Structure of PDB 7suj Chain A Binding Site BS01

Receptor Information
>7suj Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICILKMLNHE
NVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLM
AGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLN
KMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC
QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWY
NKPLKK
Ligand information
Ligand IDBYL
InChIInChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1
InChIKeyVFCYOTBJVABSBY-AOHZBQACSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F
OpenEye OEToolkits 2.0.7Cc1c(cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl
CACTVS 3.385Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C)COC[CH]5O)[CH]6CC6(F)F
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O)C)Cl
ACDLabs 12.01OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl
FormulaC25 H29 Cl F2 N6 O2
Name(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
ChEMBL
DrugBank
ZINC
PDB chain7suj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7suj Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
Resolution2.299 Å
Binding residue
(original residue number in PDB)		L15 G16 V23 A87 H134 N135 L137
Binding residue
(residue number reindexed from 1)		L7 G8 V15 A72 H119 N120 L122
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7suj, PDBe:7suj, PDBj:7suj
PDBsum7suj
PubMed34967623
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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