Structure of PDB 1gua Chain A Binding Site BS02

Receptor Information
>1gua Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREYKLVVLGSGGVGKSALTVQFVQGIFVDEYDPTIEDSYRKQVEVDCQQ
CMLEILDTAGTEQFTAMRDLYMKNGQGFALVYSITAQSTFNDLQDLREQI
LRVKDTEDVPMILVGNKCDLEDERVVGKEQGQNLARQWCNCAFLESSAKS
KINVNEIFYDLVRQINR
Ligand information
Ligand IDGNP
InChIInChI=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
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(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 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=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 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain1gua Chain A Residue 170 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1gua Ras/Rap effector specificity determined by charge reversal.
Resolution2.0 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 score3
Binding affinityMOAD: 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

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component
External links
PDB RCSB:1gua, PDBe:1gua, PDBj:1gua
PDBsum1gua
PubMed8756332
UniProtP62834|RAP1A_HUMAN Ras-related protein Rap-1A (Gene Name=RAP1A)

[Back to BioLiP]