Structure of PDB 2g01 Chain B Binding Site BS02

Receptor Information
>2g01 Chain B (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLS
RPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVM
ELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIV
VKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDL
WSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRT
YVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASK
RISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYK
EVMDLE
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 B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		A53 M108 L110 M111 D112 A113 V158 L168
Binding residue
(residue number reindexed from 1)		A45 M100 L102 M103 D104 A105 V150 L160
Annotation score1
Binding affinityBindingDB: IC50=1220nM
Enzymatic activity
Catalytic site (original residue number in PDB) N156 D169
Catalytic site (residue number reindexed from 1) N148 D161
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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