Structure of PDB 6ccf Chain B Binding Site BS01

Receptor Information
>6ccf Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNQYKLQSEIGKGAYGVVRLAYNESEDRHYAMKVLSKKKLLKERVYQE
IAILKKLDHVNVVKLIEVLDDPAEDNLYLVFDLLRKGPVMEVPCDKPFSE
EQARLYLRDVILGLEYLHCQKIVHRDIKPSNLLLGDDGHVKIADFGVSNQ
FEGNDAQLSSTAGTPAFMAPEAISDSGQSFSGKALDVWATGVTLYCFVYG
KCPFIDDFILALHRKIKNEPVVFPEEPEISEELKDLILKMLDKNPETRIG
VPDIKLHPWVTK
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 chain6ccf Chain B Residue 501 [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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PDB6ccf Crystal Structure of the Human CAMKK1A in complex with Hesperadin
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I134 V142 A155 K157 F230 L232 L233 L282 D293
Binding residue
(residue number reindexed from 1)		I12 V20 A33 K35 F81 L83 L84 L133 D144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D293 T313
Catalytic site (residue number reindexed from 1) D126 K128 N131 D144 T164
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent 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:6ccf, PDBe:6ccf, PDBj:6ccf
PDBsum6ccf
PubMed
UniProtQ8N5S9|KKCC1_HUMAN Calcium/calmodulin-dependent protein kinase kinase 1 (Gene Name=CAMKK1)

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