2026-11-07_00000065|ligand|30EJ

2-heptyl-4(1H)-quinolone synthase PqsBC in complex with compound 33; X-ray diffraction 2.06Å
Protein #1 365 residues (97% resolved)

MGHHHHHHAENLYFQGHMHKVKLAAITCELPARSYENDDPVFAAVPDLSESWWQFWGVNRRGYFDPRNGENEFSLVVRAAERLLRSSDTAPDSVDMLICSASSPIMTDAGDVLPDLRGRLYPRMANVLSKQLGLSRALPLDSQMECASFLLNLRLAASMIRQGKAEKVLVVCSEYISNLLDFTSRTSTLFADGCAVALLTRGDDDSCDLLASAEHSDATFYEVATGRWRLPENPTGEAKPRLYFSLFSDGQNKMASFVPTNVPIAMRRALEKAGLGSDDIDYFVFHQPAPFLVKAWAEGIGARPEQYQLTMGDTGVMISVSIPYTLMTGLREGKIRPGDRIVMAGAATGWGFAAQVWQLGEVLVC

MGHHHHHHAENLYFQGHMHKVKLAAITCELPARSYENDDPVFAAVPDLSESWWQFWGVNRRGYFDPRNGENEFSLVVRAAERLLRSSDTAPDSVDMLICSASSPIMTDAGDVLPDLRGRLYPRMANVLSKQLGLSRALPLDSQMECASFLLNLRLAASMIRQGKAEKVLVVCSEYISNLLDFTSRTSTLFADGCAVALLTRGDDDSCDLLASAEHSDATFYEVATGRWRLPENPTGEAKPRLYFSLFSDGQNKMASFVPTNVPIAMRRALEKAGLGSDDIDYFVFHQPAPFLVKAWAEGIGARPEQYQLTMGDTGVMISVSIPYTLMTGLREGKIRPGDRIVMAGAATGWGFAAQVWQLGEVLVC
Protein #2 283 residues (99% resolved)

MLIQAVGVNLPPSYVCLEGPLGGERPRAQGDEMLMQRLLPAVREALDEAAVKPEEIDLIVGLALSPDHLIENRDIMAPKIGHPLQKVLGANRAHVFDLTDSSLARALYVVDTLASDQGYRNVLVVRGESSQGLEVDSESGFALADGALALLCRPTGKAAFRRGALGGDPAQEWLPLSIPLNTDIRQVGDVKGHLNLPAQPGLPEAVRAGFTRLAGDFPQLNWVREEWFGQGRPDGRCLGPFELASQLRAAQRDRLDELLLISFDPFGMVVEGVTLELAGEAHA

MLIQAVGVNLPPSYVCLEGPLGGERPRAQGDEMLMQRLLPAVREALDEAAVKPEEIDLIVGLALSPDHLIENRDIMAPKIGHPLQKVLGANRAHVFDLTDSSLARALYVVDTLASDQGYRNVLVVRGESSQGLEVDSESGFALADGALALLCRPTGKAAFRRGALGGDPAQEWLPLSIPLNTDIRQVGDVKGHLNLPAQPGLPEAVRAGFTRLAGDFPQLNWVREEWFGQGRPDGRCLGPFELASQLRAAQRDRLDELLLISFDPFGMVVEGVTLELAGEAHA
Non polymer #3 A1J5V

InChI=1S/C11H7ClF2N2OS/c12-4-10(17)16-11-15-9(5-18-11)6-1-2-7(13)8(14)3-6/h1-3,5H,4H2,(H,15,16,17)

c1cc(c(cc1c2csc(n2)NC(=O)CCl)F)F
Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #5 EDO

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

C(CO)O
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Reference