Structure of PDB 3kvx Chain A Binding Site BS01

Receptor Information
>3kvx Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMV
RHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGL
TFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHP
YINVWYDPAEEREHTIEEWKELIYKEVMNS
Ligand information
Ligand IDFMY
InChIInChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)
InChIKeyAHMHIFXJPSHHPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1/N=C\2/NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6
CACTVS 3.352Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6
OpenEye OEToolkits 1.7.0c1cc(ccc1N=C2NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6
FormulaC26 H27 F N8 O2
NameN-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline
ChEMBLCHEMBL585951
DrugBank
ZINCZINC000044460355
PDB chain3kvx Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kvx Synthesis, Biological Evaluation, X-ray Structure, and Pharmacokinetics of Aminopyrimidine c-jun-N-terminal Kinase (JNK) Inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I70 G73 A74 Q75 V78 A91 K93 M146 E147 L148 M149 N152 S193 V196 L206
Binding residue
(residue number reindexed from 1)		I25 G28 A29 Q30 V33 A46 K48 M101 E102 L103 M104 N107 S148 V151 L161
Annotation score1
Binding affinityMOAD: ic50=0.148uM
PDBbind-CN: -logKd/Ki=6.83,IC50=0.148uM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T169
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
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Biological Process
External links
PDB RCSB:3kvx, PDBe:3kvx, PDBj:3kvx
PDBsum3kvx
PubMed19947601
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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