Structure of PDB 3reg Chain B Binding Site BS01

Receptor Information
>3reg Chain B (length=168) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKALKIVVVGDGAVGKTCLLLAFSKGEIPTAYVPTVFENFSHVMKYKNEE
FILHLWDTAGQEEYDRLRPLSYADSDVVLLCFAVNNRTSFDNISTKWEPE
IKHYIDTAKTVLVGLKVDLRKDGSDDVTKQEGDDLCQKLGCVAYIEASSV
AKIGLNEVFEKSVDCIFS
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(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)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain3reg Chain B Residue 538 [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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PDB3reg Unique structural and nucleotide exchange features of the Rho1 GTPase of Entamoeba histolytica.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		A30 G32 K33 T34 C35 Y49 P51 T52 G77 K133 D135 L136 S165 V167
Binding residue
(residue number reindexed from 1)		A13 G15 K16 T17 C18 Y32 P34 T35 G60 K116 D118 L119 S148 V150
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007264 small GTPase-mediated signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3reg, PDBe:3reg, PDBj:3reg
PDBsum3reg
PubMed21930699
UniProtP31021|RHO1_ENTH1 Ras-like GTP-binding protein RHO1 (Gene Name=RHO1)

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