Structure of PDB 2j4z Chain A Binding Site BS01

Receptor Information
>2j4z Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLR
EVLEHPWITANSS
Ligand information
Ligand ID626
InChIInChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChIKeyTYYNSDQVFIOSFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
ACDLabs 10.04O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5
FormulaC23 H24 N6 O2 S
Name4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
ChEMBL
DrugBankDB07186
ZINCZINC000016052328
PDB chain2j4z Chain A Residue 1389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2j4z 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A160 Y212 A213 P214 G216 R220 E260 L263 A273 H280
Binding residue
(residue number reindexed from 1)		A35 Y87 A88 P89 G91 R95 E135 L138 A148 H155
Annotation score1
Binding affinityMOAD: ic50=65nM
PDBbind-CN: -logKd/Ki=7.19,IC50=65nM
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 T167
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2j4z, PDBe:2j4z, PDBj:2j4z
PDBsum2j4z
PubMed17125279
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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