Structure of PDB 6qyf Chain A Binding Site BS01

Receptor Information
>6qyf Chain A (length=218) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQLIASVVPELLPSAELYEDPPGLEPLPEEEPLIAKSVAKRRNEFITVRY
CARQALSVLGIPEVPILKGDKGQPLWPDGIVGSMTHTEGFRGAVVGRTGE
VRSVGIDAEPHDVLPNGVLKSIALPVERDELDALPAGTHWDRLLFCAKET
TYKAWFPLTARWLGFEDAHITIDPDGTFTSRILVDGRANDGTVLSAFDGR
WIIDKGLILTAIVVPKLA
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6qyf Chain A Residue 301 [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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PDB6qyf Conformational flexibility of coenzyme A and its impact on the post-translational modification of acyl carrier proteins by 4'-phosphopantetheinyl transferases.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R45 R53 K72 K75 G76 Q77 P78 M88 T89 H90 D111 K152 E153 Y156 K157 F160 W166 L167 G168 F169
Binding residue
(residue number reindexed from 1)		R41 R49 K68 K71 G72 Q73 P74 M84 T85 H86 D107 K148 E149 Y152 K153 F156 W162 L163 G164 F165
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
GO:0046872 metal ion binding
Biological Process
GO:0009237 siderophore metabolic process
GO:0009239 enterobactin biosynthetic process
Cellular Component
GO:0009366 enterobactin synthetase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qyf, PDBe:6qyf, PDBj:6qyf
PDBsum6qyf
PubMed32128972
UniProtB1MD73

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