Structure of PDB 3fi3 Chain A Binding Site BS01

Receptor Information
>3fi3 Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGIVCAAYDAVLDRNVAIKKLSRPF
QNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELM
DANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKS
DCTLKILDFGLARVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKI
LFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPK
LFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINV
WYPPQIYDKQLDEREHTIEEWKELIYKEVMNS
Ligand information
Ligand IDJK2
InChIInChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)
InChIKeyGYQLVKWGHKBDMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F
CACTVS 3.341COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
FormulaC29 H25 F N4 O4
Name3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
ChEMBLCHEMBL1233748
DrugBank
ZINCZINC000039232571
PDB chain3fi3 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fi3 Structure-activity relationships and X-ray structures describing the selectivity of aminopyrazole inhibitors for c-Jun N-terminal kinase 3 (JNK3) over p38.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I70 A91 K93 I124 M146 L148 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)		I26 A42 K44 I75 M97 L99 M100 D101 A102 L157
Annotation score1
Binding affinityMOAD: ic50=12nM
PDBbind-CN: -logKd/Ki=7.92,IC50=12nM
BindingDB: IC50=9.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D140 K142 N145 D158 T165
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fi3, PDBe:3fi3, PDBj:3fi3
PDBsum3fi3
PubMed19261605
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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