Structure of PDB 4w8d Chain A Binding Site BS01

Receptor Information
>4w8d Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLE
EAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSAL
DLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEV
KLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGIT
AIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKE
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
Ligand information
Ligand ID3JA
InChIInChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyVNWKCLDQBNSJJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4
CACTVS 3.385Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
FormulaC14 H16 N6 O
Name5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
ChEMBLCHEMBL3393439
DrugBank
ZINCZINC000210747364
PDB chain4w8d Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w8d Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		I30 G31 V38 A51 E100 L102 L151
Binding residue
(residue number reindexed from 1)		I22 G23 V30 A43 E92 L94 L143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 D163 T174
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4w8d, PDBe:4w8d, PDBj:4w8d
PDBsum4w8d
PubMed25353650
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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