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Polyketide ketoreductase SIMC7 - ternary complex with NADP+ and 7-oxo- SD8

Analyse Polyketide ketoreductase SIMC7 - ternary complex with NADP+ and 7-oxo- SD8 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5L4L
Type: protein
Length: 278 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SIMC7
UniProt: G9VYV4
Ligands: NAP, 7OX
Pockets: 2 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SIMC7	protein	278	47% helix, 18% strand	G9VYV4

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
7OX · 7-oxo-simocyclinone D8 · ligand · chains A
GOL · Glycerol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	703	0.75	0.80	57	GOL, NAP, 7OX
2	104	0.46	0.79	19	NAP

Compared structures

5L4L · polyketide ketoreductase SimC7 - ternary complex with NADP+ and 7-oxo-SD8 · 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 G9VYV4
Elsewhere: RCSB PDB 5L4L · PDBe 5L4L · UniProt G9VYV4

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