Structure of PDB 4dhf Chain A Binding Site BS01

Receptor Information
>4dhf Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSK
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGW
SVHAPSSRCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEA
NTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHP
WITANSSK
Ligand information
Ligand ID0K6
InChIInChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKeyCXCXNZWXDOVZBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C
OpenEye OEToolkits 1.7.6Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N
CACTVS 3.370CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
FormulaC23 H30 N8 O2
Name7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
ChEMBLCHEMBL2029903
DrugBank
ZINCZINC000084670590
PDB chain4dhf Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dhf Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 V147 A213 L215 G216 T217 L263
Binding residue
(residue number reindexed from 1)		R10 L12 G13 V20 A86 L88 G89 T90 L136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
BindingDB: IC50=28nM
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 T161
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:4dhf, PDBe:4dhf, PDBj:4dhf
PDBsum4dhf
PubMed22607669
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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