Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3KJS

Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
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	0000166	molecular_function	nucleotide binding
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	0000166	molecular_function	nucleotide binding
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	0000166	molecular_function	nucleotide binding
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	2
Details	BINDING SITE FOR RESIDUE SO4 A 701

Chain	Residue
A	ARG233
A	ARG235

site_id	AC2
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAP A 702

Chain	Residue
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	ILE154
A	GLY156
A	GLY157
A	SER158
A	VAL159
A	TYR160
A	DQ1602
A	VAL27
A	ALA28
A	ILE35
A	GLY36
A	ASP37
A	GLY38
A	ARG39

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE DQ1 A 602

Chain	Residue
A	VAL26
A	VAL27
A	ALA28
A	ILE41
A	TRP43
A	VAL45
A	ASP48
A	MET49
A	PHE52
A	PRO85
A	ILE154
A	TYR160
A	THR178
A	HOH562
A	NAP702

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 D 601

Chain	Residue
A	ARG257
A	ARG423
A	SER424
D	ARG383
D	ARG384
D	HOH633
D	HOH684

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 B 701

Chain	Residue
B	ARG233
B	ARG235

site_id	AC6
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAP B 702

Chain	Residue
B	VAL27
B	ALA28
B	ILE35
B	ASP37
B	GLY38
B	ARG39
B	SER40
B	ILE41
B	GLY77
B	ARG78
B	LYS79
B	THR80
B	LEU99
B	SER100
B	SER101
B	GLY130
B	GLY131
B	ILE154
B	GLY156
B	GLY157
B	SER158
B	VAL159
B	TYR160
B	HOH544
B	DQ1602
B	HOH625

site_id	AC7
Number of Residues	14
Details	BINDING SITE FOR RESIDUE DQ1 B 602

Chain	Residue
B	VAL26
B	VAL27
B	ALA28
B	ILE41
B	TRP43
B	VAL45
B	ASP48
B	MET49
B	PHE52
B	PRO85
B	ILE154
B	TYR160
B	THR178
B	NAP702

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 601

Chain	Residue
B	ARG383
B	ARG384
B	HOH585
C	ARG257
C	ARG423
C	SER424

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 801

Chain	Residue
B	ARG423
B	SER424
C	ARG383
C	ARG384
C	HOH525
B	ARG257

site_id	BC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 C 701

Chain	Residue
C	ARG233
C	ARG235

site_id	BC2
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAP C 702

Chain	Residue
C	VAL27
C	ALA28
C	ILE35
C	GLY36
C	ASP37
C	GLY38
C	ARG39
C	SER40
C	ILE41
C	GLY77
C	ARG78
C	LYS79
C	THR80
C	LEU99
C	SER100
C	SER101
C	THR102
C	GLY130
C	GLY131
C	ILE154
C	GLY156
C	GLY157
C	SER158
C	VAL159
C	TYR160
C	DQ1602
C	HOH604
C	HOH653

site_id	BC3
Number of Residues	14
Details	BINDING SITE FOR RESIDUE DQ1 C 602

Chain	Residue
C	VAL26
C	VAL27
C	ALA28
C	ILE41
C	TRP43
C	ASN44
C	VAL45
C	ASP48
C	MET49
C	PHE52
C	PRO85
C	ILE154
C	TYR160
C	NAP702

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 D 522

Chain	Residue
A	ARG383
A	ARG384
D	ARG423
D	SER424
D	HOH652

site_id	BC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 D 701

Chain	Residue
D	ARG233
D	ARG235

site_id	BC6
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAP D 702

Chain	Residue
D	VAL27
D	ALA28
D	ILE35
D	GLY36
D	ASP37
D	GLY38
D	ARG39
D	SER40
D	ILE41
D	GLY77
D	ARG78
D	LYS79
D	THR80
D	LEU99
D	SER100
D	SER101
D	GLY130
D	GLY131
D	ILE154
D	GLY155
D	GLY156
D	GLY157
D	SER158
D	VAL159
D	TYR160
D	HOH536
D	DQ1602

site_id	BC7
Number of Residues	15
Details	BINDING SITE FOR RESIDUE DQ1 D 602

Chain	Residue
D	VAL26
D	VAL27
D	ALA28
D	ILE41
D	TRP43
D	VAL45
D	ASP48
D	MET49
D	PHE52
D	PRO85
D	ILE154
D	TYR160
D	THR178
D	HOH610
D	NAP702

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 901

Chain	Residue
A	ARG286
A	TRP289
A	HOH567

site_id	BC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 902

Chain	Residue
A	SER212
A	GLU214
B	SER467

site_id	CC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO D 903

Chain	Residue
C	SER467
D	ILE211
D	SER212
D	GLU213
D	GLU214
D	TYR226

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO B 904

Chain	Residue
B	GLU295
B	ILE316
B	TRP317
B	ASN320

site_id	CC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO B 905

Chain	Residue
B	ARG301
B	HIS349

site_id	CC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 906

Chain	Residue
A	PHE51
A	THR210
A	GLU228
A	LYS229

site_id	CC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 907

Chain	Residue
A	ILE316
A	PHE433

site_id	CC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO D 908

Chain	Residue
D	TYR176
D	LYS229
D	ALA510
D	HOH543
D	HOH700

site_id	CC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO C 909

Chain	Residue
C	SER212
C	GLU214
C	TYR226
C	HOH629
D	SER467

site_id	CC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO D 910

Chain	Residue
D	PHE288
D	GLY313
D	HIS315
D	ILE316

site_id	CC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO B 912

Chain	Residue
A	SER467
B	SER212
B	GLU214
B	TYR226

site_id	DC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO C 913

Chain	Residue
C	GLU295
C	ILE316
C	TRP317
C	ASN320
C	LEU400

Functional Information from PROSITE/UniProt

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

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

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