Structure of PDB 8a4a Chain B Binding Site BS01

Receptor Information
>8a4a Chain B (length=172) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFDYMFKLLIIGNSSVGKTSFLFRYADDSFTSAFVSTVGIDFKVKTVFKN
EKRIKLQIWDTAGQERYRTITTAYYRGAMGFILMYDITNEESFNAVQDWS
TQIKTYSWDNAQVILVGNKCDMEDERVISTERGQHLGEQLGFEFFETSAK
DNINVKQTFERLVDIICDKMSE
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 chain8a4a Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a4a Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		S39 S40 G42 K43 T44 S45 S57 F59 S61 T62 G88 N143 K144 D146 M147 S173 A174 K175
Binding residue
(residue number reindexed from 1)		S14 S15 G17 K18 T19 S20 S32 F34 S36 T37 G63 N118 K119 D121 M122 S148 A149 K150
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0031489 myosin V binding
Biological Process
GO:0006887 exocytosis
GO:0009306 protein secretion
GO:0015031 protein transport
Cellular Component
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0008021 synaptic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a4a, PDBe:8a4a, PDBj:8a4a
PDBsum8a4a
PubMed35871249
UniProtP10949|RAB3C_BOVIN Ras-related protein Rab-3C (Gene Name=RAB3C)

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