Structure of PDB 4rke Chain A Binding Site BS01

Receptor Information
>4rke Chain A (length=176) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGMSYAYLFKYIIIGDTGVGKSCLLLQFTDKRFQPVHDLTIGVEFGAR
MITIDGKQIKLQIWDTAGLEAFRSITRSYYRGAAGALLVYDITRRETFNH
LTTWLEDARQHSNSNMVIMLIGNKSDLDSRREVKKEEGEAFAREHGLVFM
ETSARTAANVEEAFINTAKEIYEKIQ
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 chain4rke 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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PDB4rke Structures of Drosophila melanogaster Rab2 and Rab3 bound to GMPPNP.
Resolution2.0006 Å
Binding residue
(original residue number in PDB)		T15 G16 V17 G18 K19 S20 C21 F31 Q32 P33 V34 H35 T38 G64 N119 K120 D122 L123 S149 A150 R151
Binding residue
(residue number reindexed from 1)		T19 G20 V21 G22 K23 S24 C25 F35 Q36 P37 V38 H39 T42 G68 N123 K124 D126 L127 S153 A154 R155
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:4rke, PDBe:4rke, PDBj:4rke
PDBsum4rke
PubMed25615965
UniProtO18333|RAB2_DROME Ras-related protein Rab-2 (Gene Name=Rab2)

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