Structure of PDB 5xr7 Chain B Binding Site BS01

Receptor Information

>5xr7 Chain B (length=166) Species: 3702 (Arabidopsis thaliana)

DYLFKLVLIGDSGVGKSNLLSRFTKNEFNLESKSTIGVEFATKTTKVEGK
VVKAQIWDTAGKRAITSAYYRGAVGALLIYDVTRHATFENAARWLRELRG
HTDPNIVVMLIGNKCDLRHLVAVKTEEAKAFAERESLYFMETSALDATNV
ENAFTEVLTQIHKIVS

Ligand information

• Ligand ID: GTP
• InChI: InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
• InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
  ACDLabs 12.01: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
• Formula: C10 H16 N5 O14 P3
• Name: GUANOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL1233147
• DrugBank: DB04137
• ZINC: ZINC000060094177
• PDB chain: 5xr7 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xr7 Crystal structure and subcellular localization of RabA1a from Arabidopsis thaliana
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): S22 G23 V24 G25 K26 S27 N28 F38 S42 S44 T45 A70 N126 K127 D129 L130 S156 A157 L158
• Binding residue (residue number reindexed from 1): S12 G13 V14 G15 K16 S17 N18 F28 S32 S34 T35 A60 N113 K114 D116 L117 S143 A144 L145
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0003924 GTPase activity
• GO:0005525 GTP binding

External links

• PDB: RCSB:5xr7, PDBe:5xr7, PDBj:5xr7
• PDBsum: 5xr7
• UniProt: P28185|RAA1A_ARATH Ras-related protein RABA1a (Gene Name=RABA1A)