MolNFT v1 · #75695 · protein
Crystal structure of carveol dehydrogenase from mycobacterium avium bound to nicotinamide adenine dinucleotide
3PXX: “Crystal structure of carveol dehydrogenase from mycobacterium avium bound to nicotinamide adenine dinucleotide”. X-ray diffraction, 1 ligand (NAD), 14 pockets (best druggability 0.82). MolNFT v1 #75695 on GenesisL1: 3D structure…
- PDB
- 3PXX
- Type
- protein
- Length
- 1,656 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carveol dehydrogenase
- EC
- 1.1.1.275
- UniProt
- A0QFV1
- Ligands
- NAD
- Pockets
- 14 · best druggability 0.82
Structure
x-ray diffraction · 6 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carveol dehydrogenase (EC 1.1.1.275) | protein | 282 | 49% helix, 13% strand | A0QFV1 |
| B | Carveol dehydrogenase (EC 1.1.1.275) | protein | 274 | 49% helix, 14% strand | A0QFV1 |
| C | Carveol dehydrogenase (EC 1.1.1.275) | protein | 275 | 49% helix, 14% strand | A0QFV1 |
| D | Carveol dehydrogenase (EC 1.1.1.275) | protein | 273 | 49% helix, 14% strand | A0QFV1 |
| E | Carveol dehydrogenase (EC 1.1.1.275) | protein | 275 | 48% helix, 14% strand | A0QFV1 |
| F | Carveol dehydrogenase (EC 1.1.1.275) | protein | 277 | 48% helix, 14% strand | A0QFV1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.82 | 0.91 | 50 | NAD |
| 2 | 370 | 0.81 | 0.90 | 51 | NAD |
| 3 | 386 | 0.81 | 0.90 | 53 | NAD |
| 4 | 353 | 0.81 | 0.91 | 53 | NAD |
| 5 | 358 | 0.80 | 0.89 | 50 | NAD |
Interfaces
7 interfaces between chains.
- E–F · 1479 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1470 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1470 Ų buried · 12 hydrogen bonds · protein-protein
- A–F · 1035 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1034 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3PXX · Crystal structure of carveol dehydrogenase from Mycobacterium avium bound to nicotinamide… · 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 A0QFV1
- Elsewhere: RCSB PDB 3PXX · PDBe 3PXX · UniProt A0QFV1
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