Structure of PDB 6ewz Chain A Binding Site BS01

Receptor Information
>6ewz Chain A (length=202) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEAFDTLLGFVELDHIYSSALKEISTKLSILDDNFNHIYKHNPIHHMERR
VKEMRSLIEKLNRKGLQISAETAKEHILDIAGIRVVCNYLDDIYLIEEML
LKQEDVQLIKRKDYIQHPKENGYRSLHIVVSIPVFLAERVEVLPVEIQIR
TIGMDMWASLEHKIRYKNNAETEKYRDLLKECATEITEVEDKLQQIHSEI
TE
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain6ewz Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ewz Structural basis for (p)ppGpp synthesis by theStaphylococcus aureussmall alarmone synthetase RelP.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		K88 K92 K138 K140 Y142 K147 N149 Y151 H155 Q176 A186 E189
Binding residue
(residue number reindexed from 1)		K60 K64 K110 K112 Y114 K119 N121 Y123 H127 Q148 A158 E161
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.6.5: GTP diphosphokinase.
Gene Ontology
Molecular Function
GO:0008728 GTP diphosphokinase activity
GO:0016301 kinase activity
Biological Process
GO:0015969 guanosine tetraphosphate metabolic process
GO:0015970 guanosine tetraphosphate biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ewz, PDBe:6ewz, PDBj:6ewz
PDBsum6ewz
PubMed29326162
UniProtW8U368

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