Structure of PDB 3g9n Chain A Binding Site BS01

Receptor Information
>3g9n Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVG
CIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN
RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISV
DDALQHPYINVWYDPAEVEAPPPKQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDJ88
InChIInChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
InChIKeySZYREAUDQRVVLV-DAFNUICNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
ACDLabs 10.04O=C3C(=N\O)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F
FormulaC23 H17 F N2 O4
Name(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
ChEMBLCHEMBL549385
DrugBankDB08015
ZINCZINC000039262491
PDB chain3g9n Chain A Residue 359 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3g9n Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q31 V34 A47 M102 L104 M105 D106 A107 N108 Q111 V152 L162
Binding residue
(residue number reindexed from 1)		Q30 V33 A46 M101 L103 M104 D105 A106 N107 Q110 V151 L161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
BindingDB: Ki=1800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D145 K147 N150 D163 T182
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T176
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:3g9n, PDBe:3g9n, PDBj:3g9n
PDBsum3g9n
PubMed19361991
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

[Back to BioLiP]