Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4KY8

Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004146	molecular_function	dihydrofolate reductase activity
A	0004799	molecular_function	thymidylate synthase activity
A	0006231	biological_process	dTMP biosynthetic process
A	0006730	biological_process	one-carbon metabolic process
A	0016741	molecular_function	transferase activity, transferring one-carbon groups
A	0046654	biological_process	tetrahydrofolate biosynthetic process
B	0004146	molecular_function	dihydrofolate reductase activity
B	0004799	molecular_function	thymidylate synthase activity
B	0006231	biological_process	dTMP biosynthetic process
B	0006730	biological_process	one-carbon metabolic process
B	0016741	molecular_function	transferase activity, transferring one-carbon groups
B	0046654	biological_process	tetrahydrofolate biosynthetic process
C	0004146	molecular_function	dihydrofolate reductase activity
C	0004799	molecular_function	thymidylate synthase activity
C	0006231	biological_process	dTMP biosynthetic process
C	0006730	biological_process	one-carbon metabolic process
C	0016741	molecular_function	transferase activity, transferring one-carbon groups
C	0046654	biological_process	tetrahydrofolate biosynthetic process
D	0004146	molecular_function	dihydrofolate reductase activity
D	0004799	molecular_function	thymidylate synthase activity
D	0006231	biological_process	dTMP biosynthetic process
D	0006730	biological_process	one-carbon metabolic process
D	0016741	molecular_function	transferase activity, transferring one-carbon groups
D	0046654	biological_process	tetrahydrofolate biosynthetic process
E	0004146	molecular_function	dihydrofolate reductase activity
E	0004799	molecular_function	thymidylate synthase activity
E	0006231	biological_process	dTMP biosynthetic process
E	0006730	biological_process	one-carbon metabolic process
E	0016741	molecular_function	transferase activity, transferring one-carbon groups
E	0046654	biological_process	tetrahydrofolate biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP A 601

Chain	Residue
A	ALA11
A	ILE75
A	SER76
A	SER77
A	SER78
A	ARG92
A	CYS113
A	GLY114
A	GLY115
A	GLU116
A	SER117
A	ILE19
A	THR145
A	MTX603
A	GLY23
A	GLN24
A	LEU25
A	GLY55
A	ARG56
A	LYS57
A	THR58

site_id	AC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE UFP A 602

Chain	Residue
A	ARG257
A	CYS402
A	ARG423
A	SER424
A	CYS425
A	ASP426
A	GLY430
A	ASN434
A	HIS464
A	TYR466
A	1UF604
B	ARG382
B	ARG383

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE MTX A 603

Chain	Residue
A	VAL9
A	VAL10
A	ALA11
A	LEU25
A	ASP32
A	LEU33
A	LYS34
A	PHE36
A	SER37
A	SER61
A	ILE62
A	ARG70
A	CYS113
A	THR134
A	NDP601

site_id	AC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1UF A 604

Chain	Residue
A	ALA287
A	ILE315
A	TRP316
A	ASN319
A	ASP426
A	LEU429
A	GLY430
A	PHE433
A	TYR466
A	MET519
A	ALA520
A	UFP602

site_id	AC5
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP B 601

Chain	Residue
B	ALA11
B	ILE19
B	GLY23
B	GLN24
B	LEU25
B	GLY55
B	ARG56
B	LYS57
B	THR58
B	ILE75
B	SER76
B	SER77
B	SER78
B	ARG92
B	CYS113
B	GLY114
B	GLY115
B	GLU116
B	SER117
B	THR145
B	MTX603

site_id	AC6
Number of Residues	14
Details	BINDING SITE FOR RESIDUE UFP B 602

Chain	Residue
A	ARG382
A	ARG383
B	ARG257
B	CYS402
B	HIS403
B	ARG423
B	SER424
B	CYS425
B	ASP426
B	GLY430
B	ASN434
B	HIS464
B	TYR466
B	1UF604

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE MTX B 603

Chain	Residue
B	LEU25
B	ASP32
B	LYS34
B	PHE36
B	SER37
B	SER61
B	ILE62
B	ARG70
B	CYS113
B	THR134
B	NDP601
B	VAL9
B	VAL10
B	ALA11

site_id	AC8
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1UF B 604

Chain	Residue
B	ALA287
B	ILE315
B	TRP316
B	ASN319
B	LEU399
B	ASP426
B	LEU429
B	GLY430
B	PHE433
B	TYR466
B	ILE515
B	MET519
B	ALA520
B	UFP602

site_id	AC9
Number of Residues	22
Details	BINDING SITE FOR RESIDUE NDP C 601

Chain	Residue
C	VAL10
C	ALA11
C	ILE19
C	GLY23
C	GLN24
C	LEU25
C	GLY55
C	ARG56
C	LYS57
C	THR58
C	ILE75
C	SER76
C	SER77
C	SER78
C	ARG92
C	CYS113
C	GLY114
C	GLY115
C	GLU116
C	SER117
C	THR145
C	MTX603

site_id	BC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE UFP C 602

Chain	Residue
C	ARG257
C	CYS402
C	ARG423
C	SER424
C	CYS425
C	ASP426
C	GLY430
C	ASN434
C	HIS464
C	TYR466
C	1UF604
D	ARG382
D	ARG383

site_id	BC2
Number of Residues	14
Details	BINDING SITE FOR RESIDUE MTX C 603

Chain	Residue
C	VAL9
C	VAL10
C	ALA11
C	LEU25
C	ASP32
C	LEU33
C	LYS34
C	PHE36
C	SER37
C	ILE62
C	ARG70
C	CYS113
C	THR134
C	NDP601

site_id	BC3
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1UF C 604

Chain	Residue
C	SER290
C	ILE315
C	TRP316
C	ASN319
C	ASP426
C	LEU429
C	GLY430
C	PHE433
C	TYR466
C	MET519
C	ALA520
C	UFP602

site_id	BC4
Number of Residues	22
Details	BINDING SITE FOR RESIDUE NDP D 601

Chain	Residue
D	ALA11
D	ILE19
D	GLY23
D	GLN24
D	LEU25
D	GLY55
D	ARG56
D	LYS57
D	THR58
D	ILE75
D	SER76
D	SER77
D	SER78
D	ARG92
D	CYS113
D	GLY114
D	GLY115
D	GLU116
D	SER117
D	ILE118
D	THR145
D	MTX603

site_id	BC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE UFP D 602

Chain	Residue
C	ARG382
C	ARG383
D	ARG257
D	CYS402
D	HIS403
D	ARG423
D	SER424
D	CYS425
D	ASP426
D	GLY430
D	ASN434
D	HIS464
D	TYR466
D	1UF604

site_id	BC6
Number of Residues	14
Details	BINDING SITE FOR RESIDUE MTX D 603

Chain	Residue
D	VAL9
D	VAL10
D	ALA11
D	LEU25
D	ASP32
D	LYS34
D	PHE36
D	SER37
D	SER61
D	ILE62
D	ARG70
D	CYS113
D	THR134
D	NDP601

site_id	BC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1UF D 604

Chain	Residue
D	ALA287
D	ILE315
D	TRP316
D	ASN319
D	ASP426
D	LEU429
D	GLY430
D	PHE433
D	TYR466
D	ILE515
D	MET519
D	ALA520
D	UFP602

site_id	BC8
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP E 601

Chain	Residue
E	ALA11
E	ILE19
E	GLY23
E	GLN24
E	LEU25
E	GLY55
E	ARG56
E	LYS57
E	THR58
E	ILE75
E	SER76
E	SER77
E	SER78
E	ARG92
E	CYS113
E	GLY114
E	GLY115
E	GLU116
E	SER117
E	THR145
E	MTX603

site_id	BC9
Number of Residues	11
Details	BINDING SITE FOR RESIDUE UFP E 602

Chain	Residue
E	ARG257
E	CYS402
E	ARG423
E	SER424
E	CYS425
E	ASP426
E	GLY430
E	ASN434
E	HIS464
E	TYR466
E	1UF604

site_id	CC1
Number of Residues	16
Details	BINDING SITE FOR RESIDUE MTX E 603

Chain	Residue
E	VAL9
E	VAL10
E	ALA11
E	LEU25
E	ASP32
E	LEU33
E	LYS34
E	PHE36
E	SER37
E	SER61
E	ILE62
E	LEU67
E	ARG70
E	CYS113
E	THR134
E	NDP601

site_id	CC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1UF E 604

Chain	Residue
E	ALA287
E	ILE315
E	TRP316
E	ASN319
E	ASP426
E	LEU429
E	GLY430
E	PHE433
E	TYR466
E	ILE515
E	MET519
E	ALA520
E	UFP602

Functional Information from PROSITE/UniProt

site_id	PS00075
Number of Residues	23
Details	DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGingqLPWsise.DlkfFskiT

Chain	Residue	Details
A	GLY18-THR40

site_id	PS00091
Number of Residues	29
Details	THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrhIltaWNpsalsqma.....LpPCHvlsQYyV

Chain	Residue	Details
A	ARG382-VAL410

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