Structure of PDB 8psr Chain A Binding Site BS02

Receptor Information

>8psr Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVR
VAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKD
VYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDL
KPSNLLLNTTCDLKICDFGLARVADPDGFLTEYVATRWYRAPEIMLNSKG
YTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNC
IINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEV
EQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARF
QPGY

Ligand information

Ligand ID

ANP

InChI

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

8psr 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	8psr Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
Resolution	1.85 Å
Binding residue (original residue number in PDB)	G34 A35 Y36 G37 V39 A52 K54 Q105 M108 D111 K151 S153 L156 D167
Binding residue (residue number reindexed from 1)	G34 A35 Y36 G37 V39 A52 K54 Q105 M108 D111 K151 S153 L156 D167
Annotation score	3

Gene Ontology

	Molecular Function
GO:0001784	phosphotyrosine residue binding
GO:0003677	DNA binding
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:0008353	RNA polymerase II CTD heptapeptide repeat kinase activity
GO:0016301	kinase activity
GO:0019902	phosphatase binding
GO:0042802	identical protein binding
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000165	MAPK cascade
GO:0006357	regulation of 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:0007268	chemical synaptic transmission
GO:0007507	heart development
GO:0007611	learning or memory
GO:0008286	insulin receptor signaling pathway
GO:0009887	animal organ morphogenesis
GO:0010759	positive regulation of macrophage chemotaxis
GO:0010800	positive regulation of peptidyl-threonine phosphorylation
GO:0014032	neural crest cell development
GO:0014044	Schwann cell development
GO:0016310	phosphorylation
GO:0018105	peptidyl-serine phosphorylation
GO:0018107	peptidyl-threonine phosphorylation
GO:0019858	cytosine metabolic process
GO:0030278	regulation of ossification
GO:0030521	androgen receptor signaling pathway
GO:0030641	regulation of cellular pH
GO:0030878	thyroid gland development
GO:0031647	regulation of protein stability
GO:0031663	lipopolysaccharide-mediated signaling pathway
GO:0032206	positive regulation of telomere maintenance
GO:0032496	response to lipopolysaccharide
GO:0032872	regulation of stress-activated MAPK cascade
GO:0033554	cellular response to stress
GO:0033598	mammary gland epithelial cell proliferation
GO:0034198	cellular response to amino acid starvation
GO:0035094	response to nicotine
GO:0035556	intracellular signal transduction
GO:0038127	ERBB signaling pathway
GO:0038133	ERBB2-ERBB3 signaling pathway
GO:0042473	outer ear morphogenesis
GO:0042552	myelination
GO:0043330	response to exogenous dsRNA
GO:0043401	steroid hormone receptor signaling pathway
GO:0045542	positive regulation of cholesterol biosynthetic process
GO:0045596	negative regulation of cell differentiation
GO:0048009	insulin-like growth factor receptor signaling pathway
GO:0048538	thymus development
GO:0050847	progesterone receptor signaling pathway
GO:0050852	T cell receptor signaling pathway
GO:0050853	B cell receptor signaling pathway
GO:0051403	stress-activated MAPK cascade
GO:0051493	regulation of cytoskeleton organization
GO:0060020	Bergmann glial cell differentiation
GO:0060291	long-term synaptic potentiation
GO:0060324	face development
GO:0060425	lung morphogenesis
GO:0060440	trachea formation
GO:0060716	labyrinthine layer blood vessel development
GO:0061308	cardiac neural crest cell development involved in heart development
GO:0070371	ERK1 and ERK2 cascade
GO:0070849	response to epidermal growth factor
GO:0071356	cellular response to tumor necrosis factor
GO:0072584	caveolin-mediated endocytosis
GO:0090170	regulation of Golgi inheritance
GO:0120041	positive regulation of macrophage proliferation
GO:2000641	regulation of early endosome to late endosome transport

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005769	early endosome
GO:0005770	late endosome
GO:0005788	endoplasmic reticulum lumen
GO:0005794	Golgi apparatus
GO:0005813	centrosome
GO:0005819	spindle
GO:0005829	cytosol
GO:0005856	cytoskeleton
GO:0005886	plasma membrane
GO:0005901	caveola
GO:0005925	focal adhesion
GO:0016020	membrane
GO:0031143	pseudopodium
GO:0035578	azurophil granule lumen
GO:0045202	synapse
GO:0070161	anchoring junction
GO:0072686	mitotic spindle
GO:1904813	ficolin-1-rich granule lumen

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Cellular Component

External links

PDB	RCSB:8psr, PDBe:8psr, PDBj:8psr
PDBsum	8psr
PubMed
UniProt	P28482\|MK01_HUMAN Mitogen-activated protein kinase 1 (Gene Name=MAPK1)

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