Structure of PDB 6sp9 Chain A Binding Site BS01

Receptor Information

>6sp9 Chain A (length=348) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKK
LSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYL
VTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPS
NLAVNEDSELKILDFGARHTYVATRWYRAPEIMLNWMHYNQTVDIWSVGC
IMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQS
LAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQY
HDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEME

Ligand information

Ligand ID

SB4

InChI

InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)

InChIKey

VSPFURGQAYMVAN-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F
ACDLabs 10.04	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4

Formula

C18 H19 F N6

Name

4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE;
SB220025

PDB chain

6sp9 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	6sp9 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	1.22 Å
Binding residue (original residue number in PDB)	V38 A51 K53 L104 V105 T106 M109 L167
Binding residue (residue number reindexed from 1)	V34 A47 K49 L100 V101 T102 M105 L163
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	D150 K152 N155 D168 T185
Catalytic site (residue number reindexed from 1)	D146 K148 N151 D164 T174
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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External links

PDB	RCSB:6sp9, PDBe:6sp9, PDBj:6sp9
PDBsum	6sp9
PubMed	32543856
UniProt	P47811\|MK14_MOUSE Mitogen-activated protein kinase 14 (Gene Name=Mapk14)

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