4M2X
Mycobacterium tuberculosis dihydrofolate reductase complexed with trimetrexate (TMQ)
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 | 0046452 | biological_process | dihydrofolate metabolic process |
A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
A | 0046655 | biological_process | folic acid metabolic process |
A | 0050661 | molecular_function | NADP binding |
A | 0070401 | 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 | 0046452 | biological_process | dihydrofolate metabolic process |
C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
C | 0046655 | biological_process | folic acid metabolic process |
C | 0050661 | molecular_function | NADP binding |
C | 0070401 | 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 | 0046452 | biological_process | dihydrofolate metabolic process |
E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
E | 0046655 | biological_process | folic acid metabolic process |
E | 0050661 | molecular_function | NADP binding |
E | 0070401 | molecular_function | NADP+ binding |
G | 0004146 | molecular_function | dihydrofolate reductase activity |
G | 0005829 | cellular_component | cytosol |
G | 0006730 | biological_process | one-carbon metabolic process |
G | 0016491 | molecular_function | oxidoreductase activity |
G | 0046452 | biological_process | dihydrofolate metabolic process |
G | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
G | 0046655 | biological_process | folic acid metabolic process |
G | 0050661 | molecular_function | NADP binding |
G | 0070401 | molecular_function | NADP+ binding |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 31 |
Details | BINDING SITE FOR RESIDUE NDP A 201 |
Chain | Residue |
A | TRP6 |
A | ARG45 |
A | THR46 |
A | SER49 |
A | LEU65 |
A | SER66 |
A | ARG67 |
A | GLN68 |
A | GLY80 |
A | ILE94 |
A | GLY95 |
A | ALA7 |
A | GLY96 |
A | GLY97 |
A | GLN98 |
A | VAL99 |
A | TYR100 |
A | LEU102 |
A | ALA126 |
A | HIS157 |
A | TMQ202 |
A | ACT207 |
A | ILE14 |
A | PO4209 |
A | HOH312 |
A | GLY15 |
A | GLY18 |
A | ASP19 |
A | ILE20 |
A | GLY43 |
A | ARG44 |
site_id | AC2 |
Number of Residues | 17 |
Details | BINDING SITE FOR RESIDUE TMQ A 202 |
Chain | Residue |
A | ILE5 |
A | TRP6 |
A | ALA7 |
A | ILE20 |
A | ARG23 |
A | ASP27 |
A | GLN28 |
A | PHE31 |
A | LEU50 |
A | PRO51 |
A | ILE94 |
A | TYR100 |
A | THR113 |
A | NDP201 |
A | ACT203 |
A | HOH301 |
A | HOH312 |
site_id | AC3 |
Number of Residues | 6 |
Details | BINDING SITE FOR RESIDUE ACT A 203 |
Chain | Residue |
A | TRP22 |
A | ARG23 |
A | LEU24 |
A | ASP27 |
A | GLN28 |
A | TMQ202 |
site_id | AC4 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE ACT A 204 |
Chain | Residue |
A | THR10 |
A | GLU114 |
A | ARG152 |
G | ALA123 |
G | GLY124 |
G | ASP125 |
G | ACT205 |
site_id | AC5 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE ACT A 205 |
Chain | Residue |
A | GLN98 |
A | ACT207 |
site_id | AC6 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE ACT A 206 |
Chain | Residue |
A | GLY137 |
A | THR139 |
G | ARG121 |
site_id | AC7 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ACT A 207 |
Chain | Residue |
A | GLY124 |
A | NDP201 |
A | ACT205 |
A | PO4209 |
G | ACT204 |
site_id | AC8 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT A 208 |
Chain | Residue |
A | ARG16 |
A | ASP19 |
A | ILE20 |
A | PRO21 |
site_id | AC9 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE PO4 A 209 |
Chain | Residue |
A | GLY15 |
A | ARG16 |
A | GLY17 |
A | GLY18 |
A | ARG45 |
A | GLY124 |
A | ALA126 |
A | NDP201 |
A | ACT207 |
site_id | BC1 |
Number of Residues | 31 |
Details | BINDING SITE FOR RESIDUE NDP C 201 |
Chain | Residue |
C | ARG67 |
C | GLN68 |
C | GLY80 |
C | ILE94 |
C | GLY95 |
C | GLY96 |
C | GLY97 |
C | GLN98 |
C | VAL99 |
C | LEU102 |
C | ALA126 |
C | ARG136 |
C | HIS157 |
C | TMQ202 |
C | ACT204 |
C | ACT206 |
C | TRP6 |
C | ALA7 |
C | ILE14 |
C | GLY15 |
C | ARG16 |
C | GLY18 |
C | ASP19 |
C | ILE20 |
C | GLY43 |
C | ARG44 |
C | ARG45 |
C | THR46 |
C | SER49 |
C | LEU65 |
C | SER66 |
site_id | BC2 |
Number of Residues | 16 |
Details | BINDING SITE FOR RESIDUE TMQ C 202 |
Chain | Residue |
C | ILE5 |
C | TRP6 |
C | ALA7 |
C | ILE20 |
C | ARG23 |
C | ASP27 |
C | GLN28 |
C | PHE31 |
C | LEU50 |
C | PRO51 |
C | LEU57 |
C | ILE94 |
C | TYR100 |
C | THR113 |
C | NDP201 |
C | HOH309 |
site_id | BC3 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE ACT C 203 |
Chain | Residue |
C | TRP22 |
C | LEU24 |
C | ASP27 |
site_id | BC4 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE ACT C 204 |
Chain | Residue |
C | GLY18 |
C | NDP201 |
site_id | BC5 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE ACT C 205 |
Chain | Residue |
C | MET1 |
site_id | BC6 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ACT C 206 |
Chain | Residue |
C | GLN98 |
C | GLY124 |
C | ASP125 |
C | ALA126 |
C | NDP201 |
site_id | BC7 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE ACT C 207 |
Chain | Residue |
C | LEU131 |
C | ASP132 |
E | ARG121 |
site_id | BC8 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE ACT C 208 |
Chain | Residue |
C | ARG44 |
C | ASP48 |
C | GLN68 |
C | ARG109 |
C | HIS157 |
C | HOH301 |
C | HOH304 |
site_id | BC9 |
Number of Residues | 30 |
Details | BINDING SITE FOR RESIDUE NDP E 201 |
Chain | Residue |
E | TRP6 |
E | ALA7 |
E | ILE14 |
E | GLY15 |
E | GLY18 |
E | ASP19 |
E | ILE20 |
E | GLY43 |
E | ARG44 |
E | ARG45 |
E | THR46 |
E | SER49 |
E | LEU65 |
E | SER66 |
E | ARG67 |
E | GLN68 |
E | GLY80 |
E | ILE94 |
E | GLY95 |
E | GLY96 |
E | GLY97 |
E | GLN98 |
E | VAL99 |
E | ALA126 |
E | HIS157 |
E | TMQ202 |
E | ACT205 |
E | HOH303 |
E | HOH318 |
E | HOH326 |
site_id | CC1 |
Number of Residues | 19 |
Details | BINDING SITE FOR RESIDUE TMQ E 202 |
Chain | Residue |
E | ILE5 |
E | TRP6 |
E | ALA7 |
E | ILE20 |
E | ARG23 |
E | ASP27 |
E | GLN28 |
E | PHE31 |
E | LEU50 |
E | PRO51 |
E | LEU57 |
E | ILE94 |
E | TYR100 |
E | THR113 |
E | NDP201 |
E | ACT203 |
E | HOH303 |
E | HOH305 |
E | HOH325 |
site_id | CC2 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT E 203 |
Chain | Residue |
E | LEU24 |
E | ASP27 |
E | GLN28 |
E | TMQ202 |
site_id | CC3 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT E 204 |
Chain | Residue |
A | LYS53 |
E | PRO105 |
E | ASP132 |
E | ARG158 |
site_id | CC4 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT E 205 |
Chain | Residue |
E | GLY17 |
E | GLY18 |
E | GLY124 |
E | NDP201 |
site_id | CC5 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE ACT E 206 |
Chain | Residue |
E | LEU127 |
site_id | CC6 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT E 207 |
Chain | Residue |
C | ARG150 |
E | GLU122 |
G | GLY37 |
G | GLY59 |
site_id | CC7 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT E 208 |
Chain | Residue |
E | ILE34 |
E | HIS38 |
E | GLU90 |
E | ARG109 |
site_id | CC8 |
Number of Residues | 33 |
Details | BINDING SITE FOR RESIDUE NDP G 201 |
Chain | Residue |
G | TRP6 |
G | ALA7 |
G | ILE14 |
G | GLY15 |
G | ARG16 |
G | GLY18 |
G | ASP19 |
G | ILE20 |
G | GLY43 |
G | ARG44 |
G | ARG45 |
G | THR46 |
G | SER49 |
G | LEU65 |
G | SER66 |
G | ARG67 |
G | GLN68 |
G | GLY80 |
G | ILE94 |
G | GLY95 |
G | GLY96 |
G | GLY97 |
G | GLN98 |
G | VAL99 |
G | TYR100 |
G | LEU102 |
G | ALA126 |
G | ARG136 |
G | HIS157 |
G | TMQ202 |
G | ACT203 |
G | ACT206 |
G | HOH311 |
site_id | CC9 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE TMQ G 202 |
Chain | Residue |
G | ILE5 |
G | TRP6 |
G | ALA7 |
G | ILE20 |
G | ASP27 |
G | GLN28 |
G | PHE31 |
G | LEU50 |
G | PRO51 |
G | ILE94 |
G | TYR100 |
G | THR113 |
G | NDP201 |
G | HOH303 |
G | HOH311 |
site_id | DC1 |
Number of Residues | 6 |
Details | BINDING SITE FOR RESIDUE ACT G 203 |
Chain | Residue |
G | GLY15 |
G | ARG16 |
G | GLY17 |
G | GLY18 |
G | GLY124 |
G | NDP201 |
site_id | DC2 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE ACT G 204 |
Chain | Residue |
A | ALA123 |
A | GLY124 |
A | ASP125 |
A | LEU127 |
A | ACT207 |
G | GLU114 |
G | ARG152 |
site_id | DC3 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ACT G 205 |
Chain | Residue |
A | ACT204 |
G | GLY97 |
G | ALA126 |
G | LEU127 |
G | ACT206 |
site_id | DC4 |
Number of Residues | 4 |
Details | BINDING SITE FOR RESIDUE ACT G 206 |
Chain | Residue |
G | GLN98 |
G | ALA126 |
G | NDP201 |
G | ACT205 |
Functional Information from PROSITE/UniProt
site_id | PS00075 |
Number of Residues | 23 |
Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGrggdIPWrlpe.DqahFreiT |
Chain | Residue | Details |
A | VAL13-THR35 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 48 |
Details | BINDING: |
Chain | Residue | Details |
C | LEU82 | |
C | GLY96 | |
C | LEU102 | |
C | VAL115 | |
E | ALA7 | |
E | GLN8 | |
E | ARG16 | |
E | ALA29 | |
E | ILE34 | |
E | ARG45 | |
E | ASN62 | |
E | ARG67 | |
E | LEU82 | |
E | GLY96 | |
E | LEU102 | |
E | VAL115 | |
G | ALA7 | |
G | GLN8 | |
G | ARG16 | |
G | ALA29 | |
G | ILE34 | |
G | ARG45 | |
G | ASN62 | |
G | ARG67 | |
G | LEU82 | |
G | GLY96 | |
G | LEU102 | |
G | VAL115 | |
A | ALA7 | |
A | GLN8 | |
A | ARG16 | |
A | ALA29 | |
A | ILE34 | |
A | ARG45 | |
A | ASN62 | |
A | ARG67 | |
A | LEU82 | |
A | GLY96 | |
A | LEU102 | |
A | VAL115 | |
C | ALA7 | |
C | GLN8 | |
C | ARG16 | |
C | ALA29 | |
C | ILE34 | |
C | ARG45 | |
C | ASN62 | |
C | ARG67 |