Structure of PDB 1wms Chain A Binding Site BS01

Receptor Information
>1wms Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKSSLFKVILLGDGGVGKSSLMNRYVTNKFDTTIGVEFLNKDLEVDGHF
VTMQIWDTAGQERFRSLRTPFYRGSDCCLLTFSVDDSQSFQNLSNWKKEF
IYYADVKEPESFPFVILGNKIDISERQVSTEEAQAWCRDNGDYPYFETSA
KDATNVAAAFEEAVRRVLAT
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain1wms Chain A Residue 1001 [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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PDB1wms High resolution crystal structure of human Rab9 GTPase: A novel antiviral drug target
Resolution1.25 Å
Binding residue
(original residue number in PDB)		G17 G19 K20 S21 S22 F32 T34 N124 K125 D127 I128 S154 A155 K156
Binding residue
(residue number reindexed from 1)		G16 G18 K19 S20 S21 F31 T33 N119 K120 D122 I123 S149 A150 K151
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0032482 Rab protein signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1wms, PDBe:1wms, PDBj:1wms
PDBsum1wms
PubMed15263003
UniProtP51151|RAB9A_HUMAN Ras-related protein Rab-9A (Gene Name=RAB9A)

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