Structure of PDB 1gua Chain A Binding Site BS02
Receptor Information
>1gua Chain A (length=167) Species:
9606
(Homo sapiens) [
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MREYKLVVLGSGGVGKSALTVQFVQGIFVDEYDPTIEDSYRKQVEVDCQQ
CMLEILDTAGTEQFTAMRDLYMKNGQGFALVYSITAQSTFNDLQDLREQI
LRVKDTEDVPMILVGNKCDLEDERVVGKEQGQNLARQWCNCAFLESSAKS
KINVNEIFYDLVRQINR
Ligand information
Ligand ID
GNP
InChI
InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKey
UQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc2c(n1[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=C(NC2=O)N
OpenEye OEToolkits 1.5.0
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
Formula
C10 H17 N6 O13 P3
Name
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBL
CHEMBL1233085
DrugBank
DB02082
ZINC
ZINC000037868676
PDB chain
1gua Chain A Residue 170 [
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Receptor-Ligand Complex Structure
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PDB
1gua
Ras/Rap effector specificity determined by charge reversal.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
G13 V14 G15 K16 S17 A18 V29 D30 E31 P34 T35 G60 N116 K117 D119 S147 A148
Binding residue
(residue number reindexed from 1)
G13 V14 G15 K16 S17 A18 V29 D30 E31 P34 T35 G60 N116 K117 D119 S147 A148
Annotation score
3
Binding affinity
MOAD
: Kd=40nM
Enzymatic activity
Enzyme Commision number
3.6.5.2
: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924
GTPase activity
GO:0003925
G protein activity
GO:0005085
guanyl-nucleotide exchange factor activity
GO:0005515
protein binding
GO:0005525
GTP binding
GO:0016787
hydrolase activity
GO:0019003
GDP binding
GO:0031267
small GTPase binding
GO:0044877
protein-containing complex binding
Biological Process
GO:0007165
signal transduction
GO:0007264
small GTPase-mediated signal transduction
GO:0007399
nervous system development
GO:0010976
positive regulation of neuron projection development
GO:0016079
synaptic vesicle exocytosis
GO:0030033
microvillus assembly
GO:0032486
Rap protein signal transduction
GO:0038180
nerve growth factor signaling pathway
GO:0043547
positive regulation of GTPase activity
GO:0045860
positive regulation of protein kinase activity
GO:0061028
establishment of endothelial barrier
GO:0070374
positive regulation of ERK1 and ERK2 cascade
GO:0071320
cellular response to cAMP
GO:0072659
protein localization to plasma membrane
GO:0098696
regulation of neurotransmitter receptor localization to postsynaptic specialization membrane
GO:1901888
regulation of cell junction assembly
GO:1990090
cellular response to nerve growth factor stimulus
GO:2000301
negative regulation of synaptic vesicle exocytosis
GO:2001214
positive regulation of vasculogenesis
Cellular Component
GO:0005737
cytoplasm
GO:0005768
endosome
GO:0005769
early endosome
GO:0005770
late endosome
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0010008
endosome membrane
GO:0016020
membrane
GO:0030054
cell junction
GO:0032045
guanyl-nucleotide exchange factor complex
GO:0035579
specific granule membrane
GO:0043005
neuron projection
GO:0048471
perinuclear region of cytoplasm
GO:0070062
extracellular exosome
GO:0070161
anchoring junction
GO:0097225
sperm midpiece
GO:0098793
presynapse
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:1gua
,
PDBe:1gua
,
PDBj:1gua
PDBsum
1gua
PubMed
8756332
UniProt
P62834
|RAP1A_HUMAN Ras-related protein Rap-1A (Gene Name=RAP1A)
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