Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

2WPF

Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0004791	molecular_function	thioredoxin-disulfide reductase (NADPH) activity
A	0005654	cellular_component	nucleoplasm
A	0005737	cellular_component	cytoplasm
A	0015036	molecular_function	disulfide oxidoreductase activity
A	0015042	molecular_function	trypanothione-disulfide reductase (NADPH) activity
A	0016491	molecular_function	oxidoreductase activity
A	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
A	0020015	cellular_component	glycosome
A	0020023	cellular_component	kinetoplast
A	0031981	cellular_component	nuclear lumen
A	0045454	biological_process	cell redox homeostasis
A	0046872	molecular_function	metal ion binding
A	0050660	molecular_function	flavin adenine dinucleotide binding
A	0097014	cellular_component	ciliary plasm
A	0098869	biological_process	cellular oxidant detoxification
B	0000166	molecular_function	nucleotide binding
B	0004791	molecular_function	thioredoxin-disulfide reductase (NADPH) activity
B	0005654	cellular_component	nucleoplasm
B	0005737	cellular_component	cytoplasm
B	0015036	molecular_function	disulfide oxidoreductase activity
B	0015042	molecular_function	trypanothione-disulfide reductase (NADPH) activity
B	0016491	molecular_function	oxidoreductase activity
B	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
B	0020015	cellular_component	glycosome
B	0020023	cellular_component	kinetoplast
B	0031981	cellular_component	nuclear lumen
B	0045454	biological_process	cell redox homeostasis
B	0046872	molecular_function	metal ion binding
B	0050660	molecular_function	flavin adenine dinucleotide binding
B	0097014	cellular_component	ciliary plasm
B	0098869	biological_process	cellular oxidant detoxification
C	0000166	molecular_function	nucleotide binding
C	0004791	molecular_function	thioredoxin-disulfide reductase (NADPH) activity
C	0005654	cellular_component	nucleoplasm
C	0005737	cellular_component	cytoplasm
C	0015036	molecular_function	disulfide oxidoreductase activity
C	0015042	molecular_function	trypanothione-disulfide reductase (NADPH) activity
C	0016491	molecular_function	oxidoreductase activity
C	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
C	0020015	cellular_component	glycosome
C	0020023	cellular_component	kinetoplast
C	0031981	cellular_component	nuclear lumen
C	0045454	biological_process	cell redox homeostasis
C	0046872	molecular_function	metal ion binding
C	0050660	molecular_function	flavin adenine dinucleotide binding
C	0097014	cellular_component	ciliary plasm
C	0098869	biological_process	cellular oxidant detoxification
D	0000166	molecular_function	nucleotide binding
D	0004791	molecular_function	thioredoxin-disulfide reductase (NADPH) activity
D	0005654	cellular_component	nucleoplasm
D	0005737	cellular_component	cytoplasm
D	0015036	molecular_function	disulfide oxidoreductase activity
D	0015042	molecular_function	trypanothione-disulfide reductase (NADPH) activity
D	0016491	molecular_function	oxidoreductase activity
D	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
D	0020015	cellular_component	glycosome
D	0020023	cellular_component	kinetoplast
D	0031981	cellular_component	nuclear lumen
D	0045454	biological_process	cell redox homeostasis
D	0046872	molecular_function	metal ion binding
D	0050660	molecular_function	flavin adenine dinucleotide binding
D	0097014	cellular_component	ciliary plasm
D	0098869	biological_process	cellular oxidant detoxification

Functional Information from PDB Data

site_id	AC1
Number of Residues	39
Details	BINDING SITE FOR RESIDUE FAD A 998

Chain	Residue
A	ILE10
A	ALA47
A	GLY50
A	THR51
A	CYS52
A	GLY56
A	CYS57
A	LYS60
A	GLY125
A	TRP126
A	GLY127
A	GLY11
A	ALA159
A	THR160
A	GLY161
A	PHE198
A	ARG287
A	ARG290
A	GLY326
A	ASP327
A	MET333
A	LEU334
A	GLY13
A	THR335
A	PRO336
A	HOH2017
A	HOH2272
A	HOH2370
A	HOH2371
A	HOH2372
A	HOH2373
A	HOH2374
B	HIS461
A	SER14
A	GLY15
A	VAL34
A	ASP35
A	VAL36
A	ALA46

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE WPF A 1000

Chain	Residue
A	SER14
A	LEU17
A	GLU18
A	TRP21
A	GLY49
A	TYR110
A	MET113
A	LEU120
A	HOH2023

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CL A 1489

Chain	Residue
A	ASN91
A	TRP92
A	LYS93
A	HOH2071

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 1490

Chain	Residue
A	TYR221
A	ARG222
A	HOH2204

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 1491

Chain	Residue
A	ILE199
A	ALA284
A	GLY286
A	HOH2166
A	HOH2238

site_id	AC6
Number of Residues	41
Details	BINDING SITE FOR RESIDUE FAD B 998

Chain	Residue
B	HOH2289
B	HOH2290
A	HIS461
A	HOH2352
B	ILE10
B	GLY11
B	GLY13
B	SER14
B	GLY15
B	VAL34
B	ASP35
B	VAL36
B	ALA46
B	ALA47
B	GLY50
B	THR51
B	CYS52
B	VAL55
B	GLY56
B	CYS57
B	LYS60
B	GLY125
B	TRP126
B	GLY127
B	ALA159
B	THR160
B	GLY161
B	PHE198
B	ARG287
B	ARG290
B	GLY326
B	ASP327
B	MET333
B	LEU334
B	THR335
B	PRO336
B	HOH2016
B	HOH2191
B	HOH2192
B	HOH2287
B	HOH2288

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE WPF B 1000

Chain	Residue
B	SER14
B	GLU18
B	TRP21
B	GLY49
B	TYR110
B	MET113
B	PHE114
B	LEU120
B	ILE339

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL B 1489

Chain	Residue
B	ARG222
B	HOH2166

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL B 1490

Chain	Residue
B	TRP92
B	LYS93

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE BR B 1491

Chain	Residue
B	ASN224
B	LEU225
B	ARG228
B	ARG235

site_id	BC2
Number of Residues	37
Details	BINDING SITE FOR RESIDUE FAD C 998

Chain	Residue
C	ILE10
C	GLY11
C	GLY13
C	SER14
C	GLY15
C	VAL34
C	ASP35
C	ALA46
C	ALA47
C	GLY50
C	THR51
C	CYS52
C	VAL55
C	GLY56
C	CYS57
C	LYS60
C	GLY125
C	TRP126
C	GLY127
C	ALA159
C	THR160
C	GLY161
C	ILE199
C	ARG287
C	ARG290
C	GLY326
C	ASP327
C	MET333
C	LEU334
C	THR335
C	PRO336
C	HOH2002
C	HOH2012
C	HOH2196
C	HOH2282
D	HIS461
D	HOH2325

site_id	BC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE WPF C 1000

Chain	Residue
C	SER14
C	LEU17
C	GLU18
C	TRP21
C	GLY49
C	TYR110
C	MET113
C	ILE339

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL C 1490

Chain	Residue
C	TYR221
C	ARG222
C	HOH2154

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CL C 1491

Chain	Residue
C	LYS89
C	ASN91
C	TRP92
C	LYS93

site_id	BC6
Number of Residues	41
Details	BINDING SITE FOR RESIDUE FAD D 998

Chain	Residue
C	HIS461
D	ILE10
D	GLY11
D	GLY13
D	SER14
D	GLY15
D	VAL34
D	ASP35
D	VAL36
D	ALA46
D	ALA47
D	GLY50
D	THR51
D	CYS52
D	GLY56
D	CYS57
D	LYS60
D	GLY125
D	GLY127
D	ALA159
D	THR160
D	GLY161
D	PHE198
D	ILE199
D	ARG287
D	ARG290
D	GLY326
D	ASP327
D	MET333
D	LEU334
D	THR335
D	PRO336
D	ALA338
D	HOH2037
D	HOH2156
D	HOH2341
D	HOH2342
D	HOH2343
D	HOH2344
D	HOH2345
D	HOH2346

site_id	BC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE WPF D 1000

Chain	Residue
D	SER14
D	LEU17
D	GLU18
D	TRP21
D	GLY49
D	TYR110
D	MET113
D	PHE114
D	HOH2014
D	HOH2016

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE BR D 1489

Chain	Residue
D	ASN224
D	ARG228
D	ARG235

site_id	BC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE BR D 1490

Chain	Residue
D	ARG222
D	HOH2197

Functional Information from PROSITE/UniProt

site_id	PS00076
Number of Residues	11
Details	PYRIDINE_REDOX_1 Pyridine nucleotide-disulphide oxidoreductases class-I active site. GGtCVnvGCVP

Chain	Residue	Details
A	GLY49-PRO59

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI2
Number of Residues	68
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

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