Structure of PDB 4z9l Chain A Binding Site BS02

Receptor Information
>4z9l Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLSFMMVTRYYRAPEVILGMGYKENVDIWSVGCIMG
EMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKY
AGLTFPKLFPDSLFDSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQH
PYINVWYDPAEVEAPPPHTIEEWKELIYKEVMN
Ligand information
Ligand ID880
InChIInChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
InChIKeyUQFRSHRWRKYNDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5
ACDLabs 10.04Clc5ccc(c1nc(n(c1c2nc(ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl
CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5
FormulaC27 H34 Cl2 N6
NameCYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
ChEMBLCHEMBL437747
DrugBankDB02388
ZINCZINC000012501995
PDB chain4z9l Chain A Residue 502 [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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PDB4z9l The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 I92 K93 I124 L144 M146 M149 A151 Q155 S193 N194 L206
Binding residue
(residue number reindexed from 1)		I26 V34 A47 I48 K49 I80 L100 M102 M105 A107 Q111 S149 N150 L162
Annotation score1
Binding affinityMOAD: ic50=1.6nM
PDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
BindingDB: IC50=1.6nM
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 T172
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
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Biological Process
External links
PDB RCSB:4z9l, PDBe:4z9l, PDBj:4z9l
PDBsum4z9l
PubMed12954329
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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