MolNFT v1 · #105812 · protein
Crystal structure of a putative carveol dehydrogenase from mycobacterium avium bound to NAD
4RGB: “Crystal structure of a putative carveol dehydrogenase from mycobacterium avium bound to NAD”. X-ray diffraction, 1 ligand (NAD), 6 pockets (best druggability 0.86). MolNFT v1 #105812 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4RGB
- Type
- protein
- Length
- 548 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carveol dehydrogenase
- EC
- 1.1.1.275
- UniProt
- A0QDP5
- Ligands
- NAD
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carveol dehydrogenase (EC 1.1.1.275) | protein | 274 | 48% helix, 15% strand | A0QDP5 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.86 | 0.94 | 55 | NAD |
| 2 | 349 | 0.85 | 0.94 | 56 | NAD |
| 3 | 216 | 0.51 | 0.76 | 25 | empty |
| 4 | 145 | 0.43 | 0.75 | 25 | empty |
| 5 | 114 | 0.43 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1624 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 4RGB · Crystal structure of a putative carveol dehydrogenase from Mycobacterium avium bound to… · 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 A0QDP5
- Elsewhere: RCSB PDB 4RGB · PDBe 4RGB · UniProt A0QDP5
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