Research workbench
Crystal structure of rasadh F12 from RALSTONIA.SP in complex with NADPH and A6O
Analyse Crystal structure of rasadh F12 from RALSTONIA.SP in complex with NADPH and A6O in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 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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