Structure of PDB 6w1i Chain A Binding Site BS01

Receptor Information
>6w1i Chain A (length=193) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMEALKRKIEEEGVVLSDQVLKVDSFLNHQIDPLLMQRIGDEFASRFA
KDGITKIVTIESSGIAPAVMTGLKLGVPVVFARKHKSLTLTDNLLTASVY
SFTKQTESQIAVSGTHLSDQDHVLIIDDFLANGQAAHGLVSIVKQAGASI
AGIGIVIEKSFQPGRDELVKLGYRVESLARIQSLEEGKVSFVQ
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 chain6w1i Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w1i Molecular Mechanism of Regulation of the Purine Salvage Enzyme XPRT by the Alarmones pppGpp, ppGpp, and pGpp.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L20 E58 S60 K81 S98 F126 A128 N129 K156
Binding residue
(residue number reindexed from 1)		L23 E61 S63 K84 S101 F129 A131 N132 K159
Annotation score2
Binding affinityMOAD: Kd=0.95uM
Enzymatic activity
Enzyme Commision number 2.4.2.22: xanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000310 xanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0032265 XMP salvage
GO:0043101 purine-containing compound salvage
GO:0046110 xanthine metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w1i, PDBe:6w1i, PDBj:6w1i
PDBsum6w1i
PubMed32446804
UniProtP42085|XPT_BACSU Xanthine phosphoribosyltransferase (Gene Name=xpt)

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