Structure of PDB 2zdu Chain A Binding Site BS01

Receptor Information
>2zdu Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVR
HKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLT
FPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPY
INVWYDPAEVEAREHTIEEWKELIYKEVMN
Ligand information
Ligand ID446
InChIInChI=1S/C28H23BrN2O6/c1-37-28(36)26-25(18-5-3-2-4-6-18)22-15-19(29)9-12-21(22)27(35)31(26)16-17-7-10-20(11-8-17)30-23(32)13-14-24(33)34/h2-12,15H,13-14,16H2,1H3,(H,30,32)(H,33,34)
InChIKeyUJOQZQKRUNERFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)NC(=O)CCC(=O)O)Br)c4ccccc4
ACDLabs 10.04O=C(O)CCC(=O)Nc1ccc(cc1)CN3C(=C(c2c(ccc(Br)c2)C3=O)c4ccccc4)C(=O)OC
CACTVS 3.341COC(=O)C1=C(c2ccccc2)c3cc(Br)ccc3C(=O)N1Cc4ccc(NC(=O)CCC(O)=O)cc4
FormulaC28 H23 Br N2 O6
Name4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
ChEMBLCHEMBL261014
DrugBank
ZINCZINC000029061673
PDB chain2zdu 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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PDB2zdu Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1)
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K68 I70 G71 A91 M146 E147 M149 D150 A151 N152 S193 V196 L206
Binding residue
(residue number reindexed from 1)		K23 I25 G26 A46 M101 E102 M104 D105 A106 N107 S148 V151 L161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T168
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:2zdu, PDBe:2zdu, PDBj:2zdu
PDBsum2zdu
PubMed18313304
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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