4KYA
Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0004146 | molecular_function | dihydrofolate reductase activity |
A | 0004799 | molecular_function | thymidylate synthase activity |
A | 0005739 | cellular_component | mitochondrion |
A | 0005829 | cellular_component | cytosol |
A | 0006231 | biological_process | dTMP biosynthetic process |
A | 0006730 | biological_process | one-carbon metabolic process |
A | 0008168 | molecular_function | methyltransferase activity |
A | 0009165 | biological_process | nucleotide biosynthetic process |
A | 0016491 | molecular_function | oxidoreductase activity |
A | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
A | 0032259 | biological_process | methylation |
A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
B | 0004146 | molecular_function | dihydrofolate reductase activity |
B | 0004799 | molecular_function | thymidylate synthase activity |
B | 0005739 | cellular_component | mitochondrion |
B | 0005829 | cellular_component | cytosol |
B | 0006231 | biological_process | dTMP biosynthetic process |
B | 0006730 | biological_process | one-carbon metabolic process |
B | 0008168 | molecular_function | methyltransferase activity |
B | 0009165 | biological_process | nucleotide biosynthetic process |
B | 0016491 | molecular_function | oxidoreductase activity |
B | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
B | 0032259 | biological_process | methylation |
B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
C | 0004146 | molecular_function | dihydrofolate reductase activity |
C | 0004799 | molecular_function | thymidylate synthase activity |
C | 0005739 | cellular_component | mitochondrion |
C | 0005829 | cellular_component | cytosol |
C | 0006231 | biological_process | dTMP biosynthetic process |
C | 0006730 | biological_process | one-carbon metabolic process |
C | 0008168 | molecular_function | methyltransferase activity |
C | 0009165 | biological_process | nucleotide biosynthetic process |
C | 0016491 | molecular_function | oxidoreductase activity |
C | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
C | 0032259 | biological_process | methylation |
C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
D | 0004146 | molecular_function | dihydrofolate reductase activity |
D | 0004799 | molecular_function | thymidylate synthase activity |
D | 0005739 | cellular_component | mitochondrion |
D | 0005829 | cellular_component | cytosol |
D | 0006231 | biological_process | dTMP biosynthetic process |
D | 0006730 | biological_process | one-carbon metabolic process |
D | 0008168 | molecular_function | methyltransferase activity |
D | 0009165 | biological_process | nucleotide biosynthetic process |
D | 0016491 | molecular_function | oxidoreductase activity |
D | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
D | 0032259 | biological_process | methylation |
D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
E | 0004146 | molecular_function | dihydrofolate reductase activity |
E | 0004799 | molecular_function | thymidylate synthase activity |
E | 0005739 | cellular_component | mitochondrion |
E | 0005829 | cellular_component | cytosol |
E | 0006231 | biological_process | dTMP biosynthetic process |
E | 0006730 | biological_process | one-carbon metabolic process |
E | 0008168 | molecular_function | methyltransferase activity |
E | 0009165 | biological_process | nucleotide biosynthetic process |
E | 0016491 | molecular_function | oxidoreductase activity |
E | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
E | 0032259 | biological_process | methylation |
E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
F | 0004146 | molecular_function | dihydrofolate reductase activity |
F | 0004799 | molecular_function | thymidylate synthase activity |
F | 0005739 | cellular_component | mitochondrion |
F | 0005829 | cellular_component | cytosol |
F | 0006231 | biological_process | dTMP biosynthetic process |
F | 0006730 | biological_process | one-carbon metabolic process |
F | 0008168 | molecular_function | methyltransferase activity |
F | 0009165 | biological_process | nucleotide biosynthetic process |
F | 0016491 | molecular_function | oxidoreductase activity |
F | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
F | 0032259 | biological_process | methylation |
F | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
G | 0004146 | molecular_function | dihydrofolate reductase activity |
G | 0004799 | molecular_function | thymidylate synthase activity |
G | 0005739 | cellular_component | mitochondrion |
G | 0005829 | cellular_component | cytosol |
G | 0006231 | biological_process | dTMP biosynthetic process |
G | 0006730 | biological_process | one-carbon metabolic process |
G | 0008168 | molecular_function | methyltransferase activity |
G | 0009165 | biological_process | nucleotide biosynthetic process |
G | 0016491 | molecular_function | oxidoreductase activity |
G | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
G | 0032259 | biological_process | methylation |
G | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
H | 0004146 | molecular_function | dihydrofolate reductase activity |
H | 0004799 | molecular_function | thymidylate synthase activity |
H | 0005739 | cellular_component | mitochondrion |
H | 0005829 | cellular_component | cytosol |
H | 0006231 | biological_process | dTMP biosynthetic process |
H | 0006730 | biological_process | one-carbon metabolic process |
H | 0008168 | molecular_function | methyltransferase activity |
H | 0009165 | biological_process | nucleotide biosynthetic process |
H | 0016491 | molecular_function | oxidoreductase activity |
H | 0016741 | molecular_function | transferase activity, transferring one-carbon groups |
H | 0032259 | biological_process | methylation |
H | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE UMP A 701 |
Chain | Residue |
A | ARG344 |
A | HIS551 |
A | TYR553 |
A | 1UG702 |
B | ARG469 |
B | ARG470 |
A | CYS489 |
A | HIS490 |
A | GLN509 |
A | ARG510 |
A | SER511 |
A | CYS512 |
A | ASP513 |
A | ASN521 |
site_id | AC2 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE 1UG A 702 |
Chain | Residue |
A | ILE402 |
A | ASN406 |
A | ASP513 |
A | LEU516 |
A | PHE520 |
A | TYR553 |
A | ALA609 |
A | UMP701 |
site_id | AC3 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL A 703 |
Chain | Residue |
A | VAL8 |
A | VAL9 |
A | ALA10 |
A | ASP31 |
A | PHE32 |
A | PHE35 |
A | SER36 |
A | PHE91 |
A | LEU94 |
A | ARG97 |
A | VAL151 |
A | THR172 |
A | NDP704 |
site_id | AC4 |
Number of Residues | 25 |
Details | BINDING SITE FOR RESIDUE NDP A 704 |
Chain | Residue |
A | VAL9 |
A | ALA10 |
A | ILE17 |
A | GLY18 |
A | ASN21 |
A | GLY22 |
A | TRP25 |
A | GLY80 |
A | ARG81 |
A | LYS82 |
A | THR83 |
A | VAL102 |
A | SER103 |
A | SER104 |
A | SER105 |
A | ALA128 |
A | VAL151 |
A | GLY152 |
A | GLY153 |
A | ALA154 |
A | GLY155 |
A | LEU156 |
A | TYR157 |
A | VAL182 |
A | FOL703 |
site_id | AC5 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE UMP B 701 |
Chain | Residue |
A | ARG469 |
A | ARG470 |
B | CYS489 |
B | HIS490 |
B | GLN509 |
B | ARG510 |
B | SER511 |
B | CYS512 |
B | ASP513 |
B | ASN521 |
B | HIS551 |
B | TYR553 |
B | 1UG702 |
site_id | AC6 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 1UG B 702 |
Chain | Residue |
B | ILE402 |
B | ASN406 |
B | ASP513 |
B | LEU516 |
B | GLY517 |
B | PHE520 |
B | MET608 |
B | ALA609 |
B | UMP701 |
site_id | AC7 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL B 703 |
Chain | Residue |
B | VAL8 |
B | VAL9 |
B | ALA10 |
B | ASP31 |
B | PHE32 |
B | PHE35 |
B | SER36 |
B | PHE91 |
B | LEU94 |
B | ARG97 |
B | VAL151 |
B | THR172 |
B | NDP704 |
site_id | AC8 |
Number of Residues | 16 |
Details | BINDING SITE FOR RESIDUE NDP B 704 |
Chain | Residue |
B | GLY22 |
B | ARG81 |
B | LYS82 |
B | THR83 |
B | SER86 |
B | VAL102 |
B | SER103 |
B | SER104 |
B | GLY153 |
B | ALA154 |
B | TYR157 |
B | FOL703 |
B | ALA10 |
B | ILE17 |
B | GLY18 |
B | ASN21 |
site_id | AC9 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE UMP C 701 |
Chain | Residue |
C | ARG344 |
C | CYS489 |
C | HIS490 |
C | GLN509 |
C | ARG510 |
C | SER511 |
C | CYS512 |
C | ASP513 |
C | ASN521 |
C | HIS551 |
C | TYR553 |
C | 1UG702 |
D | ARG469 |
D | ARG470 |
site_id | BC1 |
Number of Residues | 10 |
Details | BINDING SITE FOR RESIDUE 1UG C 702 |
Chain | Residue |
C | GLU381 |
C | ILE402 |
C | TRP403 |
C | ASN406 |
C | LEU486 |
C | LEU516 |
C | PHE520 |
C | MET608 |
C | ALA609 |
C | UMP701 |
site_id | BC2 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL C 703 |
Chain | Residue |
C | VAL8 |
C | VAL9 |
C | ALA10 |
C | ASP31 |
C | PHE32 |
C | PHE35 |
C | SER36 |
C | PHE91 |
C | LEU94 |
C | ARG97 |
C | VAL151 |
C | THR172 |
C | NDP704 |
site_id | BC3 |
Number of Residues | 26 |
Details | BINDING SITE FOR RESIDUE NDP C 704 |
Chain | Residue |
C | VAL9 |
C | ALA10 |
C | ILE17 |
C | GLY18 |
C | ASN21 |
C | GLY22 |
C | TRP25 |
C | GLY80 |
C | ARG81 |
C | LYS82 |
C | THR83 |
C | SER86 |
C | VAL102 |
C | SER103 |
C | SER104 |
C | SER105 |
C | ALA128 |
C | VAL151 |
C | GLY152 |
C | GLY153 |
C | ALA154 |
C | GLY155 |
C | LEU156 |
C | TYR157 |
C | VAL182 |
C | FOL703 |
site_id | BC4 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE UMP D 701 |
Chain | Residue |
C | ARG469 |
C | ARG470 |
D | LEU486 |
D | CYS489 |
D | HIS490 |
D | GLN509 |
D | ARG510 |
D | SER511 |
D | ASP513 |
D | ASN521 |
D | HIS551 |
D | TYR553 |
D | 1UG702 |
site_id | BC5 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 1UG D 702 |
Chain | Residue |
D | ILE402 |
D | ASN406 |
D | ASP513 |
D | GLY517 |
D | PHE520 |
D | TYR553 |
D | MET608 |
D | ALA609 |
D | UMP701 |
site_id | BC6 |
Number of Residues | 12 |
Details | BINDING SITE FOR RESIDUE FOL D 703 |
Chain | Residue |
D | VAL8 |
D | VAL9 |
D | ALA10 |
D | ASP31 |
D | PHE32 |
D | PHE35 |
D | SER36 |
D | PHE91 |
D | ARG97 |
D | VAL151 |
D | THR172 |
D | NDP704 |
site_id | BC7 |
Number of Residues | 17 |
Details | BINDING SITE FOR RESIDUE NDP D 704 |
Chain | Residue |
D | VAL9 |
D | ALA10 |
D | ILE17 |
D | GLY18 |
D | ASN21 |
D | GLY22 |
D | GLY80 |
D | ARG81 |
D | LYS82 |
D | THR83 |
D | SER86 |
D | SER103 |
D | SER104 |
D | GLY153 |
D | ALA154 |
D | TYR157 |
D | FOL703 |
site_id | BC8 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE UMP E 701 |
Chain | Residue |
E | ARG344 |
E | CYS489 |
E | HIS490 |
E | GLN509 |
E | ARG510 |
E | SER511 |
E | CYS512 |
E | ASP513 |
E | ASN521 |
E | HIS551 |
E | TYR553 |
E | 1UG702 |
F | ARG469 |
F | ARG470 |
site_id | BC9 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 1UG E 702 |
Chain | Residue |
E | ILE402 |
E | ASN406 |
E | ASP513 |
E | LEU516 |
E | PHE520 |
E | TYR553 |
E | MET608 |
E | ALA609 |
E | UMP701 |
site_id | CC1 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL E 703 |
Chain | Residue |
E | VAL8 |
E | VAL9 |
E | ALA10 |
E | ASP31 |
E | PHE32 |
E | PHE35 |
E | SER36 |
E | PHE91 |
E | LEU94 |
E | ARG97 |
E | VAL151 |
E | THR172 |
E | NDP704 |
site_id | CC2 |
Number of Residues | 26 |
Details | BINDING SITE FOR RESIDUE NDP E 704 |
Chain | Residue |
E | VAL9 |
E | ALA10 |
E | ILE17 |
E | GLY18 |
E | ILE19 |
E | ASN21 |
E | GLY22 |
E | TRP25 |
E | GLY80 |
E | ARG81 |
E | LYS82 |
E | THR83 |
E | SER86 |
E | VAL102 |
E | SER103 |
E | SER104 |
E | SER105 |
E | VAL151 |
E | GLY152 |
E | GLY153 |
E | ALA154 |
E | GLY155 |
E | LEU156 |
E | TYR157 |
E | VAL182 |
E | FOL703 |
site_id | CC3 |
Number of Residues | 12 |
Details | BINDING SITE FOR RESIDUE UMP F 701 |
Chain | Residue |
E | ARG469 |
E | ARG470 |
F | CYS489 |
F | HIS490 |
F | GLN509 |
F | ARG510 |
F | SER511 |
F | ASP513 |
F | ASN521 |
F | HIS551 |
F | TYR553 |
F | 1UG702 |
site_id | CC4 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 1UG F 702 |
Chain | Residue |
F | ILE402 |
F | ASN406 |
F | ASP513 |
F | LEU516 |
F | PHE520 |
F | TYR553 |
F | MET608 |
F | ALA609 |
F | UMP701 |
site_id | CC5 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL F 703 |
Chain | Residue |
F | VAL8 |
F | VAL9 |
F | ALA10 |
F | ASP31 |
F | PHE32 |
F | PHE35 |
F | SER36 |
F | PHE91 |
F | LEU94 |
F | ARG97 |
F | VAL151 |
F | THR172 |
F | NDP704 |
site_id | CC6 |
Number of Residues | 19 |
Details | BINDING SITE FOR RESIDUE NDP F 704 |
Chain | Residue |
F | VAL9 |
F | ALA10 |
F | ILE17 |
F | GLY18 |
F | ASN21 |
F | GLY22 |
F | ARG81 |
F | LYS82 |
F | THR83 |
F | SER86 |
F | VAL102 |
F | SER103 |
F | SER104 |
F | GLY153 |
F | ALA154 |
F | GLY155 |
F | TYR157 |
F | ALA159 |
F | FOL703 |
site_id | CC7 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE UMP G 701 |
Chain | Residue |
G | ARG344 |
G | LEU486 |
G | CYS489 |
G | HIS490 |
G | GLN509 |
G | ARG510 |
G | SER511 |
G | CYS512 |
G | ASP513 |
G | ASN521 |
G | HIS551 |
G | TYR553 |
G | 1UG702 |
H | ARG469 |
H | ARG470 |
site_id | CC8 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 1UG G 702 |
Chain | Residue |
G | ILE402 |
G | ASN406 |
G | ASP513 |
G | LEU516 |
G | PHE520 |
G | TYR553 |
G | MET608 |
G | ALA609 |
G | UMP701 |
site_id | CC9 |
Number of Residues | 13 |
Details | BINDING SITE FOR RESIDUE FOL G 703 |
Chain | Residue |
G | VAL8 |
G | VAL9 |
G | ALA10 |
G | ASP31 |
G | PHE32 |
G | PHE35 |
G | SER36 |
G | PHE91 |
G | LEU94 |
G | ARG97 |
G | VAL151 |
G | THR172 |
G | NDP704 |
site_id | DC1 |
Number of Residues | 27 |
Details | BINDING SITE FOR RESIDUE NDP G 704 |
Chain | Residue |
G | VAL9 |
G | ALA10 |
G | ILE17 |
G | GLY18 |
G | ILE19 |
G | ASN21 |
G | GLY22 |
G | TRP25 |
G | GLY80 |
G | ARG81 |
G | LYS82 |
G | THR83 |
G | SER86 |
G | VAL102 |
G | SER103 |
G | SER104 |
G | SER105 |
G | ALA128 |
G | VAL151 |
G | GLY152 |
G | GLY153 |
G | ALA154 |
G | GLY155 |
G | LEU156 |
G | TYR157 |
G | VAL182 |
G | FOL703 |
site_id | DC2 |
Number of Residues | 12 |
Details | BINDING SITE FOR RESIDUE UMP H 701 |
Chain | Residue |
G | ARG469 |
G | ARG470 |
H | CYS489 |
H | HIS490 |
H | GLN509 |
H | ARG510 |
H | SER511 |
H | ASP513 |
H | ASN521 |
H | HIS551 |
H | TYR553 |
H | 1UG702 |
site_id | DC3 |
Number of Residues | 10 |
Details | BINDING SITE FOR RESIDUE 1UG H 702 |
Chain | Residue |
H | ILE402 |
H | TRP403 |
H | ASN406 |
H | ASP513 |
H | LEU516 |
H | GLY517 |
H | PHE520 |
H | MET608 |
H | ALA609 |
H | UMP701 |
site_id | DC4 |
Number of Residues | 12 |
Details | BINDING SITE FOR RESIDUE FOL H 703 |
Chain | Residue |
H | VAL8 |
H | VAL9 |
H | ALA10 |
H | ASP31 |
H | PHE32 |
H | PHE35 |
H | SER36 |
H | PHE91 |
H | ARG97 |
H | VAL151 |
H | THR172 |
H | NDP704 |
site_id | DC5 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE NDP H 704 |
Chain | Residue |
H | ALA10 |
H | ILE17 |
H | GLY18 |
H | ASN21 |
H | GLY22 |
H | ARG81 |
H | LYS82 |
H | THR83 |
H | SER86 |
H | SER103 |
H | SER104 |
H | GLY153 |
H | ALA154 |
H | TYR157 |
H | FOL703 |
Functional Information from PROSITE/UniProt
site_id | PS00075 |
Number of Residues | 24 |
Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGinngLPWphlttDfkhFsrvT |
Chain | Residue | Details |
A | GLY16-THR39 |
site_id | PS00091 |
Number of Residues | 29 |
Details | THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrmLmtaWNpaaldema.....LpPCHllcQFyV |
Chain | Residue | Details |
A | ARG469-VAL497 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 8 |
Details | ACT_SITE: ACT_SITE => ECO:0000250 |
Chain | Residue | Details |
A | CYS489 | |
B | CYS489 | |
C | CYS489 | |
D | CYS489 | |
E | CYS489 | |
F | CYS489 | |
G | CYS489 | |
H | CYS489 |
site_id | SWS_FT_FI2 |
Number of Residues | 112 |
Details | BINDING: BINDING => ECO:0000250 |
Chain | Residue | Details |
B | GLY16 | |
B | ASP31 | |
B | ARG81 | |
B | VAL102 | |
B | GLY152 | |
B | TYR157 | |
B | THR172 | |
B | ARG344 | |
B | HIS490 | |
B | GLN509 | |
B | ASN521 | |
B | HIS551 | |
C | VAL8 | |
C | ALA10 | |
C | GLY16 | |
C | ASP31 | |
C | ARG81 | |
C | VAL102 | |
C | GLY152 | |
C | TYR157 | |
C | THR172 | |
C | ARG344 | |
C | HIS490 | |
C | GLN509 | |
C | ASN521 | |
C | HIS551 | |
D | VAL8 | |
D | ALA10 | |
D | GLY16 | |
D | ASP31 | |
D | ARG81 | |
D | VAL102 | |
D | GLY152 | |
D | TYR157 | |
D | THR172 | |
D | ARG344 | |
D | HIS490 | |
D | GLN509 | |
D | ASN521 | |
D | HIS551 | |
E | VAL8 | |
E | ALA10 | |
E | GLY16 | |
E | ASP31 | |
E | ARG81 | |
E | VAL102 | |
E | GLY152 | |
E | TYR157 | |
E | THR172 | |
E | ARG344 | |
E | HIS490 | |
E | GLN509 | |
E | ASN521 | |
E | HIS551 | |
F | VAL8 | |
F | ALA10 | |
F | GLY16 | |
F | ASP31 | |
F | ARG81 | |
F | VAL102 | |
F | GLY152 | |
F | TYR157 | |
F | THR172 | |
F | ARG344 | |
F | HIS490 | |
F | GLN509 | |
F | ASN521 | |
F | HIS551 | |
G | VAL8 | |
G | ALA10 | |
G | GLY16 | |
G | ASP31 | |
G | ARG81 | |
G | VAL102 | |
G | GLY152 | |
G | TYR157 | |
G | THR172 | |
G | ARG344 | |
G | HIS490 | |
G | GLN509 | |
G | ASN521 | |
G | HIS551 | |
H | VAL8 | |
H | ALA10 | |
H | GLY16 | |
H | ASP31 | |
H | ARG81 | |
H | VAL102 | |
H | GLY152 | |
H | TYR157 | |
H | THR172 | |
H | ARG344 | |
H | HIS490 | |
H | GLN509 | |
H | ASN521 | |
H | HIS551 | |
A | VAL8 | |
A | ALA10 | |
A | GLY16 | |
A | ASP31 | |
A | ARG81 | |
A | VAL102 | |
A | GLY152 | |
A | TYR157 | |
A | THR172 | |
A | ARG344 | |
A | HIS490 | |
A | GLN509 | |
A | ASN521 | |
A | HIS551 | |
B | VAL8 | |
B | ALA10 |