Research workbench
Structure of acetophenone reductase from geotrichum candidum nbrc 4597 in complex with NAD
Analyse Structure of acetophenone reductase from geotrichum candidum nbrc 4597 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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