Research workbench
Crystal structure of carveol dehydrogenase from mycobacterium avium bound to nicotinamide adenine dinucleotide
Analyse Crystal structure of carveol dehydrogenase from mycobacterium avium bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 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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