5F1V
biomimetic design results in a potent allosteric inhibitor of dihydrodipicolinate synthase from Campylobacter jejuni
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0008700 | molecular_function | 4-hydroxy-2-oxoglutarate aldolase activity |
| A | 0008840 | molecular_function | 4-hydroxy-tetrahydrodipicolinate synthase activity |
| A | 0009085 | biological_process | lysine biosynthetic process |
| A | 0009089 | biological_process | lysine biosynthetic process via diaminopimelate |
| A | 0009436 | biological_process | glyoxylate catabolic process |
| A | 0016829 | molecular_function | lyase activity |
| A | 0019877 | biological_process | diaminopimelate biosynthetic process |
| A | 0044281 | biological_process | small molecule metabolic process |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0008700 | molecular_function | 4-hydroxy-2-oxoglutarate aldolase activity |
| B | 0008840 | molecular_function | 4-hydroxy-tetrahydrodipicolinate synthase activity |
| B | 0009085 | biological_process | lysine biosynthetic process |
| B | 0009089 | biological_process | lysine biosynthetic process via diaminopimelate |
| B | 0009436 | biological_process | glyoxylate catabolic process |
| B | 0016829 | molecular_function | lyase activity |
| B | 0019877 | biological_process | diaminopimelate biosynthetic process |
| B | 0044281 | biological_process | small molecule metabolic process |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0008700 | molecular_function | 4-hydroxy-2-oxoglutarate aldolase activity |
| C | 0008840 | molecular_function | 4-hydroxy-tetrahydrodipicolinate synthase activity |
| C | 0009085 | biological_process | lysine biosynthetic process |
| C | 0009089 | biological_process | lysine biosynthetic process via diaminopimelate |
| C | 0009436 | biological_process | glyoxylate catabolic process |
| C | 0016829 | molecular_function | lyase activity |
| C | 0019877 | biological_process | diaminopimelate biosynthetic process |
| C | 0044281 | biological_process | small molecule metabolic process |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0008700 | molecular_function | 4-hydroxy-2-oxoglutarate aldolase activity |
| D | 0008840 | molecular_function | 4-hydroxy-tetrahydrodipicolinate synthase activity |
| D | 0009085 | biological_process | lysine biosynthetic process |
| D | 0009089 | biological_process | lysine biosynthetic process via diaminopimelate |
| D | 0009436 | biological_process | glyoxylate catabolic process |
| D | 0016829 | molecular_function | lyase activity |
| D | 0019877 | biological_process | diaminopimelate biosynthetic process |
| D | 0044281 | biological_process | small molecule metabolic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 13 |
| Details | binding site for residue 3VN A 301 |
| Chain | Residue |
| A | VAL67 |
| A | HOH444 |
| B | ASP227 |
| B | LYS231 |
| B | GLU232 |
| A | CYS70 |
| A | LYS71 |
| A | THR73 |
| A | LYS74 |
| A | LYS76 |
| A | GLY100 |
| A | ASP102 |
| A | HOH437 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | binding site for residue PGE A 302 |
| Chain | Residue |
| A | GLN117 |
| A | TYR120 |
| A | ASP150 |
| A | THR151 |
| A | LYS154 |
| D | GLU267 |
| site_id | AC3 |
| Number of Residues | 1 |
| Details | binding site for residue EDO A 303 |
| Chain | Residue |
| A | LYS204 |
| site_id | AC4 |
| Number of Residues | 18 |
| Details | binding site for residue 3VN A 304 |
| Chain | Residue |
| A | SER51 |
| A | ALA52 |
| A | LEU54 |
| A | HIS56 |
| A | HIS59 |
| A | ASN84 |
| A | GLU88 |
| A | TYR110 |
| A | HOH430 |
| A | HOH433 |
| A | HOH445 |
| C | SER51 |
| C | ALA52 |
| C | LEU54 |
| C | HIS59 |
| C | ASN84 |
| C | GLU88 |
| C | TYR110 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue PGE B 301 |
| Chain | Residue |
| B | GLN117 |
| B | TYR120 |
| B | THR151 |
| B | LYS154 |
| B | HOH457 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | binding site for residue EDO B 302 |
| Chain | Residue |
| B | ALA263 |
| B | ILE295 |
| B | GLY297 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | binding site for residue EDO B 303 |
| Chain | Residue |
| B | HIS223 |
| B | PHE224 |
| site_id | AC8 |
| Number of Residues | 1 |
| Details | binding site for residue EDO B 304 |
| Chain | Residue |
| B | LYS94 |
| site_id | AC9 |
| Number of Residues | 19 |
| Details | binding site for residue 3VN B 305 |
| Chain | Residue |
| B | SER51 |
| B | ALA52 |
| B | LEU54 |
| B | HIS56 |
| B | HIS59 |
| B | ASN84 |
| B | GLU88 |
| B | TYR110 |
| B | HOH411 |
| B | HOH421 |
| B | HOH469 |
| D | SER51 |
| D | ALA52 |
| D | LEU54 |
| D | HIS59 |
| D | ASN84 |
| D | GLU88 |
| D | TYR110 |
| D | HOH466 |
| site_id | AD1 |
| Number of Residues | 3 |
| Details | binding site for residue EDO C 301 |
| Chain | Residue |
| B | TYR261 |
| B | HOH427 |
| C | LYS292 |
| site_id | AD2 |
| Number of Residues | 3 |
| Details | binding site for residue EDO C 302 |
| Chain | Residue |
| C | ALA263 |
| C | ILE295 |
| C | GLY297 |
| site_id | AD3 |
| Number of Residues | 3 |
| Details | binding site for residue GOL C 303 |
| Chain | Residue |
| A | LEU273 |
| C | THR86 |
| C | HIS87 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue PGE D 301 |
| Chain | Residue |
| D | GLN117 |
| D | TYR120 |
| D | ASP150 |
| D | THR151 |
| D | LYS154 |
| site_id | AD5 |
| Number of Residues | 5 |
| Details | binding site for residue EDO D 302 |
| Chain | Residue |
| D | GLU146 |
| D | SER148 |
| D | THR149 |
| D | LYS174 |
| D | HOH403 |
| site_id | AD6 |
| Number of Residues | 2 |
| Details | binding site for residue EDO D 303 |
| Chain | Residue |
| D | LYS32 |
| D | THR69 |
| site_id | AD7 |
| Number of Residues | 1 |
| Details | binding site for residue EDO D 304 |
| Chain | Residue |
| D | HIS223 |
| site_id | AD8 |
| Number of Residues | 9 |
| Details | binding site for residue 3VN D 305 |
| Chain | Residue |
| D | CYS70 |
| D | LYS71 |
| D | THR73 |
| D | LYS76 |
| D | GLY100 |
| D | ALA101 |
| D | ASP102 |
| D | ILE132 |
| D | HOH401 |
Functional Information from PROSITE/UniProt
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor/acceptor => ECO:0000255|HAMAP-Rule:MF_00418 |
| Chain | Residue | Details |
| A | TYR137 | |
| B | TYR137 | |
| C | TYR137 | |
| D | TYR137 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Schiff-base intermediate with substrate => ECO:0000255|HAMAP-Rule:MF_00418 |
| Chain | Residue | Details |
| A | KPI166 | |
| B | KPI166 | |
| C | KPI166 | |
| D | KPI166 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00418 |
| Chain | Residue | Details |
| C | THR48 | |
| C | ILE207 | |
| D | THR48 | |
| D | ILE207 | |
| A | THR48 | |
| A | ILE207 | |
| B | THR48 | |
| B | ILE207 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | SITE: Part of a proton relay during catalysis => ECO:0000255|HAMAP-Rule:MF_00418 |
| Chain | Residue | Details |
| C | THR47 | |
| C | TYR111 | |
| D | THR47 | |
| D | TYR111 | |
| A | THR47 | |
| A | TYR111 | |
| B | THR47 | |
| B | TYR111 |
