Structure of PDB 3r22 Chain A Binding Site BS01

Receptor Information
>3r22 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTY
QETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWIT
ANSSK
Ligand information
Ligand IDD37
InChIInChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
InChIKeyPARUULGUCQEWNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
OpenEye OEToolkits 1.7.0CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
ACDLabs 12.01O=S(=O)(Nc1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)C
FormulaC18 H23 N7 O2 S
NameN-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
ChEMBLCHEMBL1825096
DrugBank
ZINCZINC000072182216
PDB chain3r22 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r22 Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I).
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L139 G140 K141 V147 L194 Y212 A213 G216 T217 R220 L263
Binding residue
(residue number reindexed from 1)		L14 G15 K16 V22 L69 Y87 A88 G91 T92 R95 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,IC50=17nM
BindingDB: IC50=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T158
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:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3r22, PDBe:3r22, PDBj:3r22
PDBsum3r22
PubMed21798738
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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