Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4KY4

Crystal structure of non-classical TS inhibitor 2 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	11
Details	BINDING SITE FOR RESIDUE UMP A 701

Chain	Residue
A	CYS489
B	ARG469
B	ARG470
A	HIS490
A	GLN509
A	ARG510
A	SER511
A	ASP513
A	ASN521
A	HIS551
A	TYR553

site_id	AC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 04J A 702

Chain	Residue
A	VAL8
A	VAL9
A	ALA10
A	ASP31
A	PHE32
A	PHE35
A	SER36
A	PHE91
A	LEU94
A	ARG97
A	THR172
A	NDP703

site_id	AC3
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP A 703

Chain	Residue
A	VAL9
A	ALA10
A	ILE17
A	GLY18
A	ILE19
A	ASN21
A	GLY22
A	GLY80
A	ARG81
A	LYS82
A	THR83
A	SER86
A	VAL102
A	SER103
A	SER104
A	GLY153
A	ALA154
A	GLY155
A	TYR157
A	VAL182
A	04J702

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1UE A 704

Chain	Residue
A	ILE402
A	TRP403
A	ASN406
A	ASP513
A	LEU516
A	GLY517
A	MET608
A	ALA609

site_id	AC5
Number of Residues	11
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	ASP513
B	ASN521
B	HIS551
B	TYR553

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 04J B 702

Chain	Residue
B	VAL8
B	VAL9
B	ALA10
B	ASP31
B	PHE32
B	PHE35
B	SER36
B	PHE91
B	ARG97
B	THR172
B	NDP703

site_id	AC7
Number of Residues	23
Details	BINDING SITE FOR RESIDUE NDP B 703

Chain	Residue
B	VAL9
B	ALA10
B	ILE17
B	GLY18
B	ILE19
B	ASN21
B	GLY22
B	LEU23
B	TRP25
B	GLY80
B	ARG81
B	LYS82
B	THR83
B	SER86
B	VAL102
B	SER103
B	SER104
B	SER105
B	ALA128
B	GLY153
B	ALA154
B	VAL182
B	04J702

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1UE B 704

Chain	Residue
B	ASP513
B	LEU516
B	GLY517
B	MET608
B	ALA609
B	TRP403
B	ASN406

site_id	AC9
Number of Residues	11
Details	BINDING SITE FOR RESIDUE UMP C 701

Chain	Residue
C	CYS489
C	HIS490
C	GLN509
C	ARG510
C	SER511
C	ASP513
C	ASN521
C	HIS551
C	TYR553
D	ARG469
D	ARG470

site_id	BC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 04J C 702

Chain	Residue
C	VAL8
C	VAL9
C	ASP31
C	PHE32
C	PHE35
C	SER36
C	PHE91
C	LEU94
C	ARG97
C	THR172
C	NDP703

site_id	BC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP C 703

Chain	Residue
C	VAL9
C	ALA10
C	ILE17
C	GLY18
C	ILE19
C	ASN21
C	GLY22
C	ARG81
C	LYS82
C	THR83
C	SER86
C	VAL102
C	SER103
C	SER104
C	GLY153
C	ALA154
C	GLY155
C	LEU156
C	TYR157
C	VAL182
C	04J702

site_id	BC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1UE C 704

Chain	Residue
C	ILE402
C	TRP403
C	ASN406
C	ASP513
C	LEU516
C	GLY517
C	MET608
C	ALA609

site_id	BC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE UMP D 701

Chain	Residue
C	ARG469
C	ARG470
D	CYS489
D	HIS490
D	GLN509
D	ARG510
D	SER511
D	ASP513
D	ASN521
D	HIS551
D	TYR553
D	1UE704

site_id	BC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 04J D 702

Chain	Residue
D	VAL8
D	VAL9
D	ALA10
D	ASP31
D	PHE32
D	PHE35
D	SER36
D	PHE91
D	ARG97
D	NDP703

site_id	BC6
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NDP D 703

Chain	Residue
D	VAL9
D	ALA10
D	ILE17
D	GLY18
D	ILE19
D	ASN21
D	GLY22
D	LEU23
D	TRP25
D	GLY80
D	ARG81
D	LYS82
D	THR83
D	SER86
D	VAL102
D	SER103
D	SER104
D	SER105
D	ALA128
D	GLY153
D	ALA154
D	GLY155
D	TYR157
D	VAL182
D	04J702

site_id	BC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1UE D 704

Chain	Residue
D	TRP403
D	ASN406
D	ASP513
D	LEU516
D	GLY517
D	MET608
D	ALA609
D	UMP701

site_id	BC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE UMP E 701

Chain	Residue
E	CYS489
E	HIS490
E	GLN509
E	ARG510
E	SER511
E	ASP513
E	ASN521
E	HIS551
E	TYR553
E	1UE704
F	ARG469
F	ARG470

site_id	BC9
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 04J E 702

Chain	Residue
E	VAL8
E	VAL9
E	ASP31
E	PHE32
E	PHE35
E	SER36
E	PHE91
E	LEU94
E	ARG97
E	THR172
E	NDP703

site_id	CC1
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP E 703

Chain	Residue
E	VAL9
E	ALA10
E	ILE17
E	GLY18
E	ILE19
E	ASN21
E	GLY22
E	LEU23
E	TRP25
E	GLY80
E	ARG81
E	LYS82
E	THR83
E	SER86
E	VAL102
E	SER103
E	SER104
E	GLY153
E	ALA154
E	TYR157
E	04J702

site_id	CC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1UE E 704

Chain	Residue
E	ILE402
E	TRP403
E	ASN406
E	ASP513
E	LEU516
E	GLY517
E	MET608
E	ALA609
E	UMP701

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	1UE704

site_id	CC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 04J F 702

Chain	Residue
F	VAL8
F	VAL9
F	ALA10
F	ASP31
F	PHE32
F	PHE35
F	SER36
F	PHE91
F	ARG97
F	NDP703

site_id	CC5
Number of Residues	23
Details	BINDING SITE FOR RESIDUE NDP F 703

Chain	Residue
F	ALA10
F	ILE17
F	GLY18
F	ILE19
F	ASN21
F	GLY22
F	LEU23
F	TRP25
F	GLY80
F	ARG81
F	LYS82
F	THR83
F	SER86
F	VAL102
F	SER103
F	SER104
F	SER105
F	ALA128
F	GLY153
F	ALA154
F	GLY155
F	VAL182
F	04J702

site_id	CC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1UE F 704

Chain	Residue
F	TRP403
F	ASN406
F	ASP513
F	LEU516
F	GLY517
F	PHE520
F	MET608
F	ALA609
F	UMP701

site_id	CC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE UMP G 701

Chain	Residue
G	TYR429
G	CYS489
G	HIS490
G	GLN509
G	ARG510
G	SER511
G	ASP513
G	ASN521
G	HIS551
G	TYR553
G	1UE704
H	ARG469
H	ARG470

site_id	CC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 04J G 702

Chain	Residue
G	VAL8
G	VAL9
G	ALA10
G	ASP31
G	PHE32
G	LYS33
G	PHE35
G	SER36
G	PHE91
G	ARG97
G	NDP703

site_id	CC9
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP G 703

Chain	Residue
G	VAL9
G	ALA10
G	ILE17
G	GLY18
G	ASN21
G	GLY22
G	GLY80
G	ARG81
G	LYS82
G	THR83
G	SER86
G	VAL102
G	SER103
G	SER104
G	SER105
G	ALA128
G	GLY153
G	ALA154
G	GLY155
G	VAL182
G	04J702

site_id	DC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1UE G 704

Chain	Residue
G	TRP403
G	ASN406
G	ASP513
G	LEU516
G	GLY517
G	ALA609
G	UMP701

site_id	DC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE UMP H 701

Chain	Residue
G	ARG469
G	ARG470
H	TYR429
H	CYS489
H	HIS490
H	GLN509
H	ARG510
H	SER511
H	ASP513
H	ASN521
H	HIS551
H	TYR553
H	1UE704

site_id	DC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 04J H 702

Chain	Residue
H	VAL8
H	VAL9
H	ALA10
H	ASP31
H	PHE32
H	PHE35
H	SER36
H	MET87
H	PHE91
H	LEU94
H	ARG97
H	THR172
H	NDP703

site_id	DC4
Number of Residues	19
Details	BINDING SITE FOR RESIDUE NDP H 703

Chain	Residue
H	VAL9
H	ALA10
H	ILE17
H	ILE19
H	ASN21
H	GLY22
H	LEU23
H	TRP25
H	GLY80
H	ARG81
H	LYS82
H	THR83
H	SER86
H	VAL102
H	SER103
H	SER104
H	GLY153
H	ALA154
H	04J702

site_id	DC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1UE H 704

Chain	Residue
H	TRP403
H	ASP513
H	LEU516
H	GLY517
H	MET608
H	ALA609
H	UMP701

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

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)