MolNFT v1 · #121286 · protein
Crystal structure of a trans-at pks dehydratase domain of C0ZGQ6 from brevibacillus brevis
5HQW · Putative polyketide synthase: “Crystal structure of a trans-at pks dehydratase domain of C0ZGQ6 from brevibacillus brevis”. X-ray diffraction, 1 ligand (MG), 7 pockets (best druggability 0.70). MolNFT v1 #121286 on GenesisL1: 3D…
- PDB
- 5HQW
- Type
- protein
- Length
- 558 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative polyketide synthase
- EC
- 4.2.1.59
- UniProt
- C0ZGQ6
- Ligands
- MG
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative polyketide synthase (EC 4.2.1.59) | protein | 287 | 24% helix, 39% strand | C0ZGQ6 |
| B | Putative polyketide synthase (EC 4.2.1.59) | protein | 271 | 23% helix, 38% strand | C0ZGQ6 |
Ligands and binding sites
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 196 | 0.70 | 0.87 | 40 | empty |
| 2 | 184 | 0.61 | 0.82 | 26 | empty |
| 3 | 125 | 0.41 | 0.75 | 25 | empty |
| 4 | 95 | 0.38 | 0.76 | 19 | empty |
| 5 | 84 | 0.33 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 537 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5HQW · Crystal structure of a trans-AT PKS dehydratase domain of C0ZGQ6 from Brevibacillus brevis · 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 C0ZGQ6
- Elsewhere: RCSB PDB 5HQW · PDBe 5HQW · UniProt C0ZGQ6
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