Structure of PDB 8kab Chain h Binding Site BS02

Receptor Information
>8kab Chain h (length=430) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRQLRLERVVLVGVWTEGSAADAEASLAELAALAETAGSEVLEGLIQRRD
KPDPSTYIGSGKAAELREVVLATGADTVICDGELSPAQLNALEKAVKVKV
IDRTALILDIFAQHATSREGKAQVSLAQMEYMLPRLRGWGESMSRQAGGR
AGGAGGGVGTRGPGETKIETDRRRIRERMAKLRREIRDMKKIRDTQRGSR
RRSEIPSVAIVGYTNAGKSSLLNALTGAGVLVENALFATLEPTTRRGEFE
DGRPFVLTDTVGFVRHLPTQLVEAFRSTLEEVVDADLLIHVVDGSDVNPL
AQINAVRTVINEVVAEYDIAPPPELLVVNKIDAATGVGLAQLRRALPDAV
FVSARTGDGLDKLRSRMGELVESTDATVDVTIPYDRGDLVARVHTDGHVD
ATEHTDAGTRIKARVPAPLAATLREYATFA
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)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)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain8kab Chain h Residue 501 [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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PDB8kab Cryo-EM structures reveal the molecular mechanism of HflX-mediated erythromycin resistance in mycobacteria.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		N255 E273 L276 F277 K370 R395
Binding residue
(residue number reindexed from 1)		N215 E233 L236 F237 K330 R355
Annotation score3
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0043022 ribosome binding
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8kab, PDBe:8kab, PDBj:8kab
PDBsum8kab
PubMed39029461
UniProtA0QVY1

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