Structure of PDB 1f5n Chain A Binding Site BS02

Receptor Information
>1f5n Chain A (length=570) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGPMCLIENTNGRLMANPEALKILSAITQPMVVVAIVGLYRTGKSYLMN
KLAGKKKGFSLGSTVQSHTKGIWMWCVPHPKKPGHILVLLDTEGLGDVEK
GDNQNDSWIFALAVLLSSTFVYNSIGTINQQAMDQLYYVTELTHRIRSKS
SVEDSADFVSFFPDFVWTLRDFSLDLEADGQPLTPDEYLTYSLKLKKGTS
QKDETFNLPRLCIRKFFPKKKCFVFDRPVHRRKLAQLEKLQDEELDPEFV
QQVADFCSYIFSNSKTKTLSGGIQVNGPRLESLVLTYVNAISSGDLPCME
NAVLALAQIENSAAVQKAIAHYEQQMGQKVQLPTESLQELLDLHRDSERE
AIEVFIRSSFKDVDHLFQKELAAQLEKKRDDFCKQNQEASSDRCSGLLQV
IFSPLEEEVKAGIYSKPGGYRLFVQKLQDLKKKYYEEPRKGIQAEEILQT
YLKSKESMTDAILQTDQTLTEKEKEIEVERVKAESAQASAKMLHEMQRKN
EQMMEQKERSYQEHLKQLTEKMENDRVQLLKEQERTLALKLQEQEQLLKE
GFQKESRIMKNEIQDLQTKM
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 chain1f5n Chain A Residue 593 [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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PDB1f5n Triphosphate structure of guanylate-binding protein 1 and implications for nucleotide binding and GTPase mechanism.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y47 R48 T49 G50 K51 S52 Y53 L67 G68 S69 S73 H74 T75 G100 R183 D184 P241 L247 L250
Binding residue
(residue number reindexed from 1)		Y41 R42 T43 G44 K45 S46 Y47 L61 G62 S63 S67 H68 T69 G94 R170 D171 P228 L234 L237
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.-
3.6.5.-
Gene Ontology
Molecular Function
GO:0001530 lipopolysaccharide binding
GO:0003779 actin binding
GO:0003924 GTPase activity
GO:0003925 G protein activity
GO:0004382 GDP phosphatase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0019899 enzyme binding
GO:0019955 cytokine binding
GO:0030507 spectrin binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0051879 Hsp90 protein binding
Biological Process
GO:0032703 negative regulation of interleukin-2 production
GO:0042742 defense response to bacterium
GO:0042832 defense response to protozoan
GO:0045087 innate immune response
GO:0050848 regulation of calcium-mediated signaling
GO:0050860 negative regulation of T cell receptor signaling pathway
GO:0051607 defense response to virus
GO:0051715 cytolysis in another organism
GO:0070373 negative regulation of ERK1 and ERK2 cascade
GO:0071346 cellular response to type II interferon
GO:0071347 cellular response to interleukin-1
GO:0071356 cellular response to tumor necrosis factor
GO:0072665 protein localization to vacuole
GO:0140639 positive regulation of pyroptotic inflammatory response
GO:0160075 non-canonical inflammasome complex assembly
GO:1900025 negative regulation of substrate adhesion-dependent cell spreading
GO:1903076 regulation of protein localization to plasma membrane
GO:1903077 negative regulation of protein localization to plasma membrane
Cellular Component
GO:0000139 Golgi membrane
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0012506 vesicle membrane
GO:0015629 actin cytoskeleton
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0106139 symbiont cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1f5n, PDBe:1f5n, PDBj:1f5n
PDBsum1f5n
PubMed10970849
UniProtP32455|GBP1_HUMAN Guanylate-binding protein 1 (Gene Name=GBP1)

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