Structure of PDB 1yu9 Chain A Binding Site BS02

Receptor Information
>1yu9 Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSETYDFLFKFLVIGNAGTGKSCLLHQFIEKKFKDDSNHTIGVEFGS
KIINVGGKYVKLQIWDTAGQERFRSVTRSYYRGAAGALLVYDITSRETYN
ALTNWLTDARMLASQNIVIILCGNKKDLDADREVTFLEASRFAQENELMF
LETSALTGEDVEEAFVQCARKILNK
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 chain1yu9 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yu9 Structural basis of family-wide Rab GTPase recognition by rabenosyn-5.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		A17 G18 G20 K21 S22 C23 S37 H39 T40 G66 N121 K122 D124 L125 S151 A152 L153
Binding residue
(residue number reindexed from 1)		A20 G21 G23 K24 S25 C26 S40 H42 T43 G69 N124 K125 D127 L128 S154 A155 L156
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q67
Catalytic site (residue number reindexed from 1) Q70
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0032482 Rab protein signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:1yu9, PDBe:1yu9, PDBj:1yu9
PDBsum1yu9
PubMed16034420
UniProtP20338|RAB4A_HUMAN Ras-related protein Rab-4A (Gene Name=RAB4A)

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