Structure of PDB 4af3 Chain A Binding Site BS01

Receptor Information
>4af3 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVE
HQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKS
CTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADF
GLDYLPPEMIEGRMHNEKVDLWCIGVLCYELLVGNPPFESASHNETYRRI
VKVDLKFPASVPTGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVL
PPS
Ligand information
Ligand IDVX6
InChIInChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyGCIKSSRWRFVXBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
CACTVS 3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
OpenEye OEToolkits 1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
FormulaC23 H28 N8 O S
NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
ChEMBLCHEMBL572878
DrugBank
ZINCZINC000003820040
PDB chain4af3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4af3 Crystal Structure of Human Aurora B in Complex with Incenp and Vx-680.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L83 F88 V91 A104 K106 E155 Y156 A157 P158 G160 L207
Binding residue
(residue number reindexed from 1)		L14 F19 V22 A35 K37 E86 Y87 A88 P89 G91 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: Ki=18nM,IC50=30nM,Kd=7.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D200 K202 E204 N205 D218
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149
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
View graph for
Biological Process
External links
PDB RCSB:4af3, PDBe:4af3, PDBj:4af3
PDBsum4af3
PubMed22920039
UniProtQ96GD4|AURKB_HUMAN Aurora kinase B (Gene Name=AURKB)

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