Structure of PDB 2b1p Chain A Binding Site BS01

Receptor Information
>2b1p Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKIL
FPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKL
FPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVW
YDPAEVEAPPPDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDAIZ
InChIInChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)
InChIKeyQHYSKDAWIUFROA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl
ACDLabs 10.04Clc1ccccc1Nc2ccc3c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c4
CACTVS 3.341CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O
FormulaC26 H26 Cl N5 O3
Name3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
ChEMBLCHEMBL1092764
DrugBank
ZINCZINC000016051799
PDB chain2b1p Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b1p Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A91 K93 L144 M146 M149 D150 A151 N152 Q155
Binding residue
(residue number reindexed from 1)		A44 K46 L97 M99 M102 D103 A104 N105 Q108
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 T164
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:2b1p, PDBe:2b1p, PDBj:2b1p
PDBsum2b1p
PubMed16140012
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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