Structure of PDB 2g01 Chain A Binding Site BS02

Receptor Information
>2g01 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLW
SVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTY
VENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKR
ISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKE
VMDLE
Ligand information
Ligand ID73Q
InChIInChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
InChIKeyAYKGPCNWPACUQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(n(n1)C)N(c3ccc(cc3C2=O)Cl)O
CACTVS 3.341Cn1nc(C)c2C(=O)c3cc(Cl)ccc3N(O)c12
ACDLabs 10.04Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C
FormulaC12 H10 Cl N3 O2
Name6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
ChEMBLCHEMBL207228
DrugBankDB07218
ZINCZINC000014959802
PDB chain2g01 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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PDB2g01 Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I32 A53 M108 M111 A113 N114 L168
Binding residue
(residue number reindexed from 1)		I23 A44 M99 M102 A104 N105 L159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.91,IC50=1.22uM
BindingDB: IC50=1220nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 T179
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:2g01, PDBe:2g01, PDBj:2g01
PDBsum2g01
PubMed16527482
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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