MolNFT v1 · #17450 · protein
Crystal structure of pqqc in complex with pqq and a putative H2O2
1OTW · Coenzyme pqq synthesis protein C: “Crystal structure of pqqc in complex with pqq and a putative H2O2”. X-ray diffraction, 2 ligands (PQQ, PEO), 9 pockets (best druggability 0.79). MolNFT v1 #17450 on GenesisL1: 3D structure, binding…
- PDB
- 1OTW
- Type
- protein
- Length
- 508 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coenzyme pqq synthesis protein C
- UniProt
- P27505
- Ligands
- PQQ, PEO
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coenzyme pqq synthesis protein C | protein | 255 | 72% helix, 0% strand | P27505 |
| B | Coenzyme pqq synthesis protein C | protein | 253 | 68% helix, 0% strand | P27505 |
Ligands and binding sites
- PQQ · Pyrroloquinoline quinone · ligand · 2 copies · chains A, B
- PEO · Hydrogen peroxide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 116 | 0.79 | 0.98 | 28 | PQQ, PEO |
| 2 | 113 | 0.79 | 0.98 | 25 | PQQ, PEO |
| 3 | 80 | 0.76 | 0.98 | 27 | empty |
| 4 | 92 | 0.72 | 0.94 | 19 | empty |
| 5 | 91 | 0.70 | 0.93 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2245 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 1OTW · Crystal structure of PqqC in complex with PQQ and a putative H2O2 · the same entry in another collection · chain A against A, TM-score 1.00
- P27505 · AlphaFold monomer V2.0 prediction for pyrroloquinoline-quinone synthase (P27505) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P27505
- Elsewhere: RCSB PDB 1OTW · PDBe 1OTW · UniProt P27505
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