Structure of PDB 7z9t Chain BBB Binding Site BS02

Receptor Information

>7z9t Chain BBB (length=350) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVK
KLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVY
LVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKP
SNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQT
VDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSE
SARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQAL
AHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL

Ligand information

Ligand ID

ATP

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

ZKHQWZAMYRWXGA-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C10 H16 N5 O13 P3

Name

ADENOSINE-5'-TRIPHOSPHATE

PDB chain

7z9t Chain BBB Residue 402 [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	7z9t Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	Q60 H64
Binding residue (residue number reindexed from 1)	Q57 H61
Annotation score	5

Enzymatic activity

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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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:7z9t, PDBe:7z9t, PDBj:7z9t
PDBsum	7z9t
PubMed	37308482
UniProt	P47811\|MK14_MOUSE Mitogen-activated protein kinase 14 (Gene Name=Mapk14)

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