Structure of PDB 4w8e Chain A Binding Site BS01

Receptor Information
>4w8e Chain A (length=291) 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
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS
Ligand information
Ligand ID3JB
InChIInChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKeySAOVTENLRUIQAM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
OpenEye OEToolkits 1.9.2Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N
OpenEye OEToolkits 1.9.2Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N
CACTVS 3.385Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
ACDLabs 12.01N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
FormulaC20 H17 N7 O2
Name3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
ChEMBLCHEMBL3393450
DrugBank
ZINCZINC000224867208
PDB chain4w8e 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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PDB4w8e 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.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		I30 A51 K53 E100 Y101 L102 L151 D162
Binding residue
(residue number reindexed from 1)		I22 A43 K45 E92 Y93 L94 L143 D154
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:4w8e, PDBe:4w8e, PDBj:4w8e
PDBsum4w8e
PubMed25353650
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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