Structure of PDB 3g90 Chain X Binding Site BS01

Receptor Information
>3g90 Chain X (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSQGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCI
MGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRP
KYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDD
ALQHPYINVWYDPAEVEAPPPQIQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDJ72
InChIInChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
InChIKeyDXIHOIDYHQSQKJ-HMMYKYKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C(=NO)C(=O)N2Cc3cc(cc4c3OCOC4)F
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)/C(=N\O)/C(=O)N2Cc3cc(cc4c3OCOC4)F
CACTVS 3.341O/N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14
ACDLabs 10.04Fc1cc\2c(cc1)N(C(=O)C/2=N\O)Cc4cc(F)cc3c4OCOC3
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4ccc(F)cc14
FormulaC17 H12 F2 N2 O4
Name(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
ChEMBL
DrugBankDB08011
ZINCZINC000100036232
PDB chain3g90 Chain X Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g90 Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I70 V78 E147 M149 D150 A151 N152 V196 L206
Binding residue
(residue number reindexed from 1)		I25 V31 E100 M102 D103 A104 N105 V149 L159
Annotation score1
Binding affinityMOAD: Ki=0.44uM
PDBbind-CN: -logKd/Ki=6.36,Ki=0.44uM
Enzymatic activity
Catalytic site (original residue number in PDB) N194 D207
Catalytic site (residue number reindexed from 1) N147 D160
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:3g90, PDBe:3g90, PDBj:3g90
PDBsum3g90
PubMed19361991
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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