2026-10-31_00000592
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ligand
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31HD
Crystal structure of S. aureus HMG-CoA synthase covalently bound to inhibitor;
X-ray diffraction 2.05Å
Protein #1
395 residues (100% resolved)
Raw Sequence ...
TIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQDIVSMGANAAKDIITDEDKKKIGMVIVATESAVDAAKAAAVQIHNLLGIQPFARCFEMKEACYAATPAIQLAKDYLATRPNEKVLVIATDTARYGLNSGGEPTQGAGAVAMVIAHNPSILALNEDAVAYTEDVYDFWRPTGHKYPLVDGALSKDAYIRSFQQSWNEYAKRQGKSLADFASLCFHVPFTKMGKKALESIIDNADETTQERLRSGYEDAVDYNRYVGNIYTGSLYLSLISLLENRDLQAGETIGLFSYGSGSVGEFYSATLVEGYKDHLDQAAHKALLNNRTEVSVDAYETFFKRFDDVEFDEEQDAVHEDRHIFYLSNIENNVREYHRPEAAALEHHH
Canonical Sequence ...
TIGIDKINFYVPKYYVDMAKLAEARQVDPNKFLIGIGQTEMAVSPVNQDIVSMGANAAKDIITDEDKKKIGMVIVATESAVDAAKAAAVQIHNLLGIQPFARCFEMKEACYAATPAIQLAKDYLATRPNEKVLVIATDTARYGLNSGGEPTQGAGAVAMVIAHNPSILALNEDAVAYTEDVYDFWRPTGHKYPLVDGALSKDAYIRSFQQSWNEYAKRQGKSLADFASLCFHVPFTKMGKKALESIIDNADETTQERLRSGYEDAVDYNRYVGNIYTGSLYLSLISLLENRDLQAGETIGLFSYGSGSVGEFYSATLVEGYKDHLDQAAHKALLNNRTEVSVDAYETFFKRFDDVEFDEEQDAVHEDRHIFYLSNIENNVREYHRPEAAALEHHH
Non polymer #2
A1J9W
InChI=1S/C18H16N4O3/c1-11(23)19-9-12-10-22(21-20-12)15-8-17-14(7-18(15)24-2)13-5-3-4-6-16(13)25-17/h3-8,10H,9H2,1-2H3,(H,19,23)
InChI=1S/C18H16N4O3/c1-11(23)19-9-12-10-22(21-20-12)15-8-17-14(7-18(15)24-2)13-5-3-4-6-16(13)25-17/h3-8,10H,9H2,1-2H3,(H,19,23)
SMILES: CC(=O)NCc1cn(nn1)c2cc3c(cc2OC)c4ccccc4o3
CC(=O)NCc1cn(nn1)c2cc3c(cc2OC)c4ccccc4o3
Biounit #1
homo-dimer
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Biounit #2
homo-dimer
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Biounit #3
homo-dimer
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Biounit #4
homo-dimer
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Model
Reference
100%