2025-01-18_00000011
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ligand
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8RWR
KPC-2 G89D/E166Q Mutant in Complex with Imipenem;
X-ray diffraction 1.03Å
Protein #1
290 residues (93% resolved)
Raw Sequence ...
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQADLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWQLELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ
Canonical Sequence ...
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQADLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWQLELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ
Non polymer #2
A1H3N
InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
SMILES: [H]/N=C/NCCS[C@@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
[H]/N=C/NCCS[C@@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
Non polymer #3
A1H3O
InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10+/m1/s1
InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10+/m1/s1
SMILES: [H]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
[H]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
Biounit #1
monomer
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Model
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