2026-01-31_00000293|ligand|9Z5T

Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin-resistant strain H041 in complex with boronate inhibitor VNRX-14079; X-ray diffraction 2.10Å
Protein #1 330 residues (97% resolved)

GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSVMKPFPIAKALDSGKVDTTDTFNTLPYKIGPATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGESAGVLRNWRKWRPIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGSGIAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV

GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSVMKPFPIAKALDSGKVDTTDTFNTLPYKIGPATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGESAGVLRNWRKWRPIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGSGIAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV
Non polymer #2 A1C02

InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1

B1([C@H](Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)[C@@H](c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O
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Reference