2024-12-28_00000066
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ligand
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8XLX
Complex structure of AtHPPD with LB600;
X-ray diffraction 1.56Å
Protein #1
417 residues (91% resolved)
Raw Sequence ...
GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG
Canonical Sequence ...
GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG
Non polymer #2
A1LWA
InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1
InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1
SMILES: CCN1[C@@H]([C@@H]([C@H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C
CCN1[C@@H]([C@@H]([C@H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C
Non polymer #3
CO
InChI=1S/Co/q+2
InChI=1S/Co/q+2
SMILES: [Co+2]
[Co+2]
Biounit #1
homo-dimer
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Model
Reference
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