MolNFT v1 · #87550 · protein
Structure of carbonyl reductase CPCR2 from candida parapsilosis in complex with NADH
4C4O: “Structure of carbonyl reductase CPCR2 from candida parapsilosis in complex with NADH”. X-ray diffraction, 2 ligands (NAD, ZN), 14 pockets (best druggability 0.77). MolNFT v1 #87550 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4C4O
- Type
- protein
- Length
- 1,233 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonyl reductase CPCR2
- EC
- 1.1.1.1
- UniProt
- O42703
- Ligands
- NAD, ZN
- Pockets
- 14 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 29% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonyl reductase CPCR2 (EC 1.1.1.1) | protein | 326 | 28% helix, 30% strand | O42703 |
| B | Carbonyl reductase CPCR2 (EC 1.1.1.1) | protein | 335 | 31% helix, 30% strand | O42703 |
| C | Carbonyl reductase CPCR2 (EC 1.1.1.1) | protein | 302 | 30% helix, 25% strand | O42703 |
| D | Carbonyl reductase CPCR2 (EC 1.1.1.1) | protein | 270 | 29% helix, 24% strand | O42703 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 9 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 578 | 0.77 | 0.83 | 65 | NAD |
| 2 | 685 | 0.70 | 0.77 | 70 | ZN |
| 3 | 628 | 0.69 | 0.78 | 44 | empty |
| 4 | 415 | 0.67 | 0.80 | 36 | empty |
| 5 | 348 | 0.65 | 0.80 | 46 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1543 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1507 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 653 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 625 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 516 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4C4O · Structure of carbonyl reductase CPCR2 from Candida parapsilosis in complex with NADH · 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 O42703
- Elsewhere: RCSB PDB 4C4O · PDBe 4C4O · UniProt O42703
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.