Structure of PDB 1gol Chain A Binding Site BS02

Receptor Information

>1gol Chain A (length=357) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AAAAAAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAI
RKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYI
VQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPS
NLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSK
GYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLN
CIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIE
VEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETAR
FQPGYRS

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

1gol Chain A Residue 581 [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	1gol Mutation of position 52 in ERK2 creates a nonproductive binding mode for adenosine 5'-triphosphate.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	V37 A50 D104 M106 D109 K112
Binding residue (residue number reindexed from 1)	V36 A49 D103 M105 D108 K111
Annotation score	5

Enzymatic activity

Catalytic site (original residue number in PDB)	D147 K149 N152 D165 T188
Catalytic site (residue number reindexed from 1)	D146 K148 N151 D164 T187
Enzyme Commision number	2.7.11.24: mitogen-activated protein kinase.

Gene Ontology

	Molecular Function
GO:0001784	phosphotyrosine residue binding
GO:0003690	double-stranded 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:0019901	protein kinase binding
GO:0019902	phosphatase binding
GO:0031435	mitogen-activated protein kinase kinase kinase 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:0006974	DNA damage response
GO:0007166	cell surface receptor signaling pathway
GO:0007507	heart development
GO:0008284	positive regulation of cell population proliferation
GO:0008286	insulin receptor signaling pathway
GO:0009636	response to toxic substance
GO:0009887	animal organ morphogenesis
GO:0010759	positive regulation of macrophage chemotaxis
GO:0014032	neural crest cell development
GO:0014044	Schwann cell development
GO:0015966	diadenosine tetraphosphate biosynthetic process
GO:0016310	phosphorylation
GO:0018105	peptidyl-serine phosphorylation
GO:0018107	peptidyl-threonine phosphorylation
GO:0019233	sensory perception of pain
GO:0019858	cytosine metabolic process
GO:0030278	regulation of ossification
GO:0030335	positive regulation of cell migration
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:0032212	positive regulation of telomere maintenance via telomerase
GO:0032355	response to estradiol
GO:0032496	response to lipopolysaccharide
GO:0032872	regulation of stress-activated MAPK cascade
GO:0033574	response to testosterone
GO:0033598	mammary gland epithelial cell proliferation
GO:0034198	cellular response to amino acid starvation
GO:0034614	cellular response to reactive oxygen species
GO:0035094	response to nicotine
GO:0035556	intracellular signal transduction
GO:0036120	cellular response to platelet-derived growth factor stimulus
GO:0038127	ERBB signaling pathway
GO:0038133	ERBB2-ERBB3 signaling pathway
GO:0042220	response to cocaine
GO:0042307	positive regulation of protein import into nucleus
GO:0042473	outer ear morphogenesis
GO:0042542	response to hydrogen peroxide
GO:0042552	myelination
GO:0043330	response to exogenous dsRNA
GO:0043401	steroid hormone receptor signaling pathway
GO:0043627	response to estrogen
GO:0044849	estrous cycle
GO:0045596	negative regulation of cell differentiation
GO:0045727	positive regulation of translation
GO:0045893	positive regulation of DNA-templated transcription
GO:0046697	decidualization
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:0060045	positive regulation of cardiac muscle cell proliferation
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:0061431	cellular response to methionine
GO:0070371	ERK1 and ERK2 cascade
GO:0070849	response to epidermal growth factor
GO:0071276	cellular response to cadmium ion
GO:0071320	cellular response to cAMP
GO:0071356	cellular response to tumor necrosis factor
GO:0071364	cellular response to epidermal growth factor stimulus
GO:0071380	cellular response to prostaglandin E stimulus
GO:0072584	caveolin-mediated endocytosis
GO:0090170	regulation of Golgi inheritance
GO:0097237	cellular response to toxic substance
GO:0097305	response to alcohol
GO:0120041	positive regulation of macrophage proliferation
GO:1904355	positive regulation of telomere capping
GO:1990314	cellular response to insulin-like growth factor stimulus
GO:2000641	regulation of early endosome to late endosome transport

	Cellular Component
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005769	early endosome
GO:0005770	late endosome
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:0014069	postsynaptic density
GO:0016020	membrane
GO:0030424	axon
GO:0031143	pseudopodium
GO:0032839	dendrite cytoplasm
GO:0032991	protein-containing complex
GO:0043204	perikaryon
GO:0070161	anchoring junction
GO:0072686	mitotic spindle

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:1gol, PDBe:1gol, PDBj:1gol
PDBsum	1gol
PubMed	8639522
UniProt	P63086\|MK01_RAT Mitogen-activated protein kinase 1 (Gene Name=Mapk1)

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