2024-07-06_00000094
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ligand
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8PGN
Crystal structure of the metallo-beta-lactamase VIM1 with 3169;
X-ray diffraction 1.12Å
Protein #1
266 residues (87% resolved)
Raw Sequence ...
MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE
Canonical Sequence ...
MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE
Non polymer #2
YRF
InChI=1S/C25H28FN5O6S/c1-13(31-12-16(37-25(31)34)11-30-9-15(27)10-30)17-4-3-5-18-21(23(24(32)33)28-22(17)18)14-6-7-20(19(26)8-14)29-38(2,35)36/h3-8,13,15-16,28-29H,9-12,27H2,1-2H3,(H,32,33)/t13-,16?/m0/s1
InChI=1S/C25H28FN5O6S/c1-13(31-12-16(37-25(31)34)11-30-9-15(27)10-30)17-4-3-5-18-21(23(24(32)33)28-22(17)18)14-6-7-20(19(26)8-14)29-38(2,35)36/h3-8,13,15-16,28-29H,9-12,27H2,1-2H3,(H,32,33)/t13-,16?/m0/s1
SMILES: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
Non polymer #3
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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Model
Reference
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