MolNFT v1 · #102557 · protein
Streptomcyes albus JA3453 oxazolomycin ketosynthase domain ozmh KS7
4OPE · NRPS/PKS: “Streptomcyes albus JA3453 oxazolomycin ketosynthase domain ozmh KS7”. X-ray diffraction, 1 ligand (NO3), 20 pockets (best druggability 0.80). MolNFT v1 #102557 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4OPE
- Type
- protein
- Length
- 2,284 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NRPS/PKS
- UniProt
- B2WW42
- Ligands
- NO3
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NRPS/PKS | protein | 580 | 35% helix, 20% strand | B2WW42 |
| B | NRPS/PKS | protein | 568 | 35% helix, 21% strand | B2WW42 |
| C | NRPS/PKS | protein | 576 | 34% helix, 21% strand | B2WW42 |
| D | NRPS/PKS | protein | 560 | 35% helix, 21% strand | B2WW42 |
Ligands and binding sites
- NO3 · Nitrate ion · ion · 2 copies · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 286 | 0.80 | 0.91 | 55 | empty |
| 2 | 342 | 0.79 | 0.90 | 47 | empty |
| 3 | 712 | 0.77 | 0.82 | 84 | empty |
| 4 | 628 | 0.77 | 0.83 | 78 | empty |
| 5 | 239 | 0.74 | 0.89 | 47 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2718 Ų buried · 41 hydrogen bonds · protein-protein
- C–D · 2701 Ų buried · 39 hydrogen bonds · protein-protein
- B–C · 644 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 459 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 24 modified (engineered).
Compared structures
- 4OPE · Streptomcyes albus JA3453 oxazolomycin ketosynthase domain OzmH KS7 · 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 B2WW42
- Elsewhere: RCSB PDB 4OPE · PDBe 4OPE · UniProt B2WW42
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