Structure of PDB 1uki Chain A Binding Site BS02

Receptor Information
>1uki Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLS
RPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVM
ELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIV
VKSDCTLKILDFGLARTRYYRAPEVILGMGYKENVDIWSVGCIMGEMIKG
GVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSF
EKLFPDVLFPNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYD
PSEAEAPPPKIHTIEEWKELIYKEVMDL
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 chain1uki Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uki Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V40 A53 M108 E109 L110 M111 A113 V158 L168
Binding residue
(residue number reindexed from 1)		V32 A45 M100 E101 L102 M103 A105 V150 L160
Annotation score1
Binding affinityBindingDB: Kd=100nM,IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D143 K145 N148 D161 T167
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:1uki, PDBe:1uki, PDBj:1uki
PDBsum1uki
PubMed15141161
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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