MolNFT v1 · #125275 · protein
Polyketide ketoreductase SIMC7 - apo crystal form 2
5L45: “Polyketide ketoreductase SIMC7 - apo crystal form 2”. X-ray diffraction, 4 pockets (best druggability 0.87). MolNFT v1 #125275 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5L45
- Type
- protein
- Length
- 559 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SIMC7
- UniProt
- G9VYV4
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SIMC7 | protein | 278 | 46% helix, 18% strand | G9VYV4 |
| B | SIMC7 | protein | 281 | 46% helix, 19% strand | G9VYV4 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 737 | 0.87 | 0.90 | 86 | GOL |
| 2 | 216 | 0.73 | 0.88 | 47 | empty |
| 3 | 114 | 0.68 | 0.91 | 21 | empty |
| 4 | 116 | 0.40 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1296 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5L45 · polyketide ketoreductase SimC7 - apo crystal form 2 · 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 5L45 · PDBe 5L45 · UniProt G9VYV4
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