2025-03-22_00000317|ligand|9MY6

Structure of the BasE double mutant V336A/S247C, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-fluoro salicylic Acid; X-ray diffraction 2.07Å
Protein #1 562 residues (78% resolved)

MGSSHHHHHSSGENLYFQGHMKKQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGGSTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSCPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQVPEVLNCKLQQAFGMAEGLVNYTRLDDSDEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIKDQINRGGEKIASEEIEKLILLHPEVMHAALVAIVDEQFGEKSCAFIVSRNPELKAVVLRRHLMELGIAQYKLPDQIKLIESLPLTAVGKVDKKQLRSILNTSTTS

MGSSHHHHHSSGENLYFQGHMKKQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGGSTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSCPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQVPEVLNCKLQQAFGMAEGLVNYTRLDDSDEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIKDQINRGGEKIASEEIEKLILLHPEVMHAALVAIVDEQFGEKSCAFIVSRNPELKAVVLRRHLMELGIAQYKLPDQIKLIESLPLTAVGKVDKKQLRSILNTSTTS
Non polymer #2 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #3 EDO

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

C(CO)O
Non polymer #4 OOI

InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

c1cc(c(cc1F)O)C(=O)O
Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference