MolNFT v1 · #102064 · protein
Crystal structure of the R-specific carbonyl reductase from candida parapsilosis atcc 7330
4OAQ: “Crystal structure of the R-specific carbonyl reductase from candida parapsilosis atcc 7330”. X-ray diffraction, 3 ligands (NDP, ZN, MG), 4 pockets (best druggability 0.79). MolNFT v1 #102064 on GenesisL1: 3D structure, binding sites…
- PDB
- 4OAQ
- Type
- protein
- Length
- 730 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- R-specific carbonyl reductase
- EC
- 1.1.1.195
- UniProt
- M4VRJ6
- Ligands
- NDP, ZN, MG
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | R-specific carbonyl reductase (EC 1.1.1.195) | protein | 365 | 29% helix, 27% strand | M4VRJ6 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A, B
- ZN · Zinc ion · metal · 3 copies · chains A, B
- MG · Magnesium ion · metal · chains B
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
- GOL · Glycerol · additive · chains 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 | 634 | 0.79 | 0.84 | 74 | NDP, DTT, ZN |
| 2 | 943 | 0.79 | 0.81 | 98 | EPE |
| 3 | 62 | 0.58 | 0.90 | 26 | empty |
| 4 | 105 | 0.44 | 0.79 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1724 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4OAQ · Crystal structure of the R-specific Carbonyl Reductase from Candida parapsilosis ATCC 7330 · 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 M4VRJ6
- Elsewhere: RCSB PDB 4OAQ · PDBe 4OAQ · UniProt M4VRJ6
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