GL1X · GenesisL1 explorer

MolNFT v1 · #115760 · protein

Braf in complex with RAF265

5CT7 · SERINE/THREONINE-protein kinase B-RAF: “Braf in complex with RAF265”. X-ray diffraction, 1 ligand (55J), 4 pockets (best druggability 0.73). MolNFT v1 #115760 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
5CT7
Type
protein
Length
511 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
SERINE/THREONINE-protein kinase B-RAF
EC
2.7.11.1
UniProt
P15056
Ligands
55J
Pockets
4 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ASERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1)protein25740% helix, 18% strandP15056
BSERINE/THREONINE-protein kinase B-RAF (EC 2.7.11.1)protein25441% helix, 17% strandP15056

Ligands and binding sites

  • 55J · 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14380.730.8362empty
24890.710.805255J
34280.700.815055J
4520.300.7614empty

Interfaces

1 interface between chains.

  • A–B · 1044 Ų buried · 14 hydrogen bonds · protein-protein

Compared structures

  • 5CT7 · BRAF in Complex with RAF265 · the same entry in another collection · chain A against A, TM-score 1.00
  • P15056 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase B-RAF (P15056) · a predicted model of the same protein · chain B against A, TM-score 0.97

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