Structure of PDB 4yzn Chain A Binding Site BS01

Receptor Information
>4yzn Chain A (length=269) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTLADNEIEYEKQIGKGGFGLVHKGRLVKDKSVVAIKSLILETEMIEKFQ
EFQREVFIMSNLNHPNIVKLYGLMHNPPRMVMELVPCGDLYHRLLDKAHP
IKWSVKLRLMLDIALGIEYMQNQNPPIVHRDLRSPNILLQSLDENAPVCA
KVADFGLSQQSVHSVSGLLGNFQWMAPETIGAEEESYTEKADTYSFAMIL
YTILTGEGPFDEYSYGKIKFINMIREEGLRPTIPEDCPPRLRNVIELCWS
GDPKKRPHFSYIVKELSEL
Ligand information
Ligand ID4K5
InChIInChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
InChIKeyFKNAWDCGDQUZRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4
ACDLabs 12.01c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
CACTVS 3.385COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4
FormulaC20 H21 F4 N5 O3
Name(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
ChEMBLCHEMBL2178135
DrugBank
ZINCZINC000095579696
PDB chain4yzn Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yzn Structural Characterization of LRRK2 Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I1032 V1108 P1109 G1111 L1161
Binding residue
(residue number reindexed from 1)		I14 V85 P86 G88 L138
Annotation score1
Binding affinityMOAD: ic50=15.4uM
PDBbind-CN: -logKd/Ki=4.81,IC50=15.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1154 R1156 P1158 N1159 D1177 N1194
Catalytic site (residue number reindexed from 1) D131 R133 P135 N136 D154 N171
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4yzn, PDBe:4yzn, PDBj:4yzn
PDBsum4yzn
PubMed25897865
UniProtQ6XHB2|ROCO4_DICDI Probable serine/threonine-protein kinase roco4 (Gene Name=roco4)

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