6JN4
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005829 | cellular_component | cytosol |
| A | 0008800 | molecular_function | beta-lactamase activity |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0017001 | biological_process | antibiotic catabolic process |
| A | 0030655 | biological_process | beta-lactam antibiotic catabolic process |
| A | 0046677 | biological_process | response to antibiotic |
| B | 0005829 | cellular_component | cytosol |
| B | 0008800 | molecular_function | beta-lactamase activity |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0017001 | biological_process | antibiotic catabolic process |
| B | 0030655 | biological_process | beta-lactam antibiotic catabolic process |
| B | 0046677 | biological_process | response to antibiotic |
| C | 0005829 | cellular_component | cytosol |
| C | 0008800 | molecular_function | beta-lactamase activity |
| C | 0016787 | molecular_function | hydrolase activity |
| C | 0017001 | biological_process | antibiotic catabolic process |
| C | 0030655 | biological_process | beta-lactam antibiotic catabolic process |
| C | 0046677 | biological_process | response to antibiotic |
| D | 0005829 | cellular_component | cytosol |
| D | 0008800 | molecular_function | beta-lactamase activity |
| D | 0016787 | molecular_function | hydrolase activity |
| D | 0017001 | biological_process | antibiotic catabolic process |
| D | 0030655 | biological_process | beta-lactam antibiotic catabolic process |
| D | 0046677 | biological_process | response to antibiotic |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 12 |
| Details | binding site for residue BX9 A 301 |
| Chain | Residue |
| A | CYS69 |
| A | CYS238 |
| A | ACY304 |
| A | HOH598 |
| A | SER70 |
| A | LYS73 |
| A | TRP105 |
| A | SER130 |
| A | ASN132 |
| A | GLU166 |
| A | ASN170 |
| A | THR237 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue ACT A 302 |
| Chain | Residue |
| A | ARG256 |
| A | LEU290 |
| A | GLY291 |
| A | HOH425 |
| A | HOH525 |
| C | ARG164 |
| C | ARG178 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | binding site for residue ACY A 303 |
| Chain | Residue |
| A | SER275 |
| A | GLU276 |
| A | ALA277 |
| D | LYS273 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | binding site for residue ACY A 304 |
| Chain | Residue |
| A | SER70 |
| A | SER130 |
| A | THR216 |
| A | THR235 |
| A | GLY236 |
| A | THR237 |
| A | BX9301 |
| A | HOH450 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue PEG A 305 |
| Chain | Residue |
| A | LYS140 |
| A | PEG306 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | binding site for residue PEG A 306 |
| Chain | Residue |
| A | VAL103 |
| A | TRP165 |
| A | PEG305 |
| site_id | AC7 |
| Number of Residues | 13 |
| Details | binding site for residue BX9 B 301 |
| Chain | Residue |
| B | CYS69 |
| B | SER70 |
| B | TRP105 |
| B | SER130 |
| B | ASN132 |
| B | GLU166 |
| B | LEU167 |
| B | ASN170 |
| B | THR237 |
| B | CYS238 |
| B | ACY303 |
| B | HOH401 |
| B | HOH575 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue ACT B 302 |
| Chain | Residue |
| B | SER275 |
| B | GLU276 |
| B | ALA277 |
| B | HOH448 |
| B | HOH505 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | binding site for residue ACY B 303 |
| Chain | Residue |
| B | SER70 |
| B | SER130 |
| B | THR216 |
| B | LYS234 |
| B | THR235 |
| B | GLY236 |
| B | THR237 |
| B | BX9301 |
| B | HOH408 |
| site_id | AD1 |
| Number of Residues | 4 |
| Details | binding site for residue PEG B 304 |
| Chain | Residue |
| B | GLN191 |
| B | LYS192 |
| B | PEG305 |
| B | HOH510 |
| site_id | AD2 |
| Number of Residues | 5 |
| Details | binding site for residue PEG B 305 |
| Chain | Residue |
| B | THR51 |
| B | PEG304 |
| B | HOH402 |
| B | HOH404 |
| B | HOH509 |
| site_id | AD3 |
| Number of Residues | 3 |
| Details | binding site for residue PEG B 306 |
| Chain | Residue |
| B | ASN218 |
| B | VAL225 |
| B | PEG307 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue PEG B 307 |
| Chain | Residue |
| B | LYS111 |
| B | TYR129 |
| B | PEG306 |
| site_id | AD5 |
| Number of Residues | 10 |
| Details | binding site for residue BX9 C 301 |
| Chain | Residue |
| C | CYS69 |
| C | SER70 |
| C | LYS73 |
| C | SER130 |
| C | ASN132 |
| C | GLU166 |
| C | ASN170 |
| C | THR237 |
| C | CYS238 |
| C | ACY303 |
| site_id | AD6 |
| Number of Residues | 3 |
| Details | binding site for residue ACT C 302 |
| Chain | Residue |
| C | SER275 |
| C | GLU276 |
| C | ALA277 |
| site_id | AD7 |
| Number of Residues | 9 |
| Details | binding site for residue ACY C 303 |
| Chain | Residue |
| C | BX9301 |
| C | SER70 |
| C | SER130 |
| C | THR216 |
| C | ARG220 |
| C | LYS234 |
| C | THR235 |
| C | GLY236 |
| C | THR237 |
| site_id | AD8 |
| Number of Residues | 3 |
| Details | binding site for residue PEG C 304 |
| Chain | Residue |
| B | ALA88 |
| C | GLN85 |
| C | HOH473 |
| site_id | AD9 |
| Number of Residues | 5 |
| Details | binding site for residue PEG C 305 |
| Chain | Residue |
| C | MET49 |
| C | GLN191 |
| C | HOH407 |
| C | HOH469 |
| D | ASN100 |
| site_id | AE1 |
| Number of Residues | 12 |
| Details | binding site for residue BX9 D 301 |
| Chain | Residue |
| D | CYS69 |
| D | SER70 |
| D | LYS73 |
| D | TRP105 |
| D | SER130 |
| D | ASN132 |
| D | GLU166 |
| D | ASN170 |
| D | THR237 |
| D | CYS238 |
| D | ACY303 |
| D | HOH508 |
| site_id | AE2 |
| Number of Residues | 2 |
| Details | binding site for residue ACT D 302 |
| Chain | Residue |
| D | GLU276 |
| D | ALA277 |
| site_id | AE3 |
| Number of Residues | 6 |
| Details | binding site for residue ACY D 303 |
| Chain | Residue |
| D | SER70 |
| D | SER130 |
| D | LYS234 |
| D | THR235 |
| D | THR237 |
| D | BX9301 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Nucleophile; acyl-ester intermediate","evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0000312"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
