Structure of PDB 2waj Chain A Binding Site BS01

Receptor Information
>2waj Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLARTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVG
CIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN
RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISV
DDALQHPYINVWYDPAEVEAPPPQDKQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDSNB
InChIInChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChIKeyIKGXHBGCVQTQBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc3cccc(C1=NCCc2cc(OC)c(Cl)cc12)c3
OpenEye OEToolkits 1.6.1COc1cc2c(cc1Cl)C(=NCC2)c3cccc(c3)Br
CACTVS 3.352COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl
FormulaC16 H13 Br Cl N O
Name1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE
ChEMBLCHEMBL1083185
DrugBankDB08555
ZINC
PDB chain2waj Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2waj 1-Aryl-3,4-Dihydroisoquinoline Inhibitors of Jnk3.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A91 K93 I124 L144 M146 M149 L206
Binding residue
(residue number reindexed from 1)		A44 K46 I77 L97 M99 M102 L159
Annotation score1
Binding affinityMOAD: ic50=0.398uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.398uM
BindingDB: IC50=398.11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 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

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Molecular Function
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Biological Process
External links
PDB RCSB:2waj, PDBe:2waj, PDBj:2waj
PDBsum2waj
PubMed19303774
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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