MolNFT v1 · #108369 · protein
Crystal structure of ent-kaurene synthase bjks from bradyrhizobium japonicum in complex with bph-629
4W4S · Uncharacterized protein BLR2150: “Crystal structure of ent-kaurene synthase bjks from bradyrhizobium japonicum in complex with bph-629”. X-ray diffraction, 1 ligand (B29), 5 pockets (best druggability 0.80). MolNFT v1 #108369 on…
- PDB
- 4W4S
- Type
- protein
- Length
- 544 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized protein BLR2150
- UniProt
- Q45222
- Ligands
- B29
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uncharacterized protein BLR2150 | protein | 270 | 74% helix, 0% strand | Q45222 |
| B | Uncharacterized protein BLR2150 | protein | 274 | 73% helix, 0% strand | Q45222 |
Ligands and binding sites
- B29 · [2-(3-dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1188 | 0.80 | 0.81 | 80 | empty |
| 2 | 79 | 0.76 | 0.98 | 17 | empty |
| 3 | 258 | 0.72 | 0.86 | 36 | B29 |
| 4 | 284 | 0.57 | 0.77 | 32 | empty |
| 5 | 79 | 0.38 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1049 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4W4S · Crystal structure of ent-kaurene synthase BJKS from bradyrhizobium japonicum in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q45222 · AlphaFold monomer V2.0 prediction for uncharacterized protein BLR2150 (Q45222) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q45222
- Elsewhere: RCSB PDB 4W4S · PDBe 4W4S · UniProt Q45222
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