Structure of PDB 3ref Chain A Binding Site BS01

Receptor Information
>3ref Chain A (length=173) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIENGKKALKIVVVGDGAVGKTCLLLAFSKGEIPTAYVPTVFENFSHVM
KYKNEEFILHLWDTAGQEEYDRLRPLSYADSDVVLLCFAVNNRTSFDNIS
TKWEPEIKHYIDTAKTVLVGLKVDLRKDGSDDVTKQEGDDLCQKLGCVAY
IEASSVAKIGLNEVFEKSVDCIF
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain3ref Chain A Residue 274 [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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PDB3ref Unique structural and nucleotide exchange features of the Rho1 GTPase of Entamoeba histolytica.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A30 G32 K33 T34 C35 K133 D135 L136 S165 V167
Binding residue
(residue number reindexed from 1)		A19 G21 K22 T23 C24 K122 D124 L125 S154 V156
Annotation score4
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
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Biological Process
External links
PDB RCSB:3ref, PDBe:3ref, PDBj:3ref
PDBsum3ref
PubMed21930699
UniProtP31021|RHO1_ENTH1 Ras-like GTP-binding protein RHO1 (Gene Name=RHO1)

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