Structure of PDB 5r92 Chain A Binding Site BS01

Receptor Information

>5r92 Chain A (length=345) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKL
SRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLV
THLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSN
LAVNEDCELKILDFGLHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIW
SVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARN
YIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAY
FAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP

Ligand information

Ligand ID

SO7

InChI

InChI=1S/C14H18N2O4/c1-15(20-3)14(18)10-8-13(17)16(9-10)11-4-6-12(19-2)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1

InChIKey

VWFLYBRQMJSRBM-JTQLQIEISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C(=O)C1CC(=O)N(C1)c2ccc(cc2)OC)OC
CACTVS 3.385	CON(C)C(=O)[C@@H]1CN(C(=O)C1)c2ccc(OC)cc2
OpenEye OEToolkits 2.0.6	CN(C(=O)[C@H]1CC(=O)N(C1)c2ccc(cc2)OC)OC
CACTVS 3.385	CON(C)C(=O)[CH]1CN(C(=O)C1)c2ccc(OC)cc2

Formula

C14 H18 N2 O4

Name

(3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide

PDB chain

5r92 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5r92 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	1.66 Å
Binding residue (original residue number in PDB)	A51 T106 M109
Binding residue (residue number reindexed from 1)	A46 T101 M104
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	D150 K152 N155 D168 T185
Catalytic site (residue number reindexed from 1)	D145 K147 N150 D163 T178
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

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Cellular Component

External links

PDB	RCSB:5r92, PDBe:5r92, PDBj:5r92
PDBsum	5r92
PubMed	32543856
UniProt	P47811\|MK14_MOUSE Mitogen-activated protein kinase 14 (Gene Name=Mapk14)

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