Structure of PDB 5r9j Chain A Binding Site BS01
Receptor Information
>5r9j Chain A (length=344) Species:
10090
(Mus musculus) [
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKL
SRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLV
THLMGADLNNIVQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLA
VNEDCELKILDFGLAHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWS
VGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNY
IQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYF
AQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
Ligand information
Ligand ID
LXS
InChI
InChI=1S/C15H16N2O4/c1-2-16-10(18)7-17(15(16)20)11-12(19)14-9-6-4-3-5-8(9)13(11)21-14/h3-6,11-14,19H,2,7H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKey
GHZIAZMBFWRVPL-XDQVBPFNSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
CCN1C(=O)CN(C1=O)[C@@H]2[C@@H]3c4ccccc4[C@H]([C@H]2O)O3
CACTVS 3.385
CCN1C(=O)CN([C@H]2[C@H](O)[C@@H]3O[C@H]2c4ccccc34)C1=O
OpenEye OEToolkits 2.0.6
CCN1C(=O)CN(C1=O)C2C3c4ccccc4C(C2O)O3
CACTVS 3.385
CCN1C(=O)CN([CH]2[CH](O)[CH]3O[CH]2c4ccccc34)C1=O
Formula
C15 H16 N2 O4
Name
3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain
5r9j Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
5r9j
Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
Resolution
1.52 Å
Binding residue
(original residue number in PDB)
A51 K53 I84 L104 T106 M109 D168
Binding residue
(residue number reindexed from 1)
A46 K48 I79 L99 T101 M104 D161
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D150 K152 N155 D168 T185
Catalytic site (residue number reindexed from 1)
D143 K145 N148 D161 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:0004707
MAP 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: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:0006974
DNA damage response
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: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: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: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:0051403
stress-activated MAPK cascade
GO:0060045
positive regulation of cardiac muscle cell proliferation
GO:0060348
bone development
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: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:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005829
cytosol
GO:0016607
nuclear speck
GO:0098978
glutamatergic synapse
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5r9j
,
PDBe:5r9j
,
PDBj:5r9j
PDBsum
5r9j
PubMed
32543856
UniProt
P47811
|MK14_MOUSE Mitogen-activated protein kinase 14 (Gene Name=Mapk14)
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