MolNFT v1 · #152440 · protein
Crystal structure of rasadh 3B3/I91V from RALSTONIA.SP in complex with NADPH and A6O
6IHI · Alclohol dehydrogenase: “Crystal structure of rasadh 3B3/I91V from RALSTONIA.SP in complex with NADPH and A6O”. X-ray diffraction, 2 ligands (NAP, A6O), 7 pockets (best druggability 0.84). MolNFT v1 #152440 on GenesisL1: 3D…
- PDB
- 6IHI
- Type
- protein
- Length
- 958 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alclohol dehydrogenase
- UniProt
- C0IR58
- Ligands
- NAP, A6O
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alclohol dehydrogenase | protein | 248 | 48% helix, 19% strand | C0IR58 |
| B | Alclohol dehydrogenase | protein | 235 | 47% helix, 20% strand | C0IR58 |
| C | Alclohol dehydrogenase | protein | 239 | 47% helix, 20% strand | C0IR58 |
| D | Alclohol dehydrogenase | protein | 236 | 47% helix, 20% strand | C0IR58 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains A, B, C
- A6O · (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 886 | 0.84 | 0.86 | 69 | empty |
| 2 | 436 | 0.78 | 0.86 | 51 | NAP, A6O |
| 3 | 456 | 0.72 | 0.82 | 50 | NAP, A6O |
| 4 | 360 | 0.71 | 0.83 | 46 | empty |
| 5 | 355 | 0.68 | 0.81 | 41 | NAP |
Interfaces
6 interfaces between chains.
- A–B · 1633 Ų buried · 30 hydrogen bonds · protein-protein
- C–D · 1620 Ų buried · 32 hydrogen bonds · protein-protein
- A–D · 1543 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 1523 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 163 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6IHI · Crystal structure of RasADH 3B3/I91V 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 6IHI · PDBe 6IHI · UniProt C0IR58
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