Structure of PDB 4i1o Chain E Binding Site BS02

Receptor Information
>4i1o Chain E (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYDYLFKLLLIGDSGVGKSCLLLRFADDTYTESYISTIGVDFKIRTIELD
GKTIKLQIWDTAGQERFRTITSSYYRGAHGIIVVYDVTDQESYANVKQWL
QEIDRYASENVNKLLVGNKSDLTTKKVVDNTTAKEFADSLGIPFLETSAK
NATNVEQAFMTMAAEIKKRMGLEVLFQ
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 chain4i1o Chain E Residue 202 [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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PDB4i1o Mechanism of Rab1b deactivation by the Legionella pneumophila GAP LepB.
Resolution2.701 Å
Binding residue
(original residue number in PDB)		G18 G20 K21 S22 C23 Y33 N121 K122 D124 L125 S151 A152 K153
Binding residue
(residue number reindexed from 1)		G15 G17 K18 S19 C20 Y30 N118 K119 D121 L122 S148 A149 K150
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q67
Catalytic site (residue number reindexed from 1) Q64
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:4i1o, PDBe:4i1o, PDBj:4i1o
PDBsum4i1o
PubMed23288104
UniProtQ9H0U4|RAB1B_HUMAN Ras-related protein Rab-1B (Gene Name=RAB1B)

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