2025-03-22_00000316|ligand|9MY5

Structure of the BasE mutant V336A, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-methyl salicylic Acid; X-ray diffraction 2.39Å
Protein #1 562 residues (78% resolved)

MGSSHHHHHSSGENLYFQGHMKKQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGGSTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQVPEVLNCKLQQAFGMAEGLVNYTRLDDSDEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIKDQINRGGEKIASEEIEKLILLHPEVMHAALVAIVDEQFGEKSCAFIVSRNPELKAVVLRRHLMELGIAQYKLPDQIKLIESLPLTAVGKVDKKQLRSILNTSTTS

MGSSHHHHHSSGENLYFQGHMKKQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGGSTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQVPEVLNCKLQQAFGMAEGLVNYTRLDDSDEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIKDQINRGGEKIASEEIEKLILLHPEVMHAALVAIVDEQFGEKSCAFIVSRNPELKAVVLRRHLMELGIAQYKLPDQIKLIESLPLTAVGKVDKKQLRSILNTSTTS
Non polymer #2 A1BUB

InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

Cc1ccc(c(c1)O)C(=O)O
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
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Reference