Structure of PDB 7qpr Chain A Binding Site BS03

Receptor Information
>7qpr Chain A (length=687) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPGEEVSQAKQQLKLIIDPYLSVSEVEKVLAACDFGDLAHTGITRKSGEP
YILHPIAVSCILANMRLDPETLMAALLHDVIEDTQYTKDDIIERFGQTVA
ELVDGVTKLSQSSDKEYNKAASFRKILQATLQDPRVIIIKLADRYHNMTT
LGALRPDKRARIAQETFDIFVPMARLVGMNEMADNLENLCYQNLDLDMFD
NVQNALLQTKPERCKYQSIWEQNLAELLHNYHIQGRIKKKNNNIELLRHF
VKNEMDLQELTHSHAFEIVLQSIADCDRLVAALKENFQVIQYQDHIRRPL
PGGNQSLMIKLKGEKTTLSLTIQTELMRKAARFGVVLGENAPQTCRSAIQ
ASMQNLNTLTTFNDLLDYLHQEKIWVYTPHGQLHELPQGATVVDFAYSAS
LFLGNHAVGAKVDGEIKPLSTPLVSGQVIEIITDVLATPNPDWLSFINTQ
KARRALQHVLKDQDIEEQRLVGAQALSRALKLFNRSINDLSDADWLDLLQ
WRHIDNKDALFEQIAVGDLLPQLVANHLFANDKHPNSDRLIQGTEGIDVK
YAHCCNPILGDPIQGHLTRRGLIVHRIRCHNLLHEQHLHPENIMPLQWKA
DDVDDVRFTAYLAIYMAMNDEQVSDLIYQCRKNNAGVEMVHSNEQRTFVN
IVVNNRKHIAKVIRDLRMHYGFPRIERLDAPAPQMEI
Ligand information
Ligand IDG4P
InChIInChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKeyBUFLLCUFNHESEH-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=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)=O)[C@@H](O[P@@](O)(=O)O[P](O)(O)=O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H17 N5 O17 P4
NameGUANOSINE-5',3'-TETRAPHOSPHATE;
guanosine tetraphosphate;
ppGpp
ChEMBL
DrugBankDB04022
ZINCZINC000008217069
PDB chain7qpr Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qpr Structure of full length SpoT
Resolution2.513 Å
Binding residue
(original residue number in PDB)		R45 K46 S113 N147 T150 K158
Binding residue
(residue number reindexed from 1)		R45 K46 S113 N147 T150 K158
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.6.5: GTP diphosphokinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008728 GTP diphosphokinase activity
GO:0008893 guanosine-3',5'-bis(diphosphate) 3'-diphosphatase activity
GO:0016301 kinase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0015969 guanosine tetraphosphate metabolic process
GO:0015970 guanosine tetraphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0042594 response to starvation
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qpr, PDBe:7qpr, PDBj:7qpr
PDBsum7qpr
PubMed
UniProtV5V8V7

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