Structure of PDB 3coh Chain A Binding Site BS01

Receptor Information
>3coh Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKGKFGNVYLAREKNSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDSTRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKKVIHRDIKPENLLLGSAGELKIADLCG
TLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQDTYKRI
SRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
Ligand information
Ligand ID83H
InChIInChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
InChIKeyAOMMPEGZDRAGRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
ACDLabs 10.04O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC
OpenEye OEToolkits 1.5.0CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C
FormulaC21 H24 N4 O
Name8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one;
8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
ChEMBLCHEMBL223147
DrugBankDB07266
ZINCZINC000040584963
PDB chain3coh 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

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PDB3coh A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L139 V147 A160 L194 Y212 A213 P214 G216 L263
Binding residue
(residue number reindexed from 1)		L12 V20 A33 L67 Y85 A86 P87 G89 L136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T151
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3coh, PDBe:3coh, PDBj:3coh
PDBsum3coh
PubMed18630890
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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