MolNFT v1 · #152779 · protein
Structure of acetophenone reductase from geotrichum candidum nbrc 4597 in complex with NAD
6ISV: “Structure of acetophenone reductase from geotrichum candidum nbrc 4597 in complex with NAD”. X-ray diffraction, 2 ligands (NAD, ZN), 5 pockets (best druggability 0.74). MolNFT v1 #152779 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6ISV
- Type
- protein
- Length
- 681 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetophenone reductase
- UniProt
- M5A8V4
- Ligands
- NAD, ZN
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetophenone reductase | protein | 340 | 29% helix, 26% strand | M5A8V4 |
| B | Acetophenone reductase | protein | 341 | 30% helix, 26% strand | M5A8V4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.74 | 0.81 | 74 | NAD, ZN |
| 2 | 466 | 0.73 | 0.82 | 56 | NAD |
| 3 | 414 | 0.56 | 0.74 | 42 | empty |
| 4 | 101 | 0.41 | 0.77 | 20 | empty |
| 5 | 66 | 0.35 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 656 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6ISV · Structure of acetophe reductase from Geotrichum candidum NBRC 4597 in complex with NAD · 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 M5A8V4
- Elsewhere: RCSB PDB 6ISV · PDBe 6ISV · UniProt M5A8V4
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