Structure of PDB 2zdt Chain A Binding Site BS01

Receptor Information
>2zdt Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSV
GCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVE
NRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRIS
VDDALQHPYINVWYDPAEVEAPPPREHTIEEWKELIYKEVMN
Ligand information
Ligand ID46C
InChIInChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
InChIKeyITAZALHTZBIKDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC
OpenEye OEToolkits 1.5.0CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4
FormulaC26 H20 Cl N O4
Name4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
ChEMBLCHEMBL259554
DrugBank
ZINCZINC000029063068
PDB chain2zdt Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2zdt Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2)
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K68 I70 G71 V78 A91 E147 M149 D150 A151 N152 S193 V196 L206
Binding residue
(residue number reindexed from 1)		K24 I26 G27 V34 A47 E103 M105 D106 A107 N108 S149 V152 L162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.02,IC50=9.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T177
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:2zdt, PDBe:2zdt, PDBj:2zdt
PDBsum2zdt
PubMed18313930
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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