MolNFT v1 · #104273 · protein
Crystal structure of semet derivative BRI1 in complex with BKI1
4Q5J · Protein brassinosteroid insensitive 1: “Crystal structure of semet derivative BRI1 in complex with BKI1”. X-ray diffraction, 1 ligand (ANP), 5 pockets (best druggability 0.77). MolNFT v1 #104273 on GenesisL1: 3D structure, binding…
- PDB
- 4Q5J
- Type
- protein
- Length
- 623 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein brassinosteroid insensitive 1; BRI1 kinase inhibitor 1
- EC
- 2.7.10.1, 2.7.11.1
- UniProt
- O22476, Q9FMZ0
- Ligands
- ANP
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein brassinosteroid insensitive 1 (EC 2.7.10.1, 2.7.11.1) | protein | 298 | 38% helix, 17% strand | O22476 |
| B | Protein brassinosteroid insensitive 1 (EC 2.7.10.1, 2.7.11.1) | protein | 294 | 38% helix, 18% strand | O22476 |
| F | BRI1 kinase inhibitor 1 | protein | 16 | 88% helix, 0% strand | Q9FMZ0 |
| E | BRI1 kinase inhibitor 1 | protein | 15 | 87% helix, 0% strand | Q9FMZ0 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.77 | 0.79 | 110 | ANP |
| 2 | 243 | 0.65 | 0.83 | 27 | ANP |
| 3 | 59 | 0.46 | 0.83 | 15 | empty |
| 4 | 92 | 0.35 | 0.75 | 22 | empty |
| 5 | 79 | 0.34 | 0.75 | 17 | empty |
Interfaces
3 interfaces between chains.
- B–F · 612 Ų buried · 1 hydrogen bond · protein-protein
- A–E · 594 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 344 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 32 modified (engineered, phosphorylation).
Compared structures
- 4Q5J · Crystal structure of SeMet derivative BRI1 in complex with BKI1 · the same entry in another collection · chain E against E, TM-score 1.00
- O22476 · AlphaFold monomer V2.0 prediction for protein brassinosteroid insensitive 1 (O22476) · a predicted model of the same protein · chain B against A, TM-score 0.96
- Q9FMZ0 · AlphaFold monomer V2.0 prediction for BRI1 kinase inhibitor 1 (Q9FMZ0) · a predicted model of the same protein · chain E against A, TM-score 0.83
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 O22476
- Every structure of UniProt Q9FMZ0
- Elsewhere: RCSB PDB 4Q5J · PDBe 4Q5J · UniProt O22476 · UniProt Q9FMZ0
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