Structure of PDB 8jbr Chain A Binding Site BS01

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8jbr Chain A Residue 2401 [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)		G1991 E1992 A1993 N2013 L2014 Y2015 Q2036 F2118 G2120 R2121
Binding residue
(residue number reindexed from 1)		G718 E719 A720 N740 L741 Y742 Q763 F845 G847 R848
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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