Structure of PDB 1vj7 Chain A Binding Site BS02

Receptor Information
>1vj7 Chain A (length=326) Species: 119602 (Streptococcus dysgalactiae subsp. equisimilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INLTGEEVVALAAKYMNETDAAFVKKALDYATAAHFYQVRKSGEPYIVHP
IQVAGILADLHLDAVTVACGFLHDVVEDTDITLDNIEFDFGKDVRDIVDG
VTKLGHRKMLMAMSKDIRVILVKLADRLHNMRTLKQERISRETMEIYAPL
AHRLGISRIKWELEDLAFRYLNETEFYKISHMMNEKRREREALVDDIVTK
IKSYTTEQGLFGDVYGRPKHIYSIYRKMRDKKKRFDQIFDLIAIRCVMET
QSDVYAMVGYIHELWRPMPGRFKDYIAAPKANGYQSIHTTVYGPKGPIEI
QIRTKEMHQVAEYGVAANWIKELVEL
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 chain1vj7 Chain A Residue 998 [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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PDB1vj7 Conformational antagonism between opposing active sites in a bifunctional RelA/SpoT homolog modulates (p)ppGpp metabolism during the stringent response.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S181 Y299 K304 Y308 H312 Q325 A335
Binding residue
(residue number reindexed from 1)		S157 Y275 K280 Y284 H288 Q301 A311
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.6.5: GTP diphosphokinase.
3.1.7.2: guanosine-3',5'-bis(diphosphate) 3'-diphosphatase.
Gene Ontology
Biological Process
GO:0015969 guanosine tetraphosphate metabolic process

View graph for
Biological Process
External links
PDB RCSB:1vj7, PDBe:1vj7, PDBj:1vj7
PDBsum1vj7
PubMed15066282
UniProtQ54089|RELA_STREQ Bifunctional (p)ppGpp synthase/hydrolase RelA (Gene Name=relA)

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