Structure of PDB 3q72 Chain A Binding Site BS01

Receptor Information
>3q72 Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYKVLLLGAPGVGKSALARIFGGVHTYDRSIVVDGEEASLMVYDIWGDA
YVIVYSVTDKGSFEKASELRVQLRRARDVPIILVGNKSDLVRSREVSVDE
GRACAVVFDCKFIETSAALHHNVQALFEGVVRQIRLRR
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 chain3q72 Chain A Residue 256 [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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PDB3q72 RGK Family G-Domain:GTP Analog Complex Structures and Nucleotide-Binding Properties.
Resolution1.655 Å
Binding residue
(original residue number in PDB)		G101 V102 G103 K104 S105 A106 N203 K204 D206 L207 S233 A234 A235
Binding residue
(residue number reindexed from 1)		G12 V13 G14 K15 S16 A17 N86 K87 D89 L90 S116 A117 A118
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.80,Kd=1574nM
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:3q72, PDBe:3q72, PDBj:3q72
PDBsum3q72
PubMed21903096
UniProtP55042|RAD_HUMAN GTP-binding protein RAD (Gene Name=RRAD)

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