2W9S
Staphylococcus aureus S1:DHFR in complex with trimethoprim
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0004146 | molecular_function | dihydrofolate reductase activity |
A | 0005829 | cellular_component | cytosol |
A | 0006730 | biological_process | one-carbon metabolic process |
A | 0016491 | molecular_function | oxidoreductase activity |
A | 0031427 | biological_process | response to methotrexate |
A | 0046452 | biological_process | dihydrofolate metabolic process |
A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
A | 0046655 | biological_process | folic acid metabolic process |
A | 0046677 | biological_process | response to antibiotic |
A | 0050661 | molecular_function | NADP binding |
B | 0004146 | molecular_function | dihydrofolate reductase activity |
B | 0005829 | cellular_component | cytosol |
B | 0006730 | biological_process | one-carbon metabolic process |
B | 0016491 | molecular_function | oxidoreductase activity |
B | 0031427 | biological_process | response to methotrexate |
B | 0046452 | biological_process | dihydrofolate metabolic process |
B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
B | 0046655 | biological_process | folic acid metabolic process |
B | 0046677 | biological_process | response to antibiotic |
B | 0050661 | molecular_function | NADP binding |
C | 0004146 | molecular_function | dihydrofolate reductase activity |
C | 0005829 | cellular_component | cytosol |
C | 0006730 | biological_process | one-carbon metabolic process |
C | 0016491 | molecular_function | oxidoreductase activity |
C | 0031427 | biological_process | response to methotrexate |
C | 0046452 | biological_process | dihydrofolate metabolic process |
C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
C | 0046655 | biological_process | folic acid metabolic process |
C | 0046677 | biological_process | response to antibiotic |
C | 0050661 | molecular_function | NADP binding |
D | 0004146 | molecular_function | dihydrofolate reductase activity |
D | 0005829 | cellular_component | cytosol |
D | 0006730 | biological_process | one-carbon metabolic process |
D | 0016491 | molecular_function | oxidoreductase activity |
D | 0031427 | biological_process | response to methotrexate |
D | 0046452 | biological_process | dihydrofolate metabolic process |
D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
D | 0046655 | biological_process | folic acid metabolic process |
D | 0046677 | biological_process | response to antibiotic |
D | 0050661 | molecular_function | NADP binding |
E | 0004146 | molecular_function | dihydrofolate reductase activity |
E | 0005829 | cellular_component | cytosol |
E | 0006730 | biological_process | one-carbon metabolic process |
E | 0016491 | molecular_function | oxidoreductase activity |
E | 0031427 | biological_process | response to methotrexate |
E | 0046452 | biological_process | dihydrofolate metabolic process |
E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
E | 0046655 | biological_process | folic acid metabolic process |
E | 0046677 | biological_process | response to antibiotic |
E | 0050661 | molecular_function | NADP binding |
F | 0004146 | molecular_function | dihydrofolate reductase activity |
F | 0005829 | cellular_component | cytosol |
F | 0006730 | biological_process | one-carbon metabolic process |
F | 0016491 | molecular_function | oxidoreductase activity |
F | 0031427 | biological_process | response to methotrexate |
F | 0046452 | biological_process | dihydrofolate metabolic process |
F | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
F | 0046655 | biological_process | folic acid metabolic process |
F | 0046677 | biological_process | response to antibiotic |
F | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE GOL A 1158 |
Chain | Residue |
A | ARG12 |
A | TYR126 |
D | GLN118 |
site_id | AC2 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE GOL E 1158 |
Chain | Residue |
E | ARG44 |
E | THR63 |
E | ASN64 |
site_id | AC3 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE GOL B 1158 |
Chain | Residue |
B | ARG12 |
B | TYR126 |
F | GLN118 |
site_id | AC4 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE GOL C 1158 |
Chain | Residue |
C | ARG12 |
C | TYR126 |
E | GLN118 |
site_id | AC5 |
Number of Residues | 6 |
Details | BINDING SITE FOR RESIDUE GOL E 1159 |
Chain | Residue |
E | ASN18 |
E | ALA43 |
E | GLY94 |
E | GLN95 |
E | THR96 |
E | THR121 |
site_id | AC6 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE GOL F 1158 |
Chain | Residue |
F | ASN18 |
F | ALA43 |
F | GLY94 |
F | GLN95 |
F | THR96 |
site_id | AC7 |
Number of Residues | 28 |
Details | BINDING SITE FOR RESIDUE NDP A 1159 |
Chain | Residue |
A | VAL6 |
A | ALA7 |
A | ILE14 |
A | GLY15 |
A | TYR16 |
A | ASN18 |
A | GLN19 |
A | LEU20 |
A | ALA43 |
A | ARG44 |
A | LYS45 |
A | THR46 |
A | LEU62 |
A | THR63 |
A | ASN64 |
A | GLN65 |
A | ASN77 |
A | PHE92 |
A | GLY94 |
A | GLN95 |
A | THR96 |
A | TYR98 |
A | TOP1160 |
A | HOH2005 |
A | HOH2022 |
A | HOH2038 |
A | HOH2039 |
A | HOH2040 |
site_id | AC8 |
Number of Residues | 29 |
Details | BINDING SITE FOR RESIDUE NDP B 1159 |
Chain | Residue |
B | VAL6 |
B | ALA7 |
B | ILE14 |
B | GLY15 |
B | TYR16 |
B | ASN18 |
B | GLN19 |
B | LEU20 |
B | ALA43 |
B | ARG44 |
B | LYS45 |
B | THR46 |
B | LEU62 |
B | THR63 |
B | ASN64 |
B | GLN65 |
B | ASN77 |
B | PHE92 |
B | GLY94 |
B | GLN95 |
B | THR96 |
B | TYR98 |
B | THR121 |
B | TOP1160 |
B | HOH2041 |
B | HOH2042 |
B | HOH2043 |
B | HOH2044 |
B | HOH2045 |
site_id | AC9 |
Number of Residues | 28 |
Details | BINDING SITE FOR RESIDUE NDP C 1159 |
Chain | Residue |
C | GLN95 |
C | THR96 |
C | TYR98 |
C | TOP1160 |
C | HOH2004 |
C | HOH2022 |
C | HOH2041 |
C | HOH2043 |
C | HOH2044 |
C | VAL6 |
C | ALA7 |
C | ILE14 |
C | GLY15 |
C | TYR16 |
C | ASN18 |
C | GLN19 |
C | LEU20 |
C | ALA43 |
C | ARG44 |
C | LYS45 |
C | THR46 |
C | LEU62 |
C | THR63 |
C | ASN64 |
C | GLN65 |
C | ASN77 |
C | PHE92 |
C | GLY94 |
site_id | BC1 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE TOP A 1160 |
Chain | Residue |
A | ILE5 |
A | VAL6 |
A | ALA7 |
A | LEU20 |
A | ASP27 |
A | ILE31 |
A | SER49 |
A | ILE50 |
A | PHE92 |
A | TYR98 |
A | NDP1159 |
A | HOH2016 |
A | HOH2029 |
A | HOH2041 |
site_id | BC2 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE TOP B 1160 |
Chain | Residue |
B | ILE5 |
B | VAL6 |
B | ALA7 |
B | LEU20 |
B | ASP27 |
B | ILE31 |
B | SER49 |
B | ILE50 |
B | PHE92 |
B | TYR98 |
B | NDP1159 |
B | HOH2019 |
B | HOH2030 |
B | HOH2047 |
site_id | BC3 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE TOP C 1160 |
Chain | Residue |
C | ILE5 |
C | VAL6 |
C | ALA7 |
C | LEU20 |
C | ASP27 |
C | ILE31 |
C | SER49 |
C | ILE50 |
C | PHE92 |
C | TYR98 |
C | NDP1159 |
C | HOH2030 |
C | HOH2045 |
C | HOH2046 |
site_id | BC4 |
Number of Residues | 11 |
Details | BINDING SITE FOR RESIDUE TOP D 1158 |
Chain | Residue |
D | ILE5 |
D | VAL6 |
D | ALA7 |
D | ASN18 |
D | LEU20 |
D | ASP27 |
D | ILE31 |
D | PHE92 |
D | TYR98 |
D | HOH2001 |
D | HOH2020 |
site_id | BC5 |
Number of Residues | 12 |
Details | BINDING SITE FOR RESIDUE TOP E 1160 |
Chain | Residue |
E | ILE5 |
E | VAL6 |
E | ALA7 |
E | ASN18 |
E | LEU20 |
E | ASP27 |
E | ILE31 |
E | PHE92 |
E | TYR98 |
E | THR111 |
E | HOH2001 |
E | HOH2005 |
site_id | BC6 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE TOP F 1159 |
Chain | Residue |
F | ILE5 |
F | VAL6 |
F | ALA7 |
F | ASN18 |
F | LEU20 |
F | ASP27 |
F | ILE31 |
F | PHE92 |
F | TYR98 |
Functional Information from PROSITE/UniProt
site_id | PS00075 |
Number of Residues | 23 |
Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGyqnqLPWhlpn.DlkhIkqlT |
Chain | Residue | Details |
A | VAL13-THR35 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 24 |
Details | BINDING: BINDING => ECO:0000305|PubMed:19280600 |
Chain | Residue | Details |
A | ILE5 | |
C | ASP27 | |
C | ARG57 | |
C | THR111 | |
D | ILE5 | |
D | ASP27 | |
D | ARG57 | |
D | THR111 | |
E | ILE5 | |
E | ASP27 | |
E | ARG57 | |
A | ASP27 | |
E | THR111 | |
F | ILE5 | |
F | ASP27 | |
F | ARG57 | |
F | THR111 | |
A | ARG57 | |
A | THR111 | |
B | ILE5 | |
B | ASP27 | |
B | ARG57 | |
B | THR111 | |
C | ILE5 |
site_id | SWS_FT_FI2 |
Number of Residues | 30 |
Details | BINDING: BINDING => ECO:0000269|PubMed:19280600 |
Chain | Residue | Details |
A | VAL6 | |
B | PHE92 | |
C | VAL6 | |
C | ILE14 | |
C | ALA43 | |
C | LEU62 | |
C | PHE92 | |
D | VAL6 | |
D | ILE14 | |
D | ALA43 | |
D | LEU62 | |
A | ILE14 | |
D | PHE92 | |
E | VAL6 | |
E | ILE14 | |
E | ALA43 | |
E | LEU62 | |
E | PHE92 | |
F | VAL6 | |
F | ILE14 | |
F | ALA43 | |
F | LEU62 | |
A | ALA43 | |
F | PHE92 | |
A | LEU62 | |
A | PHE92 | |
B | VAL6 | |
B | ILE14 | |
B | ALA43 | |
B | LEU62 |
Catalytic Information from CSA
site_id | CSA1 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
A | LEU20 | |
A | ASP27 |
site_id | CSA2 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
B | LEU20 | |
B | ASP27 |
site_id | CSA3 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
C | LEU20 | |
C | ASP27 |
site_id | CSA4 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
D | LEU20 | |
D | ASP27 |
site_id | CSA5 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
E | LEU20 | |
E | ASP27 |
site_id | CSA6 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
F | LEU20 | |
F | ASP27 |