Structure of PDB 1pmv Chain A Binding Site BS01

Receptor Information
>1pmv Chain A (length=347) 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
VDDALQHPYINVWYDPAEVEAPPPQQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID537
InChIInChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKeyACPOUJIDANTYHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1c2ccccc2c3n[nH]c4cccc1c34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
ACDLabs 10.04O=C4c1cccc2c1c(nn2)c3ccccc34
FormulaC14 H8 N2 O
Name2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
ChEMBLCHEMBL7064
DrugBankDB01782
ZINCZINC000096298875
PDB chain1pmv Chain A Residue 501 [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]
PDB1pmv The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I70 A91 M146 L148 M149 D150 A151 V196 L206
Binding residue
(residue number reindexed from 1)		I26 A47 M102 L104 M105 D106 A107 V152 L162
Annotation score1
Binding affinityMOAD: ic50=150nM
PDBbind-CN: -logKd/Ki=6.82,IC50=150nM
BindingDB: IC50=190nM,Kd=22nM
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:1pmv, PDBe:1pmv, PDBj:1pmv
PDBsum1pmv
PubMed12954329
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

[Back to BioLiP]