MolNFT v1 · #171789 · protein
Crystal structure of the quaternary ammonium rieske monooxygenase cnta in complex with inhibitor MMV12 (MMV020670)
6ZGP · Carnitine monooxygenase oxygenase subunit: “Crystal structure of the quaternary ammonium rieske monooxygenase cnta in complex with inhibitor MMV12…”. X-ray diffraction, 3 ligands (FES, QKQ, FE), 20 pockets (best druggability 0.83).…
- PDB
- 6ZGP
- Type
- protein
- Length
- 4,305 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carnitine monooxygenase oxygenase subunit
- EC
- 1.14.13.239
- UniProt
- A0A059ZPP5
- Ligands
- FES, QKQ, FE
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 9 distinct chains · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, E | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 360 | 26% helix, 30% strand | A0A059ZPP5 |
| B | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 357 | 27% helix, 29% strand | A0A059ZPP5 |
| C | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 357 | 27% helix, 29% strand | A0A059ZPP5 |
| F | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 359 | 26% helix, 29% strand | A0A059ZPP5 |
| G | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 363 | 25% helix, 28% strand | A0A059ZPP5 |
| H, L | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 358 | 26% helix, 32% strand | A0A059ZPP5 |
| I | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 358 | 27% helix, 29% strand | A0A059ZPP5 |
| J | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 356 | 26% helix, 29% strand | A0A059ZPP5 |
| K | Carnitine monooxygenase oxygenase subunit (EC 1.14.13.239) | protein | 359 | 26% helix, 30% strand | A0A059ZPP5 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- QKQ · ~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- FE · Fe (III) ion · metal · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 181 | 0.83 | 0.97 | 33 | QKQ |
| 2 | 321 | 0.80 | 0.90 | 45 | FE, QKQ |
| 3 | 351 | 0.80 | 0.89 | 47 | QKQ |
| 4 | 291 | 0.79 | 0.90 | 36 | FE, QKQ |
| 5 | 263 | 0.78 | 0.90 | 37 | FE, QKQ |
Interfaces
21 interfaces between chains.
- K–L · 1427 Ų buried · 35 hydrogen bonds · protein-protein
- J–L · 1426 Ų buried · 33 hydrogen bonds · protein-protein
- J–K · 1426 Ų buried · 34 hydrogen bonds · protein-protein
- D–E · 1418 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 1413 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 6ZGP · Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with… · 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 A0A059ZPP5
- Elsewhere: RCSB PDB 6ZGP · PDBe 6ZGP · UniProt A0A059ZPP5
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