2025-01-18_00000353|ligand|9MD0

Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02 in complex with boronate inhibitor VNRX-6752; X-ray diffraction 2.61Å
Protein #1 330 residues (98% resolved)

GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSAMKPFTIAKALDSGKVDATDTFNTLPYKIGSATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGETAGLLRSWRRWQKIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGTGTAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV

GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSAMKPFTIAKALDSGKVDATDTFNTLPYKIGSATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGETAGLLRSWRRWQKIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGTGTAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV
Non polymer #2 A1BJB

InChI=1S/C25H25BN4O10/c1-2-29-10-11-30(22(33)21(29)32)25(38)28-18(13-6-8-14(9-7-13)23(34)35)20(31)27-17-12-15-4-3-5-16(24(36)37)19(15)40-26(17)39/h3-9,17-18,39H,2,10-12H2,1H3,(H,27,31)(H,28,38)(H,34,35)(H,36,37)/t17-,18+/m0/s1

B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)[C@@H](c3ccc(cc3)C(=O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O
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Reference