MolNFT v1 · #179284 · protein
Crystal structure of braf in complex with inhibitor gne-0749
7K0V · Non-specific SERINE/THREONINE protein kinase: “Crystal structure of braf in complex with inhibitor gne-0749”. X-ray diffraction, 2 ligands (VQP, CL), 11 pockets (best druggability 0.84). MolNFT v1 #179284 on GenesisL1: 3D structure…
- PDB
- 7K0V
- Type
- protein
- Length
- 1,064 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-specific SERINE/THREONINE protein kinase
- EC
- 2.7.11.1
- UniProt
- H7C560
- Ligands
- VQP, CL
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 262 | 42% helix, 17% strand | H7C560 |
| B | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 264 | 40% helix, 16% strand | H7C560 |
| C | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 267 | 40% helix, 18% strand | H7C560 |
| D | Non-specific SERINE/THREONINE protein kinase (EC 2.7.11.1) | protein | 271 | 42% helix, 17% strand | H7C560 |
Ligands and binding sites
- VQP · N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea · ligand · 4 copies · chains A, D, B, C
- CL · Chloride ion · ion · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.84 | 0.88 | 76 | VQP |
| 2 | 697 | 0.84 | 0.87 | 75 | VQP |
| 3 | 812 | 0.83 | 0.85 | 85 | VQP |
| 4 | 541 | 0.80 | 0.86 | 72 | VQP, CL |
| 5 | 374 | 0.77 | 0.87 | 41 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1301 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 1234 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 839 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 483 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 405 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7K0V · Crystal structure of bRaf in complex with inhibitor GNE-0749 · 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 H7C560
- Elsewhere: RCSB PDB 7K0V · PDBe 7K0V · UniProt H7C560
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