Structure of PDB 3rwm Chain B Binding Site BS01

Receptor Information
>3rwm Chain B (length=179) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGYDYDYLFKIVLIGDSGVGKSNLLSRFTTDEFNIESKSTIGVEFATRTI
EVENKKIKAQIWDTAGLERYRAITSAYYRGAVGALIVYDISKSSSYENCN
HWLTELRENADDNVAVGLIGNKSDLAHLRAVPTDEAKNFAMENQMLFTET
SALNSDNVDKAFRELIVAIFQMVSKHQVD
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 chain3rwm Chain B Residue 200 [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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PDB3rwm The activation cycle of Rab GTPase Ypt32 reveals structural determinants of effector recruitment and GDI binding.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S22 G23 G25 K26 S27 N28 F38 N39 I40 S42 S44 T45 A70 K127 D129 L130 S156 L158
Binding residue
(residue number reindexed from 1)		S17 G18 G20 K21 S22 N23 F33 N34 I35 S37 S39 T40 A65 K122 D124 L125 S151 L153
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:3rwm, PDBe:3rwm, PDBj:3rwm
PDBsum3rwm
PubMed22024479
UniProtP51996|YPT32_YEAST GTP-binding protein YPT32/YPT11 (Gene Name=YPT32)

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