Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3IRO

Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate

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	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	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	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	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

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 2CY A 601

Chain	Residue
A	VAL26
A	TYR160
A	THR178
A	NDP701
A	VAL27
A	ALA28
A	ASP48
A	MET49
A	PHE52
A	THR80
A	SER83
A	ILE154

site_id	AC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NDP A 701

Chain	Residue
A	ALA28
A	ILE35
A	ARG39
A	SER40
A	ILE41
A	GLY77
A	ARG78
A	LYS79
A	THR80
A	LEU99
A	SER100
A	SER101
A	THR102
A	GLY130
A	GLY131
A	GLY155
A	GLY156
A	GLY157
A	SER158
A	TYR160
A	2CY601

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PO4 A 802

Chain	Residue
A	ARG383
A	ARG384
B	ARG423
B	SER424

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 807

Chain	Residue
A	VAL193
A	TRP206
A	ARG208

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT A 808

Chain	Residue
A	VAL253
A	HIS255
A	SER467
C	SER212

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 809

Chain	Residue
A	ASN474
C	GLU209
C	ILE211

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 2CY B 602

Chain	Residue
B	VAL26
B	VAL27
B	ALA28
B	ILE41
B	ASP48
B	MET49
B	ARG53
B	THR80
B	ILE84
B	PRO85
B	LEU91
B	ILE154
B	THR178
B	NDP702

site_id	AC8
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NDP B 702

Chain	Residue
B	ALA28
B	ILE35
B	GLY38
B	ARG39
B	SER40
B	ILE41
B	GLY77
B	ARG78
B	LYS79
B	THR80
B	SER83
B	LEU99
B	SER100
B	SER101
B	THR102
B	GLY130
B	GLY131
B	ILE154
B	GLY155
B	GLY156
B	GLY157
B	SER158
B	TYR160
B	2CY602

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PO4 B 801

Chain	Residue
A	ARG423
A	SER424
B	ARG384
B	HOH1044

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL B 806

Chain	Residue
B	ALA371
B	ILE372
B	THR375
B	ARG384

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ACT B 811

Chain	Residue
B	CYS403
B	GLN422
B	CYS425
B	ASP426
B	GLY430
B	ASN434

site_id	BC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 2CY C 603

Chain	Residue
C	VAL26
C	VAL27
C	ALA28
C	ASP48
C	MET49
C	PHE52
C	THR80
C	ILE84
C	PRO85
C	ILE154
C	TYR160
C	THR178
C	NDP703

site_id	BC4
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NDP C 703

Chain	Residue
C	VAL27
C	ALA28
C	ILE35
C	GLY38
C	ARG39
C	SER40
C	ILE41
C	GLY77
C	ARG78
C	LYS79
C	THR80
C	SER100
C	SER101
C	THR102
C	GLY130
C	GLY131
C	ILE154
C	GLY155
C	GLY156
C	GLY157
C	SER158
C	VAL159
C	TYR160
C	2CY603

site_id	BC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE PO4 C 803

Chain	Residue
C	ARG423
C	SER424
D	ARG384

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE PO4 C 804

Chain	Residue
C	ARG383
C	ARG384
D	ARG423
D	SER424

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 805

Chain	Residue
A	ARG249
C	TRP206
C	GLN207
C	ARG208

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT C 812

Chain	Residue
C	ILE316
C	GLY430
C	PHE433
C	ACT813

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT C 813

Chain	Residue
C	GLU295
C	TRP317
C	TYR343
C	HIS404
C	ACT812

site_id	CC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 2CY D 604

Chain	Residue
D	VAL26
D	VAL27
D	ASP48
D	MET49
D	PHE52
D	THR80
D	PRO85
D	PHE88
D	ILE154
D	TYR160
D	THR178
D	NDP704

site_id	CC2
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NDP D 704

Chain	Residue
D	ALA28
D	ILE35
D	GLY38
D	ARG39
D	SER40
D	ILE41
D	TRP43
D	GLY77
D	ARG78
D	LYS79
D	THR80
D	SER83
D	LEU99
D	SER100
D	SER101
D	THR102
D	GLY130
D	GLY131
D	ILE154
D	GLY155
D	GLY156
D	GLY157
D	SER158
D	TYR160
D	2CY604

site_id	CC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT D 810

Chain	Residue
B	ASN474
D	ARG208
D	GLU209
D	THR210
D	HOH1073

site_id	CC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT D 814

Chain	Residue
D	GLN422
D	CYS425
D	ASP426
D	GLY430
D	ASN434

site_id	CC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT D 815

Chain	Residue
D	ILE316
D	LEU429
D	PHE433

site_id	CC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE ACT D 816

Chain	Residue
B	ARG208
D	ASN474

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	GLY34-THR56

site_id	PS00091
Number of Residues	29
Details	THYMIDYLATE_SYNTHASE Thymidylate synthase active site. RrmLftaWNpsalprma.....LpPCHllaQFyV

Chain	Residue	Details
A	ARG383-VAL411

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: ACT_SITE => ECO:0000250

Chain	Residue	Details
A	CYS403
B	CYS403
C	CYS403
D	CYS403

site_id	SWS_FT_FI2
Number of Residues	60
Details	BINDING:

Chain	Residue	Details
A	VAL26
A	THR178
A	ARG257
A	HIS404
A	GLN422
A	ASN434
A	HIS464
B	VAL26
B	ALA28
B	GLY34
B	ASP48
A	ALA28
B	ARG78
B	LEU99
B	ILE154
B	GLY155
B	TYR160
B	THR178
B	ARG257
B	HIS404
B	GLN422
B	ASN434
A	GLY34
B	HIS464
C	VAL26
C	ALA28
C	GLY34
C	ASP48
C	ARG78
C	LEU99
C	ILE154
C	GLY155
C	TYR160
A	ASP48
C	THR178
C	ARG257
C	HIS404
C	GLN422
C	ASN434
C	HIS464
D	VAL26
D	ALA28
D	GLY34
D	ASP48
A	ARG78
D	ARG78
D	LEU99
D	ILE154
D	GLY155
D	TYR160
D	THR178
D	ARG257
D	HIS404
D	GLN422
D	ASN434
A	LEU99
D	HIS464
A	ILE154
A	GLY155
A	TYR160

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