1NXY
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE K A 1 |
| Chain | Residue |
| A | MET211 |
| A | ALA213 |
| A | ASP214 |
| A | ASP233 |
| site_id | AC2 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE SM2 A 500 |
| Chain | Residue |
| A | HIS158 |
| A | GLU166 |
| A | ASN170 |
| A | SER235 |
| A | GLY236 |
| A | ALA237 |
| A | ARG244 |
| A | HOH556 |
| A | HOH815 |
| A | HOH816 |
| A | HOH868 |
| A | HOH904 |
| A | HOH905 |
| A | HOH906 |
| A | HOH913 |
| A | HOH926 |
| A | MET69 |
| A | SER70 |
| A | TYR105 |
| A | SER130 |
| A | ASN132 |
| site_id | AC3 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE SM2 A 501 |
| Chain | Residue |
| A | ARG161 |
| A | ASN175 |
| A | ASP176 |
| A | GLU177 |
| A | ARG178 |
| A | ARG241 |
| A | GLY267 |
| A | SER268 |
| A | GLN269 |
| A | HOH847 |
| A | HOH903 |
| A | HOH925 |
Functional Information from PROSITE/UniProt
| site_id | PS00146 |
| Number of Residues | 16 |
| Details | BETA_LACTAMASE_A Beta-lactamase class-A active site. FpMMSTfKvllCGAVL |
| Chain | Residue | Details |
| A | PHE66-LEU81 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Nucleophile; acyl-ester intermediate","evidences":[{"source":"PubMed","id":"9485412","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"9485412","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Proton donor","evidences":[{"source":"PubMed","id":"9485412","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | Binding site: {} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1btl |
| Chain | Residue | Details |
| A | GLU166 | |
| A | LYS73 | |
| A | SER130 | |
| A | SER70 |
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 2 |
| Chain | Residue | Details |
| A | SER70 | electrostatic stabiliser |
| A | LYS73 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | SER130 | activator, electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | GLU166 | activator, electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | LYS234 | electrostatic stabiliser |
| A | ALA237 | electrostatic stabiliser, hydrogen bond donor |
