MolNFT v1 · #59653 · protein
B-RAF kinase in complex with PLX4720
3C4C · B-RAF proto-oncogene SERINE/THREONINE-protein kinase: “B-RAF kinase in complex with PLX4720”. X-ray diffraction, 1 ligand (324), 6 pockets (best druggability 0.75). MolNFT v1 #59653 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3C4C
- Type
- protein
- Length
- 515 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- B-RAF proto-oncogene SERINE/THREONINE-protein kinase
- EC
- 2.7.11.1
- UniProt
- P15056
- Ligands
- 324
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 258 | 37% helix, 17% strand | P15056 |
| B | B-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 257 | 38% helix, 14% strand | P15056 |
Ligands and binding sites
- 324 · N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 479 | 0.75 | 0.83 | 40 | 324 |
| 2 | 373 | 0.68 | 0.81 | 46 | 324 |
| 3 | 130 | 0.58 | 0.84 | 21 | empty |
| 4 | 144 | 0.49 | 0.79 | 19 | empty |
| 5 | 53 | 0.43 | 0.83 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1363 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
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 P15056
- Elsewhere: RCSB PDB 3C4C · PDBe 3C4C · UniProt P15056
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