4HYP
Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003677 | molecular_function | DNA binding |
| A | 0003918 | molecular_function | DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0006265 | biological_process | DNA topological change |
| B | 0003677 | molecular_function | DNA binding |
| B | 0003918 | molecular_function | DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0006265 | biological_process | DNA topological change |
| C | 0003677 | molecular_function | DNA binding |
| C | 0003918 | molecular_function | DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity |
| C | 0005524 | molecular_function | ATP binding |
| C | 0006265 | biological_process | DNA topological change |
| D | 0003677 | molecular_function | DNA binding |
| D | 0003918 | molecular_function | DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity |
| D | 0005524 | molecular_function | ATP binding |
| D | 0006265 | biological_process | DNA topological change |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 1A1 A 301 |
| Chain | Residue |
| A | VAL43 |
| A | ILE94 |
| A | PHE104 |
| A | ARG140 |
| A | THR169 |
| A | HOH426 |
| A | HOH436 |
| A | ASN46 |
| A | GLU50 |
| A | VAL71 |
| A | ASP73 |
| A | ARG76 |
| A | GLY77 |
| A | ILE78 |
| A | PRO79 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 302 |
| Chain | Residue |
| A | GLU42 |
| A | ASP45 |
| A | GLY118 |
| A | LEU119 |
| A | VAL122 |
| A | HOH465 |
| site_id | AC3 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE 1A1 B 301 |
| Chain | Residue |
| B | VAL43 |
| B | ASN46 |
| B | ALA47 |
| B | GLU50 |
| B | VAL71 |
| B | ASP73 |
| B | ARG76 |
| B | GLY77 |
| B | ILE78 |
| B | PRO79 |
| B | ILE94 |
| B | PHE104 |
| B | ARG140 |
| B | THR169 |
| B | HOH420 |
| B | HOH440 |
| B | HOH479 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 302 |
| Chain | Residue |
| B | GLU42 |
| B | ASP45 |
| B | VAL122 |
| B | HOH472 |
| B | HOH473 |
| site_id | AC5 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE 1A1 C 301 |
| Chain | Residue |
| C | VAL43 |
| C | ASN46 |
| C | GLU50 |
| C | VAL71 |
| C | ASP73 |
| C | ARG76 |
| C | GLY77 |
| C | ILE78 |
| C | PRO79 |
| C | ILE94 |
| C | PHE104 |
| C | ARG140 |
| C | THR169 |
| C | HOH416 |
| C | HOH428 |
| C | HOH437 |
| C | HOH478 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 302 |
| Chain | Residue |
| C | GLU42 |
| C | ASP45 |
| C | LEU119 |
| C | VAL122 |
| C | HOH477 |
| site_id | AC7 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1A1 D 301 |
| Chain | Residue |
| D | VAL43 |
| D | ASN46 |
| D | ALA47 |
| D | GLU50 |
| D | ASP73 |
| D | ARG76 |
| D | ILE78 |
| D | PRO79 |
| D | ARG140 |
| D | THR169 |
| D | HOH402 |
| D | HOH407 |
| D | HOH441 |
| D | HOH456 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG D 302 |
| Chain | Residue |
| D | GLU42 |
| D | ASP45 |
| D | VAL122 |
| D | HOH472 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Proton acceptor (ATPase activity)","evidences":[{"source":"PubMed","id":"10734094","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"8248233","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 32 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10734094","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25202966","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25849408","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 24 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"25849408","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
