Structure of PDB 8qzj Chain A Binding Site BS01

Receptor Information
>8qzj Chain A (length=224) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTLVASVLPATVFEDLAYAELYSDPPGLTPLPEEAPLIARSVAKRRNEFI
TVRHCARIALDQLGVPPAPILKGDKGEPCWPDGMVGSLTHCAGYRGAVVG
RRDAVRSVGIDAEPHDVLPNGVLDAISLPAERADMPRTMPAALHWDRILF
CAKEATYKAWFPLTKRWLGFEDAHITFETDSTGWTGRFVSRILIDGSTLS
GPPLTTLRGRWSVERGLVLTAIVL
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain8qzj 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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PDB8qzj Catalytic Cycle of Type II 4'-Phosphopantetheinyl Transferases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R48 R56 K75 K78 G79 E80 P81 L91 T92 H93 Y160 K161 F164
Binding residue
(residue number reindexed from 1)		R45 R53 K72 K75 G76 E77 P78 L88 T89 H90 Y157 K158 F161
Annotation score5
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009237 siderophore metabolic process
GO:0019290 siderophore biosynthetic process
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:8qzj, PDBe:8qzj, PDBj:8qzj
PDBsum8qzj
PubMed
UniProtO33336|PPTT_MYCTU 4'-phosphopantetheinyl transferase PptT (Gene Name=pptT)

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