Structure of PDB 3oes Chain A Binding Site BS02

Receptor Information
>3oes Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYRKVVILGYRCVGKTSLAHQFVEGEFSEGYDPTVENTYSKIVTEFHLHL
VDTAGQDEYSILPYSFIIGVHGYVLVYSVTSLHSFQVIESLYQKLHERVP
VVLVGNKADLSPEREVQAVEGKKLAESWGATFMESSARENQLTQGIFTKV
IQEIARV
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 chain3oes Chain A Residue 201 [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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PDB3oes Crystal structure of the small GTPase RhebL1
Resolution2.301 Å
Binding residue
(original residue number in PDB)		R15 C16 G18 K19 T20 S21 F31 G34 Y35 T38 G63 N119 K120 D122 L123 S149 A150 R151
Binding residue
(residue number reindexed from 1)		R11 C12 G14 K15 T16 S17 F27 G30 Y31 T34 G55 N106 K107 D109 L110 S136 A137 R138
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0046872 metal ion binding
Biological Process
GO:0007165 signal transduction
GO:0007264 small GTPase-mediated signal transduction
GO:0031929 TOR signaling
GO:0051092 positive regulation of NF-kappaB transcription factor activity
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0012505 endomembrane system
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oes, PDBe:3oes, PDBj:3oes
PDBsum3oes
PubMed
UniProtQ8TAI7|REBL1_HUMAN GTPase RhebL1 (Gene Name=RHEBL1)

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