Structure of PDB 4whz Chain A Binding Site BS01

Receptor Information
>4whz Chain A (length=342) 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
VDDALQHPYINVWYDPAEVEAPPPREHTIEEWKELIYKEVMN
Ligand information
Ligand ID3NL
InChIInChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
InChIKeyIMARJVJNXLXPIX-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5)Cl
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)C5CCNC5)Cl
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[CH]5CCNC5
ACDLabs 12.01Clc1ccccc1NC(=O)Nc2cn(nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5
FormulaC24 H23 Cl N8 O2
Name3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
ChEMBL
DrugBank
ZINCZINC000219083663
PDB chain4whz 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

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PDB4whz Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		I70 A91 K93 I124 L144 M146 L148 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)		I26 A47 K49 I80 L100 M102 L104 M105 D106 A107 L162
Annotation score1
Binding affinityMOAD: ic50<1nM
PDBbind-CN: -logKd/Ki=9.00,IC50<1nM
BindingDB: IC50=<1.000000nM
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
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Biological Process
External links
PDB RCSB:4whz, PDBe:4whz, PDBj:4whz
PDBsum4whz
PubMed25393557
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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