4RAB
Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0004422 | molecular_function | hypoxanthine phosphoribosyltransferase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006164 | biological_process | purine nucleotide biosynthetic process |
| A | 0006166 | biological_process | purine ribonucleoside salvage |
| A | 0006178 | biological_process | guanine salvage |
| A | 0016740 | molecular_function | transferase activity |
| A | 0016757 | molecular_function | glycosyltransferase activity |
| A | 0032263 | biological_process | GMP salvage |
| A | 0032264 | biological_process | IMP salvage |
| A | 0042802 | molecular_function | identical protein binding |
| A | 0043103 | biological_process | hypoxanthine salvage |
| A | 0044209 | biological_process | AMP salvage |
| A | 0045964 | biological_process | positive regulation of dopamine metabolic process |
| A | 0046038 | biological_process | GMP catabolic process |
| A | 0046040 | biological_process | IMP metabolic process |
| A | 0046100 | biological_process | hypoxanthine metabolic process |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0051289 | biological_process | protein homotetramerization |
| A | 0052657 | molecular_function | guanine phosphoribosyltransferase activity |
| A | 0070062 | cellular_component | extracellular exosome |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0000287 | molecular_function | magnesium ion binding |
| B | 0004422 | molecular_function | hypoxanthine phosphoribosyltransferase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006164 | biological_process | purine nucleotide biosynthetic process |
| B | 0006166 | biological_process | purine ribonucleoside salvage |
| B | 0006178 | biological_process | guanine salvage |
| B | 0016740 | molecular_function | transferase activity |
| B | 0016757 | molecular_function | glycosyltransferase activity |
| B | 0032263 | biological_process | GMP salvage |
| B | 0032264 | biological_process | IMP salvage |
| B | 0042802 | molecular_function | identical protein binding |
| B | 0043103 | biological_process | hypoxanthine salvage |
| B | 0044209 | biological_process | AMP salvage |
| B | 0045964 | biological_process | positive regulation of dopamine metabolic process |
| B | 0046038 | biological_process | GMP catabolic process |
| B | 0046040 | biological_process | IMP metabolic process |
| B | 0046100 | biological_process | hypoxanthine metabolic process |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0051289 | biological_process | protein homotetramerization |
| B | 0052657 | molecular_function | guanine phosphoribosyltransferase activity |
| B | 0070062 | cellular_component | extracellular exosome |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0000287 | molecular_function | magnesium ion binding |
| C | 0004422 | molecular_function | hypoxanthine phosphoribosyltransferase activity |
| C | 0005515 | molecular_function | protein binding |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0006164 | biological_process | purine nucleotide biosynthetic process |
| C | 0006166 | biological_process | purine ribonucleoside salvage |
| C | 0006178 | biological_process | guanine salvage |
| C | 0016740 | molecular_function | transferase activity |
| C | 0016757 | molecular_function | glycosyltransferase activity |
| C | 0032263 | biological_process | GMP salvage |
| C | 0032264 | biological_process | IMP salvage |
| C | 0042802 | molecular_function | identical protein binding |
| C | 0043103 | biological_process | hypoxanthine salvage |
| C | 0044209 | biological_process | AMP salvage |
| C | 0045964 | biological_process | positive regulation of dopamine metabolic process |
| C | 0046038 | biological_process | GMP catabolic process |
| C | 0046040 | biological_process | IMP metabolic process |
| C | 0046100 | biological_process | hypoxanthine metabolic process |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0051289 | biological_process | protein homotetramerization |
| C | 0052657 | molecular_function | guanine phosphoribosyltransferase activity |
| C | 0070062 | cellular_component | extracellular exosome |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0000287 | molecular_function | magnesium ion binding |
| D | 0004422 | molecular_function | hypoxanthine phosphoribosyltransferase activity |
| D | 0005515 | molecular_function | protein binding |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0006164 | biological_process | purine nucleotide biosynthetic process |
| D | 0006166 | biological_process | purine ribonucleoside salvage |
| D | 0006178 | biological_process | guanine salvage |
| D | 0016740 | molecular_function | transferase activity |
| D | 0016757 | molecular_function | glycosyltransferase activity |
| D | 0032263 | biological_process | GMP salvage |
| D | 0032264 | biological_process | IMP salvage |
| D | 0042802 | molecular_function | identical protein binding |
| D | 0043103 | biological_process | hypoxanthine salvage |
| D | 0044209 | biological_process | AMP salvage |
| D | 0045964 | biological_process | positive regulation of dopamine metabolic process |
| D | 0046038 | biological_process | GMP catabolic process |
| D | 0046040 | biological_process | IMP metabolic process |
| D | 0046100 | biological_process | hypoxanthine metabolic process |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0051289 | biological_process | protein homotetramerization |
| D | 0052657 | molecular_function | guanine phosphoribosyltransferase activity |
| D | 0070062 | cellular_component | extracellular exosome |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 3L3 A 301 |
| Chain | Residue |
| A | ASP137 |
| A | LEU192 |
| A | ASP193 |
| A | MG302 |
| A | PO4303 |
| A | HOH411 |
| A | HOH422 |
| A | THR138 |
| A | GLY139 |
| A | LYS140 |
| A | THR141 |
| A | LYS165 |
| A | LYS185 |
| A | PHE186 |
| A | VAL187 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 302 |
| Chain | Residue |
| A | GLU133 |
| A | ASP134 |
| A | ILE135 |
| A | 3L3301 |
| A | HOH430 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PO4 A 303 |
| Chain | Residue |
| A | LEU67 |
| A | LYS68 |
| A | GLY69 |
| A | ASP193 |
| A | ARG199 |
| A | 3L3301 |
| A | HOH429 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 3L3 B 301 |
| Chain | Residue |
| B | ILE135 |
| B | ASP137 |
| B | THR138 |
| B | GLY139 |
| B | LYS140 |
| B | THR141 |
| B | LYS165 |
| B | LYS185 |
| B | PHE186 |
| B | VAL187 |
| B | ASP193 |
| B | MG302 |
| B | PO4304 |
| B | HOH409 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG B 302 |
| Chain | Residue |
| B | GLU133 |
| B | ASP134 |
| B | 3L3301 |
| site_id | AC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE PO4 B 304 |
| Chain | Residue |
| B | LYS68 |
| B | GLY69 |
| B | ASP193 |
| B | ARG199 |
| B | 3L3301 |
| B | HOH420 |
| site_id | AC7 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE 3L3 C 301 |
| Chain | Residue |
| C | ILE135 |
| C | ASP137 |
| C | THR138 |
| C | GLY139 |
| C | LYS140 |
| C | THR141 |
| C | LYS165 |
| C | LYS185 |
| C | PHE186 |
| C | VAL187 |
| C | LEU192 |
| C | ASP193 |
| C | MG302 |
| C | MG303 |
| C | PO4304 |
| C | HOH415 |
| C | HOH421 |
| C | HOH429 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG C 302 |
| Chain | Residue |
| C | GLU133 |
| C | ASP134 |
| C | ILE135 |
| C | 3L3301 |
| C | HOH419 |
| C | HOH420 |
| C | HOH429 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG C 303 |
| Chain | Residue |
| C | ASP193 |
| C | 3L3301 |
| C | PO4304 |
| C | HOH421 |
| site_id | BC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PO4 C 304 |
| Chain | Residue |
| C | LYS68 |
| C | GLY69 |
| C | ASP193 |
| C | ARG199 |
| C | 3L3301 |
| C | MG303 |
| C | HOH419 |
| site_id | BC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 3L3 D 301 |
| Chain | Residue |
| D | HOH429 |
| D | HOH444 |
| D | ASP137 |
| D | THR138 |
| D | GLY139 |
| D | LYS140 |
| D | THR141 |
| D | LYS165 |
| D | LYS185 |
| D | PHE186 |
| D | VAL187 |
| D | LEU192 |
| D | ASP193 |
| D | PO4304 |
| D | HOH412 |
| site_id | BC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG D 302 |
| Chain | Residue |
| D | GLU133 |
| D | ASP134 |
| D | HOH429 |
| D | HOH430 |
| D | HOH431 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MG D 303 |
| Chain | Residue |
| D | ASP193 |
| D | PO4304 |
| site_id | BC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE PO4 D 304 |
| Chain | Residue |
| D | LEU67 |
| D | LYS68 |
| D | GLY69 |
| D | ASP193 |
| D | ARG199 |
| D | 3L3301 |
| D | MG303 |
| D | HOH430 |
Functional Information from PROSITE/UniProt
| site_id | PS00103 |
| Number of Residues | 13 |
| Details | PUR_PYR_PR_TRANSFER Purine/pyrimidine phosphoribosyl transferases signature. VLIVEDIIDTGkT |
| Chain | Residue | Details |
| A | VAL129-THR141 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 48 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"8044844","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Binding site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P00493","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"UniProtKB","id":"P27605","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate","evidences":[{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 5 |
| Details | M-CSA 48 |
| Chain | Residue | Details |
| A | GLU133 | attractive charge-charge interaction, electrostatic stabiliser |
| A | ASP134 | attractive charge-charge interaction, electrostatic stabiliser |
| A | ASP137 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | PHE186 | electrostatic stabiliser |
| A | ARG199 | electrostatic stabiliser |
| site_id | MCSA2 |
| Number of Residues | 5 |
| Details | M-CSA 48 |
| Chain | Residue | Details |
| B | GLU133 | attractive charge-charge interaction, electrostatic stabiliser |
| B | ASP134 | attractive charge-charge interaction, electrostatic stabiliser |
| B | ASP137 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | PHE186 | electrostatic stabiliser |
| B | ARG199 | electrostatic stabiliser |
| site_id | MCSA3 |
| Number of Residues | 5 |
| Details | M-CSA 48 |
| Chain | Residue | Details |
| C | GLU133 | attractive charge-charge interaction, electrostatic stabiliser |
| C | ASP134 | attractive charge-charge interaction, electrostatic stabiliser |
| C | ASP137 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | PHE186 | electrostatic stabiliser |
| C | ARG199 | electrostatic stabiliser |
| site_id | MCSA4 |
| Number of Residues | 5 |
| Details | M-CSA 48 |
| Chain | Residue | Details |
| D | GLU133 | attractive charge-charge interaction, electrostatic stabiliser |
| D | ASP134 | attractive charge-charge interaction, electrostatic stabiliser |
| D | ASP137 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | PHE186 | electrostatic stabiliser |
| D | ARG199 | electrostatic stabiliser |
