Structure of PDB 2y8e Chain A Binding Site BS01

Receptor Information
>2y8e Chain A (length=165) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRKFKLVFLGEQSVGKTSLITRFMYDSFDNTYQATIGIDFLSKTMYLEDR
TVRLQLWDTAGQERFRSLIPSYIRDSTVAVVVYDITNTNSFHQTSKWIDD
VRTERGSDVIIMLVGNKTDLSDKRQVSTEEGERKAKELNVMFIETSAKAG
YNVKQLFRRVAAALP
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 chain2y8e Chain A Residue 1176 [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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PDB2y8e Structure of the Drosophila Melanogaster Rab6 Gtpase at 1.4 A Resolution
Resolution1.39 Å
Binding residue
(original residue number in PDB)		Q21 S22 V23 G24 K25 T26 S27 F37 D38 N39 Y41 T44 G70 N125 K126 D128 L129 S155 A156 K157
Binding residue
(residue number reindexed from 1)		Q12 S13 V14 G15 K16 T17 S18 F28 D29 N30 Y32 T35 G61 N116 K117 D119 L120 S146 A147 K148
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q71
Catalytic site (residue number reindexed from 1) Q62
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:2y8e, PDBe:2y8e, PDBj:2y8e
PDBsum2y8e
PubMed21795785
UniProtO18334|RAB6_DROME Ras-related protein Rab6 (Gene Name=Rab6)

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