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MolNFT v1 · #151570 · protein

Crystal structure of btk kinase domain complexed with 6- (dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4- carbonyl)-2-PYRIDYL]AMINO]-6-oxo-3-PYRIDYL]PHENYL]-3,4- dihydroisoquinolin-1-one

6HRP · Tyrosine-protein kinase btk: “Crystal structure of btk kinase domain complexed with 6…”. X-ray diffraction, 1 ligand (GMQ), 2 pockets (best druggability 0.72). MolNFT v1 #151570 on GenesisL1: 3D structure, binding sites and pockets…

PDB
6HRP
Type
protein
Length
263 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Tyrosine-protein kinase btk
EC
2.7.10.2
UniProt
Q06187
Ligands
GMQ
Pockets
2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ATyrosine-protein kinase btk (EC 2.7.10.2)protein26343% helix, 16% strandQ06187

Ligands and binding sites

  • GMQ · 6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl) amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one · ligand · chains A

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13850.720.8347GMQ
2890.540.8520empty

Compared structures

  • 6HRP · CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH… · the same entry in another collection · chain A against A, TM-score 1.00
  • Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · a predicted model of the same protein · chain A against A, TM-score 0.99

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