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MolNFT v1 · #24477 · protein

The complex of wild type B-RAF and BAY439006.

1UWH · B-RAF proto-oncogene SERINE/THREONINE-protein kinase: “The complex of wild type B-RAF and BAY439006.”. X-ray diffraction, 2 ligands (BAX, CL), 3 pockets (best druggability 0.76). MolNFT v1 #24477 on GenesisL1: 3D structure, binding…

PDB
1UWH
Type
protein
Length
528 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
2.7.1.37, 2.7.11.1
UniProt
P15056
Ligands
BAX, CL
Pockets
3 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 14% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BB-RAF proto-oncogene SERINE/THREONINE-protein kinase (EC 2.7.1.37, 2.7.11.1)protein26440% helix, 14% strandP15056

Ligands and binding sites

  • BAX · 4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-N-methylpyridine-2-carboxamide · ligand · 2 copies · chains A, B
  • CL · Chloride ion · ion · chains A, B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15950.760.8264BAX
25570.750.8256BAX
34320.720.8353empty

Interfaces

1 interface between chains.

  • A–B · 1261 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

  • 1UWH · The complex of wild type B-RAF and BAY439006. · 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 A against A, TM-score 0.95

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