MolNFT v1 · #152439 · protein
Crystal structure of rasadh F12 from RALSTONIA.SP in complex with NADPH and A6O
6IHH · Alclohol dehydrogenase: “Crystal structure of rasadh F12 from RALSTONIA.SP in complex with NADPH and A6O”. X-ray diffraction, 2 ligands (NAP, A6O), 3 pockets (best druggability 0.76). MolNFT v1 #152439 on GenesisL1: 3D structure…
- PDB
- 6IHH
- Type
- protein
- Length
- 498 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alclohol dehydrogenase
- UniProt
- C0IR58
- Ligands
- NAP, A6O
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alclohol dehydrogenase | protein | 249 | 49% helix, 19% strand | C0IR58 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- A6O · (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 570 | 0.76 | 0.83 | 53 | NAP |
| 2 | 576 | 0.75 | 0.82 | 56 | NAP, A6O |
| 3 | 77 | 0.44 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1580 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 6IHH · Crystal structure of RasADH F12 from Ralstonia.sp in complex with NADPH and A6O · 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 C0IR58
- Elsewhere: RCSB PDB 6IHH · PDBe 6IHH · UniProt C0IR58
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