Structure of PDB 3r21 Chain A Binding Site BS01

Receptor Information
>3r21 Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSSK
Ligand information
Ligand IDD36
InChIInChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
InChIKeySZKRTTIHILIRKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
OpenEye OEToolkits 1.7.0CS(=O)(=O)N(CCN)c1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
ACDLabs 12.01O=S(=O)(N(c1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)C
FormulaC20 H28 N8 O2 S
NameN-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
ChEMBLCHEMBL1825101
DrugBank
ZINCZINC000072182498
PDB chain3r21 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3r21 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 V147 A160 Y212 A213 G216 T217 R220 L263
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A34 Y86 A87 G90 T91 R94 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,IC50=0.18uM
BindingDB: IC50=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T157
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:3r21, PDBe:3r21, PDBj:3r21
PDBsum3r21
PubMed21798738
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]