Structure of PDB 2bfy Chain A Binding Site BS01

Receptor Information
>2bfy Chain A (length=271) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKFTIDDFDIVRPLGKGKFGNVYLAREKQNKFIMALKVLFKSQLEKEGVE
HQLRREIEIQSHLRHPNILRMYNYFHDRKRIYLMLEFAPRGELYKELQKH
GRFDEQRSATFMEELADALHYCHERKVIHRDIKPENLLMGYKGELKIADF
GWSVHAPSLRRRTMCGTLDYLPPEMIEGKTHDEKVDLWCAGVLCYEFLVG
MPPFDSPSHTETHRRIVNVDLKFPPFLSDGSKDLISKLLRYHPPQRLPLK
GVMEHPWVKANSRRVLPPVYQ
Ligand information
Ligand IDH1N
InChIInChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1
InChIKeySGZZQKMOFHIDKW-MCKMWFOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[S](=O)(=O)Nc1ccc2NC(=O)[CH](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5
OpenEye OEToolkits 1.5.0CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5
OpenEye OEToolkits 1.5.0CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)C(=Nc3ccc(cc3)CN4CCCCC4)c5ccccc5
CACTVS 3.341CC[S](=O)(=O)Nc1ccc2NC(=O)[C@@H](c2c1)C(=Nc3ccc(CN4CCCCC4)cc3)c5ccccc5
ACDLabs 10.04O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
FormulaC29 H32 N4 O3 S
NameN-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE;
HESPERADIN
ChEMBL
DrugBank
ZINCZINC000103544151
PDB chain2bfy Chain A Residue 1357 [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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PDB2bfy Mechanism of Aurora B Activation by Incenp and Inhibition by Hesperadin
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L99 G100 G102 K103 V107 A120 K122 L154 F172 A173 P174 R175 G176 E177 L223 A233
Binding residue
(residue number reindexed from 1)		L14 G15 G17 K18 V22 A35 K37 L69 F87 A88 P89 R90 G91 E92 L138 A148
Annotation score1
Binding affinityBindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D216 K218 E220 N221 D234 T252
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:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2bfy, PDBe:2bfy, PDBj:2bfy
PDBsum2bfy
PubMed15866179
UniProtQ6DE08|AUKBA_XENLA Aurora kinase B-A (Gene Name=aurkb-a)

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