Structure of PDB 4kiq Chain C Binding Site BS01
Receptor Information
>4kiq Chain C (length=338) Species:
9606
(Homo sapiens) [
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVK
KLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVY
LVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKP
SNLAVNEDCELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMA
ELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQ
MPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDP
DDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
Ligand information
Ligand ID
1RA
InChI
InChI=1S/C23H23N3O4/c1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28)
InChIKey
SNCXIBOVAVIFGA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
CCOC(=O)n1ccc2ccc(cc12)C(=O)Nc3cc(ccc3C)C(=O)NC4CC4
ACDLabs 12.01
O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3ccc4c(c3)n(cc4)C(=O)OCC
OpenEye OEToolkits 1.7.6
CCOC(=O)n1ccc2c1cc(cc2)C(=O)Nc3cc(ccc3C)C(=O)NC4CC4
Formula
C23 H23 N3 O4
Name
ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate
ChEMBL
CHEMBL2402005
DrugBank
ZINC
ZINC000095921256
PDB chain
4kiq Chain C Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
4kiq
The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
V30 S32 G33 A51 K53 E71 I84 T106 L108 L167 D168 F169
Binding residue
(residue number reindexed from 1)
V27 S29 G30 A48 K50 E68 I81 T103 L105 L164 D165 F166
Annotation score
1
Binding affinity
MOAD
: ic50=23nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D150 K152 N155 D168 T185
Catalytic site (residue number reindexed from 1)
D147 K149 N152 D165 T171
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:0004707
MAP kinase activity
GO:0004708
MAP kinase kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016301
kinase activity
GO:0019899
enzyme binding
GO:0019903
protein phosphatase binding
GO:0048273
mitogen-activated protein kinase p38 binding
GO:0051525
NFAT protein binding
GO:0106310
protein serine kinase activity
Biological Process
GO:0000077
DNA damage checkpoint signaling
GO:0000165
MAPK cascade
GO:0000902
cell morphogenesis
GO:0001502
cartilage condensation
GO:0001525
angiogenesis
GO:0001649
osteoblast differentiation
GO:0001890
placenta development
GO:0002021
response to dietary excess
GO:0002062
chondrocyte differentiation
GO:0002862
negative regulation of inflammatory response to antigenic stimulus
GO:0006006
glucose metabolic process
GO:0006355
regulation of DNA-templated transcription
GO:0006357
regulation of transcription by RNA polymerase II
GO:0006366
transcription by RNA polymerase II
GO:0006468
protein phosphorylation
GO:0006915
apoptotic process
GO:0006935
chemotaxis
GO:0006974
DNA damage response
GO:0007165
signal transduction
GO:0007166
cell surface receptor signaling pathway
GO:0007178
cell surface receptor protein serine/threonine kinase signaling pathway
GO:0007519
skeletal muscle tissue development
GO:0010628
positive regulation of gene expression
GO:0010831
positive regulation of myotube differentiation
GO:0016310
phosphorylation
GO:0018105
peptidyl-serine phosphorylation
GO:0019395
fatty acid oxidation
GO:0030168
platelet activation
GO:0030278
regulation of ossification
GO:0030316
osteoclast differentiation
GO:0031098
stress-activated protein kinase signaling cascade
GO:0031281
positive regulation of cyclase activity
GO:0031663
lipopolysaccharide-mediated signaling pathway
GO:0032495
response to muramyl dipeptide
GO:0032496
response to lipopolysaccharide
GO:0032735
positive regulation of interleukin-12 production
GO:0032868
response to insulin
GO:0033554
cellular response to stress
GO:0035331
negative regulation of hippo signaling
GO:0035556
intracellular signal transduction
GO:0035924
cellular response to vascular endothelial growth factor stimulus
GO:0035994
response to muscle stretch
GO:0038066
p38MAPK cascade
GO:0042307
positive regulation of protein import into nucleus
GO:0042770
signal transduction in response to DNA damage
GO:0043536
positive regulation of blood vessel endothelial cell migration
GO:0045648
positive regulation of erythrocyte differentiation
GO:0045663
positive regulation of myoblast differentiation
GO:0045944
positive regulation of transcription by RNA polymerase II
GO:0046323
D-glucose import
GO:0046326
positive regulation of D-glucose import
GO:0048010
vascular endothelial growth factor receptor signaling pathway
GO:0048863
stem cell differentiation
GO:0051146
striated muscle cell differentiation
GO:0051149
positive regulation of muscle cell differentiation
GO:0051403
stress-activated MAPK cascade
GO:0060045
positive regulation of cardiac muscle cell proliferation
GO:0060348
bone development
GO:0070935
3'-UTR-mediated mRNA stabilization
GO:0071222
cellular response to lipopolysaccharide
GO:0071223
cellular response to lipoteichoic acid
GO:0071356
cellular response to tumor necrosis factor
GO:0071479
cellular response to ionizing radiation
GO:0071493
cellular response to UV-B
GO:0090090
negative regulation of canonical Wnt signaling pathway
GO:0090336
positive regulation of brown fat cell differentiation
GO:0090398
cellular senescence
GO:0090400
stress-induced premature senescence
GO:0098586
cellular response to virus
GO:0099179
regulation of synaptic membrane adhesion
GO:1900015
regulation of cytokine production involved in inflammatory response
GO:1901741
positive regulation of myoblast fusion
GO:2000379
positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0000922
spindle pole
GO:0005576
extracellular region
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005829
cytosol
GO:0016607
nuclear speck
GO:0034774
secretory granule lumen
GO:0098978
glutamatergic synapse
GO:1904813
ficolin-1-rich granule lumen
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4kiq
,
PDBe:4kiq
,
PDBj:4kiq
PDBsum
4kiq
PubMed
23746475
UniProt
Q16539
|MK14_HUMAN Mitogen-activated protein kinase 14 (Gene Name=MAPK14)
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