MolNFT v1 · #83542 · protein
Crystal structure of (R)-carbonyl reductase from candida parapsilosis in complex with (R)-1-phenyl-1,2-ethanediol
3WLF · (R)-specific carbonyl reductase: “Crystal structure of (R)-carbonyl reductase from candida parapsilosis in complex with…”. X-ray diffraction, 2 ligands (FEH, ZN), 13 pockets (best druggability 0.79). MolNFT v1 #83542 on GenesisL1…
- PDB
- 3WLF
- Type
- protein
- Length
- 1,334 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- (R)-specific carbonyl reductase
- EC
- 1.1.1.1
- UniProt
- A1X808
- Ligands
- FEH, ZN
- Pockets
- 13 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 27% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | (R)-specific carbonyl reductase (EC 1.1.1.1) | protein | 335 | 27% helix, 30% strand | A1X808 |
| B | (R)-specific carbonyl reductase (EC 1.1.1.1) | protein | 334 | 26% helix, 29% strand | A1X808 |
| C | (R)-specific carbonyl reductase (EC 1.1.1.1) | protein | 333 | 26% helix, 28% strand | A1X808 |
| D | (R)-specific carbonyl reductase (EC 1.1.1.1) | protein | 332 | 28% helix, 30% strand | A1X808 |
Ligands and binding sites
- FEH · (1R)-1-phenylethane-1,2-diol · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 465 | 0.79 | 0.87 | 41 | empty |
| 2 | 758 | 0.79 | 0.82 | 74 | FEH |
| 3 | 718 | 0.79 | 0.83 | 66 | FEH |
| 4 | 683 | 0.75 | 0.80 | 68 | FEH |
| 5 | 728 | 0.74 | 0.79 | 70 | FEH |
Interfaces
6 interfaces between chains.
- A–D · 1579 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1510 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 768 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 573 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 524 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3WLF · Crystal structure of (R)-carbonyl reductase from Candida Parapsilosis in complex with… · 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 A1X808
- Elsewhere: RCSB PDB 3WLF · PDBe 3WLF · UniProt A1X808
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