Structure of PDB 4q66 Chain I Binding Site BS01

Receptor Information
>4q66 Chain I (length=86) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMVGLDGAKTTVLYKLKLGVITTIPTGGLDRIRSLWRHYYVIFVVDSNRE
VMQRMLVFANKQDAAEITEKLGLATCATSGEGLYEG
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 chain4q66 Chain I 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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PDB4q66 Structural basis for membrane binding and remodeling by the exomer secretory vesicle cargo adaptor.
Resolution3.354 Å
Binding residue
(original residue number in PDB)		D26 G27 A28 K30 T31 T32 P47 T48 G70 N126 K127 D129 C159 A160 T161
Binding residue
(residue number reindexed from 1)		D6 G7 A8 K9 T10 T11 P25 T26 G28 N60 K61 D63 C76 A77 T78
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L71
Catalytic site (residue number reindexed from 1) L29
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
Biological Process
GO:0006886 intracellular protein transport
GO:0006888 endoplasmic reticulum to Golgi vesicle-mediated transport
GO:0006893 Golgi to plasma membrane transport
GO:0010636 positive regulation of mitochondrial fusion
GO:0015031 protein transport
GO:0016192 vesicle-mediated transport
GO:0016236 macroautophagy
GO:0019217 regulation of fatty acid metabolic process
GO:0048193 Golgi vesicle transport
GO:0090141 positive regulation of mitochondrial fission
GO:1903292 protein localization to Golgi membrane
GO:1903358 regulation of Golgi organization
Cellular Component
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0044232 organelle membrane contact site

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q66, PDBe:4q66, PDBj:4q66
PDBsum4q66
PubMed25203211
UniProtP11076|ARF1_YEAST ADP-ribosylation factor 1 (Gene Name=ARF1)

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