MolNFT v1 · #95981 · protein
Crystal structure of putative alcohol dehydrogenase from sinorhizobium meliloti 1021, nysgrc-target 012230
4J6F: “Crystal structure of putative alcohol dehydrogenase from sinorhizobium meliloti 1021, nysgrc-target 012230”. X-ray diffraction, 1 ligand (CL), 6 pockets (best druggability 0.78). MolNFT v1 #95981 on GenesisL1: 3D structure, binding…
- PDB
- 4J6F
- Type
- protein
- Length
- 723 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- Q92WD4
- Ligands
- CL
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative alcohol dehydrogenase (EC 1.1.1.1) | protein | 362 | 30% helix, 27% strand | Q92WD4 |
| B | Putative alcohol dehydrogenase (EC 1.1.1.1) | protein | 361 | 30% helix, 27% strand | Q92WD4 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 260 | 0.78 | 0.90 | 43 | empty |
| 2 | 243 | 0.75 | 0.89 | 44 | GOL |
| 3 | 177 | 0.55 | 0.80 | 27 | empty |
| 4 | 195 | 0.53 | 0.78 | 28 | empty |
| 5 | 133 | 0.36 | 0.73 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2119 Ų buried · 50 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 4J6F · Crystal structure of putative alcohol dehydrogenase from Sinorhizobium meliloti 1021… · 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 Q92WD4
- Elsewhere: RCSB PDB 4J6F · PDBe 4J6F · UniProt Q92WD4
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