MolNFT v1 · #125284 · protein
Polyketide ketoreductase SIMC7 - ternary complex with NADP+ and 7-oxo- SD8
5L4L: “Polyketide ketoreductase SIMC7 - ternary complex with NADP+ and 7-oxo- SD8”. X-ray diffraction, 2 ligands (NAP, 7OX), 2 pockets (best druggability 0.75). MolNFT v1 #125284 on GenesisL1: 3D structure, binding sites and pockets in…
- 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.
| Volume (ų) | 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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