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Structure of PDB 2q3f Chain B Binding Site BS02

Receptor Information
>2q3f Chain B (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPRILLMGLRRSGKSSIQKVVFHKMSPNETLFLESTNKICREDVSNSSF
VNFQIWDFPGQIDFFDPTFDYEMIFRGTGALIFVIDSQDDYMEALARLHL
TVTRAYKVNTDINFEVFIHKVDGLSDDHKIETQRDIHQRANDDLADAGLE
KIHLSFYLTSIYDHSIFEAFSKVVQKLI
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 chain2q3f Chain B Residue 402 [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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PDB2q3f Crystal structure of human Ras-related GTP-binding D.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R52 R53 S54 G55 K56 S57 S58 T78 G101 H160 K161 D163 S201 I202 Y203
Binding residue
(residue number reindexed from 1)		R11 R12 S13 G14 K15 S16 S17 T37 G60 H119 K120 D122 S160 I161 Y162
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:2q3f, PDBe:2q3f, PDBj:2q3f
PDBsum2q3f
PubMed
UniProtQ9NQL2|RRAGD_HUMAN Ras-related GTP-binding protein D (Gene Name=RRAGD)

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