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4KYA

Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR

Functional Information from GO Data
ChainGOidnamespacecontents
A0004146molecular_functiondihydrofolate reductase activity
A0004799molecular_functionthymidylate synthase activity
A0005739cellular_componentmitochondrion
A0005829cellular_componentcytosol
A0006231biological_processdTMP biosynthetic process
A0006730biological_processone-carbon metabolic process
A0008168molecular_functionmethyltransferase activity
A0009165biological_processnucleotide biosynthetic process
A0016491molecular_functionoxidoreductase activity
A0016741molecular_functiontransferase activity, transferring one-carbon groups
A0032259biological_processmethylation
A0046654biological_processtetrahydrofolate biosynthetic process
B0004146molecular_functiondihydrofolate reductase activity
B0004799molecular_functionthymidylate synthase activity
B0005739cellular_componentmitochondrion
B0005829cellular_componentcytosol
B0006231biological_processdTMP biosynthetic process
B0006730biological_processone-carbon metabolic process
B0008168molecular_functionmethyltransferase activity
B0009165biological_processnucleotide biosynthetic process
B0016491molecular_functionoxidoreductase activity
B0016741molecular_functiontransferase activity, transferring one-carbon groups
B0032259biological_processmethylation
B0046654biological_processtetrahydrofolate biosynthetic process
C0004146molecular_functiondihydrofolate reductase activity
C0004799molecular_functionthymidylate synthase activity
C0005739cellular_componentmitochondrion
C0005829cellular_componentcytosol
C0006231biological_processdTMP biosynthetic process
C0006730biological_processone-carbon metabolic process
C0008168molecular_functionmethyltransferase activity
C0009165biological_processnucleotide biosynthetic process
C0016491molecular_functionoxidoreductase activity
C0016741molecular_functiontransferase activity, transferring one-carbon groups
C0032259biological_processmethylation
C0046654biological_processtetrahydrofolate biosynthetic process
D0004146molecular_functiondihydrofolate reductase activity
D0004799molecular_functionthymidylate synthase activity
D0005739cellular_componentmitochondrion
D0005829cellular_componentcytosol
D0006231biological_processdTMP biosynthetic process
D0006730biological_processone-carbon metabolic process
D0008168molecular_functionmethyltransferase activity
D0009165biological_processnucleotide biosynthetic process
D0016491molecular_functionoxidoreductase activity
D0016741molecular_functiontransferase activity, transferring one-carbon groups
D0032259biological_processmethylation
D0046654biological_processtetrahydrofolate biosynthetic process
E0004146molecular_functiondihydrofolate reductase activity
E0004799molecular_functionthymidylate synthase activity
E0005739cellular_componentmitochondrion
E0005829cellular_componentcytosol
E0006231biological_processdTMP biosynthetic process
E0006730biological_processone-carbon metabolic process
E0008168molecular_functionmethyltransferase activity
E0009165biological_processnucleotide biosynthetic process
E0016491molecular_functionoxidoreductase activity
E0016741molecular_functiontransferase activity, transferring one-carbon groups
E0032259biological_processmethylation
E0046654biological_processtetrahydrofolate biosynthetic process
F0004146molecular_functiondihydrofolate reductase activity
F0004799molecular_functionthymidylate synthase activity
F0005739cellular_componentmitochondrion
F0005829cellular_componentcytosol
F0006231biological_processdTMP biosynthetic process
F0006730biological_processone-carbon metabolic process
F0008168molecular_functionmethyltransferase activity
F0009165biological_processnucleotide biosynthetic process
F0016491molecular_functionoxidoreductase activity
F0016741molecular_functiontransferase activity, transferring one-carbon groups
F0032259biological_processmethylation
F0046654biological_processtetrahydrofolate biosynthetic process
G0004146molecular_functiondihydrofolate reductase activity
G0004799molecular_functionthymidylate synthase activity
G0005739cellular_componentmitochondrion
G0005829cellular_componentcytosol
G0006231biological_processdTMP biosynthetic process
G0006730biological_processone-carbon metabolic process
G0008168molecular_functionmethyltransferase activity
G0009165biological_processnucleotide biosynthetic process
G0016491molecular_functionoxidoreductase activity
G0016741molecular_functiontransferase activity, transferring one-carbon groups
G0032259biological_processmethylation
G0046654biological_processtetrahydrofolate biosynthetic process
H0004146molecular_functiondihydrofolate reductase activity
H0004799molecular_functionthymidylate synthase activity
H0005739cellular_componentmitochondrion
H0005829cellular_componentcytosol
H0006231biological_processdTMP biosynthetic process
H0006730biological_processone-carbon metabolic process
H0008168molecular_functionmethyltransferase activity
H0009165biological_processnucleotide biosynthetic process
H0016491molecular_functionoxidoreductase activity
H0016741molecular_functiontransferase activity, transferring one-carbon groups
H0032259biological_processmethylation
H0046654biological_processtetrahydrofolate biosynthetic process
Functional Information from PDB Data
site_idAC1
Number of Residues14
DetailsBINDING SITE FOR RESIDUE UMP A 701
ChainResidue
AARG344
AHIS551
ATYR553
A1UG702
BARG469
BARG470
ACYS489
AHIS490
AGLN509
AARG510
ASER511
ACYS512
AASP513
AASN521

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE 1UG A 702
ChainResidue
AILE402
AASN406
AASP513
ALEU516
APHE520
ATYR553
AALA609
AUMP701

site_idAC3
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL A 703
ChainResidue
AVAL8
AVAL9
AALA10
AASP31
APHE32
APHE35
ASER36
APHE91
ALEU94
AARG97
AVAL151
ATHR172
ANDP704

site_idAC4
Number of Residues25
DetailsBINDING SITE FOR RESIDUE NDP A 704
ChainResidue
AVAL9
AALA10
AILE17
AGLY18
AASN21
AGLY22
ATRP25
AGLY80
AARG81
ALYS82
ATHR83
AVAL102
ASER103
ASER104
ASER105
AALA128
AVAL151
AGLY152
AGLY153
AALA154
AGLY155
ALEU156
ATYR157
AVAL182
AFOL703

site_idAC5
Number of Residues13
DetailsBINDING SITE FOR RESIDUE UMP B 701
ChainResidue
AARG469
AARG470
BCYS489
BHIS490
BGLN509
BARG510
BSER511
BCYS512
BASP513
BASN521
BHIS551
BTYR553
B1UG702

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 1UG B 702
ChainResidue
BILE402
BASN406
BASP513
BLEU516
BGLY517
BPHE520
BMET608
BALA609
BUMP701

site_idAC7
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL B 703
ChainResidue
BVAL8
BVAL9
BALA10
BASP31
BPHE32
BPHE35
BSER36
BPHE91
BLEU94
BARG97
BVAL151
BTHR172
BNDP704

site_idAC8
Number of Residues16
DetailsBINDING SITE FOR RESIDUE NDP B 704
ChainResidue
BGLY22
BARG81
BLYS82
BTHR83
BSER86
BVAL102
BSER103
BSER104
BGLY153
BALA154
BTYR157
BFOL703
BALA10
BILE17
BGLY18
BASN21

site_idAC9
Number of Residues14
DetailsBINDING SITE FOR RESIDUE UMP C 701
ChainResidue
CARG344
CCYS489
CHIS490
CGLN509
CARG510
CSER511
CCYS512
CASP513
CASN521
CHIS551
CTYR553
C1UG702
DARG469
DARG470

site_idBC1
Number of Residues10
DetailsBINDING SITE FOR RESIDUE 1UG C 702
ChainResidue
CGLU381
CILE402
CTRP403
CASN406
CLEU486
CLEU516
CPHE520
CMET608
CALA609
CUMP701

site_idBC2
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL C 703
ChainResidue
CVAL8
CVAL9
CALA10
CASP31
CPHE32
CPHE35
CSER36
CPHE91
CLEU94
CARG97
CVAL151
CTHR172
CNDP704

site_idBC3
Number of Residues26
DetailsBINDING SITE FOR RESIDUE NDP C 704
ChainResidue
CVAL9
CALA10
CILE17
CGLY18
CASN21
CGLY22
CTRP25
CGLY80
CARG81
CLYS82
CTHR83
CSER86
CVAL102
CSER103
CSER104
CSER105
CALA128
CVAL151
CGLY152
CGLY153
CALA154
CGLY155
CLEU156
CTYR157
CVAL182
CFOL703

site_idBC4
Number of Residues13
DetailsBINDING SITE FOR RESIDUE UMP D 701
ChainResidue
CARG469
CARG470
DLEU486
DCYS489
DHIS490
DGLN509
DARG510
DSER511
DASP513
DASN521
DHIS551
DTYR553
D1UG702

site_idBC5
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 1UG D 702
ChainResidue
DILE402
DASN406
DASP513
DGLY517
DPHE520
DTYR553
DMET608
DALA609
DUMP701

site_idBC6
Number of Residues12
DetailsBINDING SITE FOR RESIDUE FOL D 703
ChainResidue
DVAL8
DVAL9
DALA10
DASP31
DPHE32
DPHE35
DSER36
DPHE91
DARG97
DVAL151
DTHR172
DNDP704

site_idBC7
Number of Residues17
DetailsBINDING SITE FOR RESIDUE NDP D 704
ChainResidue
DVAL9
DALA10
DILE17
DGLY18
DASN21
DGLY22
DGLY80
DARG81
DLYS82
DTHR83
DSER86
DSER103
DSER104
DGLY153
DALA154
DTYR157
DFOL703

site_idBC8
Number of Residues14
DetailsBINDING SITE FOR RESIDUE UMP E 701
ChainResidue
EARG344
ECYS489
EHIS490
EGLN509
EARG510
ESER511
ECYS512
EASP513
EASN521
EHIS551
ETYR553
E1UG702
FARG469
FARG470

site_idBC9
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 1UG E 702
ChainResidue
EILE402
EASN406
EASP513
ELEU516
EPHE520
ETYR553
EMET608
EALA609
EUMP701

site_idCC1
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL E 703
ChainResidue
EVAL8
EVAL9
EALA10
EASP31
EPHE32
EPHE35
ESER36
EPHE91
ELEU94
EARG97
EVAL151
ETHR172
ENDP704

site_idCC2
Number of Residues26
DetailsBINDING SITE FOR RESIDUE NDP E 704
ChainResidue
EVAL9
EALA10
EILE17
EGLY18
EILE19
EASN21
EGLY22
ETRP25
EGLY80
EARG81
ELYS82
ETHR83
ESER86
EVAL102
ESER103
ESER104
ESER105
EVAL151
EGLY152
EGLY153
EALA154
EGLY155
ELEU156
ETYR157
EVAL182
EFOL703

site_idCC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE UMP F 701
ChainResidue
EARG469
EARG470
FCYS489
FHIS490
FGLN509
FARG510
FSER511
FASP513
FASN521
FHIS551
FTYR553
F1UG702

site_idCC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 1UG F 702
ChainResidue
FILE402
FASN406
FASP513
FLEU516
FPHE520
FTYR553
FMET608
FALA609
FUMP701

site_idCC5
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL F 703
ChainResidue
FVAL8
FVAL9
FALA10
FASP31
FPHE32
FPHE35
FSER36
FPHE91
FLEU94
FARG97
FVAL151
FTHR172
FNDP704

site_idCC6
Number of Residues19
DetailsBINDING SITE FOR RESIDUE NDP F 704
ChainResidue
FVAL9
FALA10
FILE17
FGLY18
FASN21
FGLY22
FARG81
FLYS82
FTHR83
FSER86
FVAL102
FSER103
FSER104
FGLY153
FALA154
FGLY155
FTYR157
FALA159
FFOL703

site_idCC7
Number of Residues15
DetailsBINDING SITE FOR RESIDUE UMP G 701
ChainResidue
GARG344
GLEU486
GCYS489
GHIS490
GGLN509
GARG510
GSER511
GCYS512
GASP513
GASN521
GHIS551
GTYR553
G1UG702
HARG469
HARG470

site_idCC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 1UG G 702
ChainResidue
GILE402
GASN406
GASP513
GLEU516
GPHE520
GTYR553
GMET608
GALA609
GUMP701

site_idCC9
Number of Residues13
DetailsBINDING SITE FOR RESIDUE FOL G 703
ChainResidue
GVAL8
GVAL9
GALA10
GASP31
GPHE32
GPHE35
GSER36
GPHE91
GLEU94
GARG97
GVAL151
GTHR172
GNDP704

site_idDC1
Number of Residues27
DetailsBINDING SITE FOR RESIDUE NDP G 704
ChainResidue
GVAL9
GALA10
GILE17
GGLY18
GILE19
GASN21
GGLY22
GTRP25
GGLY80
GARG81
GLYS82
GTHR83
GSER86
GVAL102
GSER103
GSER104
GSER105
GALA128
GVAL151
GGLY152
GGLY153
GALA154
GGLY155
GLEU156
GTYR157
GVAL182
GFOL703

site_idDC2
Number of Residues12
DetailsBINDING SITE FOR RESIDUE UMP H 701
ChainResidue
GARG469
GARG470
HCYS489
HHIS490
HGLN509
HARG510
HSER511
HASP513
HASN521
HHIS551
HTYR553
H1UG702

site_idDC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE 1UG H 702
ChainResidue
HILE402
HTRP403
HASN406
HASP513
HLEU516
HGLY517
HPHE520
HMET608
HALA609
HUMP701

site_idDC4
Number of Residues12
DetailsBINDING SITE FOR RESIDUE FOL H 703
ChainResidue
HVAL8
HVAL9
HALA10
HASP31
HPHE32
HPHE35
HSER36
HPHE91
HARG97
HVAL151
HTHR172
HNDP704

site_idDC5
Number of Residues15
DetailsBINDING SITE FOR RESIDUE NDP H 704
ChainResidue
HALA10
HILE17
HGLY18
HASN21
HGLY22
HARG81
HLYS82
HTHR83
HSER86
HSER103
HSER104
HGLY153
HALA154
HTYR157
HFOL703

Functional Information from PROSITE/UniProt
site_idPS00075
Number of Residues24
DetailsDHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGinngLPWphlttDfkhFsrvT
ChainResidueDetails
AGLY16-THR39

site_idPS00091
Number of Residues29
DetailsTHYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrmLmtaWNpaaldema.....LpPCHllcQFyV
ChainResidueDetails
AARG469-VAL497

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsACT_SITE: ACT_SITE => ECO:0000250
ChainResidueDetails
ACYS489
BCYS489
CCYS489
DCYS489
ECYS489
FCYS489
GCYS489
HCYS489

site_idSWS_FT_FI2
Number of Residues112
DetailsBINDING: BINDING => ECO:0000250
ChainResidueDetails
BGLY16
BASP31
BARG81
BVAL102
BGLY152
BTYR157
BTHR172
BARG344
BHIS490
BGLN509
BASN521
BHIS551
CVAL8
CALA10
CGLY16
CASP31
CARG81
CVAL102
CGLY152
CTYR157
CTHR172
CARG344
CHIS490
CGLN509
CASN521
CHIS551
DVAL8
DALA10
DGLY16
DASP31
DARG81
DVAL102
DGLY152
DTYR157
DTHR172
DARG344
DHIS490
DGLN509
DASN521
DHIS551
EVAL8
EALA10
EGLY16
EASP31
EARG81
EVAL102
EGLY152
ETYR157
ETHR172
EARG344
EHIS490
EGLN509
EASN521
EHIS551
FVAL8
FALA10
FGLY16
FASP31
FARG81
FVAL102
FGLY152
FTYR157
FTHR172
FARG344
FHIS490
FGLN509
FASN521
FHIS551
GVAL8
GALA10
GGLY16
GASP31
GARG81
GVAL102
GGLY152
GTYR157
GTHR172
GARG344
GHIS490
GGLN509
GASN521
GHIS551
HVAL8
HALA10
HGLY16
HASP31
HARG81
HVAL102
HGLY152
HTYR157
HTHR172
HARG344
HHIS490
HGLN509
HASN521
HHIS551
AVAL8
AALA10
AGLY16
AASP31
AARG81
AVAL102
AGLY152
ATYR157
ATHR172
AARG344
AHIS490
AGLN509
AASN521
AHIS551
BVAL8
BALA10

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PDB entries from 2024-06-12

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