Structure of PDB 8jbr Chain A Binding Site BS02

Receptor Information
>8jbr Chain A (length=1023) Species: 267872 (Microcystis aeruginosa PCC 7806) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVRLNLPEEVEDAYPLTALQLGMIFHSEYQGNLSVYHDVFTYHIRADFS
FPALHSAIQEIVQRHPVLRTSFALFEYQEPLQLVHRQIDVPLGLDDLTHL
STSEQDTAIDDWIEREKIRTFDWNIPPLFRFHLHRRSQDNFNLTFSFHHS
ILDGWSVASLLTELLQQYLYLLDKKVLPLSPTPALSFRDFVALEKKTIQS
PECQNYWQEKLRDVTLTKLPQWSKSNQVNQDWDWLVPISSQVSQGLKQLG
KQVGVPLKSVLLAAHFRVLSLLNNQRDIVTGLVSNGRLEAADGEKILGLF
LNTLPLRLELSGGPWSDLVKQAFDVERECLSWRRYPLAELQKSGQPLFDT
AFNFIHFHIGVKDLEVLGGKFFNQTNFTLLANFSLHPLSSQIELTLKYDG
NYLGEKQMELIGGYYEKTLIAMATEGLERYETCCLLSEQEQHQLLKEWND
TEVHYPDGCIHQLFEEQVKRSPDAIAIITENEQLTYRQLNEKANQLGRYL
ARKGVKSESLVGICLERTPEMVIGLLAILKAGGAYVPLDPAYPTERLNVI
LEDAQVSLLLTQAKLVEKLGNYPGNLVILEAEQKNIALESPENLSLPVSS
SNTAYVIYTSGSTGKPKGVVIEHHSTTTLLNWSKEVFSSEELAGVLGSTS
ICFDLSVFELFLPLAVGGKIILAQNVLDLPSLSAAKEVTLINTVPTAIAQ
LLEIEAIPETVRTVNLAGEALSNQLVQKLYQQENIKNVYNLYGPSEDTTY
STFSLVPKGHHGQPSIGRPIANTQVYILDSFKQPVPLGTIGDLYIGGEGL
ARCYLNQPELTAEKFISNPFSNEPNAKLYKTGDLARYLPDGNIDFLGRGD
NQVKLRGFRIELGEIEAAVVKVWEDSYRNKRLVAYLVAENDPINTEDLRR
FLGQKLPEYMIPALFVSLEALPLTPNGKIDRSRLPIPEIPSTSEQDFVPP
HTQKEKILASIWQDILSIKQVSRYDRFFEVGGDSIISIQVVARARQAGLK
ITPKQIFEYPTLAELATVADYST
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain8jbr Chain A Residue 2402 [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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PDB8jbr Structure of McyA2-CAPCP
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L1288 G1291 H1295 Y1305 S1611 N1649 F1650 S2267
Binding residue
(residue number reindexed from 1)		L20 G23 H27 Y37 S343 N376 F377 S984
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:8jbr, PDBe:8jbr, PDBj:8jbr
PDBsum8jbr
PubMed38340732
UniProtA8YJV7

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