MolNFT v1 · #93635 · protein
Crystal structure of conjugated polyketone reductase C2 from candida parapsilosis complexed with NADPH
4H8N: “Crystal structure of conjugated polyketone reductase C2 from candida parapsilosis complexed with NADPH”. X-ray diffraction, 1 ligand (NDP), 4 pockets (best druggability 0.85). MolNFT v1 #93635 on GenesisL1: 3D structure, binding…
- PDB
- 4H8N
- Type
- protein
- Length
- 601 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Conjugated polyketone reductase C2
- EC
- 1.1.1.214
- UniProt
- Q76L36
- Ligands
- NDP
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Conjugated polyketone reductase C2 (EC 1.1.1.214) | protein | 303 | 42% helix, 16% strand | Q76L36 |
| B | Conjugated polyketone reductase C2 (EC 1.1.1.214) | protein | 298 | 43% helix, 16% strand | Q76L36 |
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
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 | 1100 | 0.85 | 0.86 | 111 | NDP |
| 2 | 119 | 0.69 | 0.91 | 24 | empty |
| 3 | 352 | 0.66 | 0.80 | 53 | empty |
| 4 | 85 | 0.36 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1657 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4H8N · Crystal structure of conjugated polyketone reductase C2 from candida parapsilosis… · the same entry in another collection · chain A against A, TM-score 1.00
- Q76L36 · AlphaFold monomer V2.0 prediction for NADPH-dependent conjugated polyketone reductase C2… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q76L36
- Elsewhere: RCSB PDB 4H8N · PDBe 4H8N · UniProt Q76L36
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