Structure of PDB 8em0 Chain A Binding Site BS01

Receptor Information
>8em0 Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYVEQI
KRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQ
GVEDAFYTLVREIRQH
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 chain8em0 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8em0 Allosteric site variants affect GTP hydrolysis on Ras.
Resolution2.109 Å
Binding residue
(original residue number in PDB)		G13 G15 K16 S17 A18 F28 V29 D30 Y32 P34 T35 G60 N116 K117 D119 S145 A146 K147
Binding residue
(residue number reindexed from 1)		G13 G15 K16 S17 A18 F28 V29 D30 Y32 P34 T35 G60 N116 K117 D119 S145 A146 K147
Annotation score3
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:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0043495 protein-membrane adaptor activity
GO:0160185 phospholipase C activator activity
Biological Process
GO:0000165 MAPK cascade
GO:0001934 positive regulation of protein phosphorylation
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006897 endocytosis
GO:0006935 chemotaxis
GO:0007165 signal transduction
GO:0007166 cell surface receptor signaling pathway
GO:0007264 small GTPase-mediated signal transduction
GO:0007265 Ras protein signal transduction
GO:0008284 positive regulation of cell population proliferation
GO:0008285 negative regulation of cell population proliferation
GO:0008286 insulin receptor signaling pathway
GO:0009887 animal organ morphogenesis
GO:0010628 positive regulation of gene expression
GO:0010629 negative regulation of gene expression
GO:0014044 Schwann cell development
GO:0030335 positive regulation of cell migration
GO:0032729 positive regulation of type II interferon production
GO:0032956 regulation of actin cytoskeleton organization
GO:0034260 negative regulation of GTPase activity
GO:0042088 T-helper 1 type immune response
GO:0042127 regulation of cell population proliferation
GO:0042552 myelination
GO:0042832 defense response to protozoan
GO:0043406 positive regulation of MAP kinase activity
GO:0043410 positive regulation of MAPK cascade
GO:0043524 negative regulation of neuron apoptotic process
GO:0043547 positive regulation of GTPase activity
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046330 positive regulation of JNK cascade
GO:0048144 fibroblast proliferation
GO:0048146 positive regulation of fibroblast proliferation
GO:0048169 regulation of long-term neuronal synaptic plasticity
GO:0050679 positive regulation of epithelial cell proliferation
GO:0050852 T cell receptor signaling pathway
GO:0051402 neuron apoptotic process
GO:0051726 regulation of cell cycle
GO:0060612 adipose tissue development
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071480 cellular response to gamma radiation
GO:0090303 positive regulation of wound healing
GO:0090314 positive regulation of protein targeting to membrane
GO:0090398 cellular senescence
GO:0090402 oncogene-induced cell senescence
GO:0097193 intrinsic apoptotic signaling pathway
GO:0098696 regulation of neurotransmitter receptor localization to postsynaptic specialization membrane
GO:1900029 positive regulation of ruffle assembly
GO:2000630 positive regulation of miRNA metabolic process
Cellular Component
GO:0000139 Golgi membrane
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0048471 perinuclear region of cytoplasm
GO:0098978 glutamatergic synapse
GO:1905360 GTPase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8em0, PDBe:8em0, PDBj:8em0
PDBsum8em0
PubMed37615343
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

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