2024-03-16_00000202
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ligand
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8VEQ
Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae cephalosporin-resistant strain H041 in complex with azlocillin;
X-ray diffraction 2.40Å
Protein #1
330 residues (98% resolved)
Raw Sequence ...
GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSVMKPFPIAKALDSGKVDTTDTFNTLPYKIGPATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGESAGVLRNWRKWRPIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGSGIAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV
Canonical Sequence ...
GSGGALSLDQRIQTLAYEELNKAVEYHQAKAGTVVVLDARTGEILALVNTPGRNRAVTDMIEPGSVMKPFPIAKALDSGKVDTTDTFNTLPYKIGPATVQDTHVYPTLDVRGIMQKSSNVGTSKLSAMFTPKEMYDFYHDLGVGVRMHSGFPGESAGVLRNWRKWRPIEQATMSFGYGLQLSLLQLARAYTVLTHDGELLPVSFEKQAVAPKGKRVIKASTAKKVRELMVSVTEAGGSGIAGAVDGFDVGAKTGTARKLVNGRYVDYKHVATFIGFAPAKNPRVIVAVTIDEPTANGYYSGVVTGPVFKQVMGGSLNILGVSPTKPLTNV
Non polymer #2
59H
InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1
InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)C
CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)C
Biounit #1
monomer
Download coordinates
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Model
Reference
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