Structure of PDB 8psw Chain A Binding Site BS01

Receptor Information

>8psw Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFE
HQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMET
DLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTT
CDLKICDFGLARVADPYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAE
MLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHK
NKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPS
DEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY

Ligand information

Ligand ID

AN2

InChI

InChI=1S/C10H16N6O9P2/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

FQMDCEJHLOLKLI-KQYNXXCUSA-N

SMILES

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

Formula

C10 H16 N6 O9 P2

Name

AMP PHOSPHORAMIDATE

PDB chain

8psw 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	8psw Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
Resolution	2.0 Å
Binding residue (original residue number in PDB)	I31 V39 A52 K54 M108 L156 D167
Binding residue (residue number reindexed from 1)	I21 V29 A42 K44 M98 L146 D157
Annotation score	4

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

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