Structure of PDB 7ksi Chain A Binding Site BS01
Receptor Information
>7ksi Chain A (length=346) Species:
9606
(Homo sapiens) [
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DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSV
GCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVE
NRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRIS
VDDALQHPYINVWYDPAEVEAPPPQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID
X3S
InChI
InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28)
InChIKey
JRCVTCDIBTUNEL-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7
Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F
ACDLabs 12.01
c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F
Formula
C19 H17 Cl F N5 O3 S
Name
4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
ChEMBL
CHEMBL4784092
DrugBank
ZINC
PDB chain
7ksi Chain A Residue 1101 [
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Receptor-Ligand Complex Structure
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PDB
7ksi
Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors.
Resolution
1.726 Å
Binding residue
(original residue number in PDB)
I70 A91 K93 I124 L144 M146 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)
I26 A47 K49 I80 L100 M102 M105 D106 A107 L162
Annotation score
1
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:0004674
protein serine/threonine kinase activity
GO:0004705
JUN kinase activity
GO:0004707
MAP kinase activity
GO:0004708
MAP kinase kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0106310
protein serine kinase activity
Biological Process
GO:0000165
MAPK cascade
GO:0006468
protein phosphorylation
GO:0007165
signal transduction
GO:0007254
JNK cascade
GO:0009416
response to light stimulus
GO:0016310
phosphorylation
GO:0033554
cellular response to stress
GO:0038095
Fc-epsilon receptor signaling pathway
GO:0042752
regulation of circadian rhythm
GO:0048511
rhythmic process
GO:0090398
cellular senescence
Cellular Component
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0016020
membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:7ksi
,
PDBe:7ksi
,
PDBj:7ksi
PDBsum
7ksi
PubMed
33488960
UniProt
P53779
|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)
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