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