Structure of PDB 4y46 Chain A Binding Site BS01

Receptor Information
>4y46 Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTASFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRN
YVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAK
RISVDDALQHPYINVWYDQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID4F2
InChIInChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17-
InChIKeyQJPUIIKZKMYPSK-QAQDUYKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4
CACTVS 3.385CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2
CACTVS 3.385CC(C)NC(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2
ACDLabs 12.01C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O
FormulaC22 H32 N6 O2
Name1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
ChEMBLCHEMBL3577877
DrugBank
ZINC
PDB chain4y46 Chain A 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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PDB4y46 Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) Inhibitors.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		I70 A91 M146 M149 A151 Q155 L206
Binding residue
(residue number reindexed from 1)		I26 A47 M102 M105 A107 Q111 L162
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T180
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4y46, PDBe:4y46, PDBj:4y46
PDBsum4y46
PubMed25893042
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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