Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

7C7H

Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2l

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001523	biological_process	retinoid metabolic process
A	0001758	molecular_function	retinal dehydrogenase activity
A	0004032	molecular_function	aldose reductase (NADPH) activity
A	0004033	molecular_function	aldo-keto reductase (NADPH) activity
A	0004303	molecular_function	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
A	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006629	biological_process	lipid metabolic process
A	0006693	biological_process	prostaglandin metabolic process
A	0007186	biological_process	G protein-coupled receptor signaling pathway
A	0007584	biological_process	response to nutrient
A	0008202	biological_process	steroid metabolic process
A	0008284	biological_process	positive regulation of cell population proliferation
A	0008584	biological_process	male gonad development
A	0009267	biological_process	cellular response to starvation
A	0016488	biological_process	farnesol catabolic process
A	0016491	molecular_function	oxidoreductase activity
A	0016655	molecular_function	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
A	0019371	biological_process	cyclooxygenase pathway
A	0030216	biological_process	keratinocyte differentiation
A	0030283	molecular_function	testosterone dehydrogenase [NAD(P)+] activity
A	0032052	molecular_function	bile acid binding
A	0036130	molecular_function	prostaglandin H2 endoperoxidase reductase activity
A	0036131	molecular_function	prostaglandin D2 11-ketoreductase activity
A	0042448	biological_process	progesterone metabolic process
A	0042572	biological_process	retinol metabolic process
A	0042574	biological_process	retinal metabolic process
A	0043170	biological_process	macromolecule metabolic process
A	0044597	biological_process	daunorubicin metabolic process
A	0044598	biological_process	doxorubicin metabolic process
A	0045550	molecular_function	geranylgeranyl reductase activity
A	0045703	molecular_function	ketoreductase activity
A	0047017	molecular_function	prostaglandin F synthase activity
A	0047020	molecular_function	15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity
A	0047023	molecular_function	androsterone dehydrogenase activity
A	0047024	molecular_function	5alpha-androstane-3beta,17beta-diol dehydrogenase activity
A	0047035	molecular_function	testosterone dehydrogenase (NAD+) activity
A	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase activity
A	0047045	molecular_function	testosterone 17-beta-dehydrogenase (NADP+) activity
A	0047086	molecular_function	ketosteroid monooxygenase activity
A	0047787	molecular_function	Delta4-3-oxosteroid 5beta-reductase activity
A	0048385	biological_process	regulation of retinoic acid receptor signaling pathway
A	0051897	biological_process	positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
A	0052650	molecular_function	all-trans-retinol dehydrogenase (NADP+) activity
A	0061370	biological_process	testosterone biosynthetic process
A	0070062	cellular_component	extracellular exosome
A	0070293	biological_process	renal absorption
A	0071277	biological_process	cellular response to calcium ion
A	0071379	biological_process	cellular response to prostaglandin stimulus
A	0071384	biological_process	cellular response to corticosteroid stimulus
A	0071395	biological_process	cellular response to jasmonic acid stimulus
A	0071799	biological_process	cellular response to prostaglandin D stimulus
A	1900053	biological_process	negative regulation of retinoic acid biosynthetic process
A	2000224	biological_process	regulation of testosterone biosynthetic process
A	2000353	biological_process	positive regulation of endothelial cell apoptotic process
A	2000379	biological_process	positive regulation of reactive oxygen species metabolic process
B	0001523	biological_process	retinoid metabolic process
B	0001758	molecular_function	retinal dehydrogenase activity
B	0004032	molecular_function	aldose reductase (NADPH) activity
B	0004033	molecular_function	aldo-keto reductase (NADPH) activity
B	0004303	molecular_function	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
B	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
B	0005515	molecular_function	protein binding
B	0005634	cellular_component	nucleus
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006629	biological_process	lipid metabolic process
B	0006693	biological_process	prostaglandin metabolic process
B	0007186	biological_process	G protein-coupled receptor signaling pathway
B	0007584	biological_process	response to nutrient
B	0008202	biological_process	steroid metabolic process
B	0008284	biological_process	positive regulation of cell population proliferation
B	0008584	biological_process	male gonad development
B	0009267	biological_process	cellular response to starvation
B	0016488	biological_process	farnesol catabolic process
B	0016491	molecular_function	oxidoreductase activity
B	0016655	molecular_function	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
B	0019371	biological_process	cyclooxygenase pathway
B	0030216	biological_process	keratinocyte differentiation
B	0030283	molecular_function	testosterone dehydrogenase [NAD(P)+] activity
B	0032052	molecular_function	bile acid binding
B	0036130	molecular_function	prostaglandin H2 endoperoxidase reductase activity
B	0036131	molecular_function	prostaglandin D2 11-ketoreductase activity
B	0042448	biological_process	progesterone metabolic process
B	0042572	biological_process	retinol metabolic process
B	0042574	biological_process	retinal metabolic process
B	0043170	biological_process	macromolecule metabolic process
B	0044597	biological_process	daunorubicin metabolic process
B	0044598	biological_process	doxorubicin metabolic process
B	0045550	molecular_function	geranylgeranyl reductase activity
B	0045703	molecular_function	ketoreductase activity
B	0047017	molecular_function	prostaglandin F synthase activity
B	0047020	molecular_function	15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity
B	0047023	molecular_function	androsterone dehydrogenase activity
B	0047024	molecular_function	5alpha-androstane-3beta,17beta-diol dehydrogenase activity
B	0047035	molecular_function	testosterone dehydrogenase (NAD+) activity
B	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase activity
B	0047045	molecular_function	testosterone 17-beta-dehydrogenase (NADP+) activity
B	0047086	molecular_function	ketosteroid monooxygenase activity
B	0047787	molecular_function	Delta4-3-oxosteroid 5beta-reductase activity
B	0048385	biological_process	regulation of retinoic acid receptor signaling pathway
B	0051897	biological_process	positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
B	0052650	molecular_function	all-trans-retinol dehydrogenase (NADP+) activity
B	0061370	biological_process	testosterone biosynthetic process
B	0070062	cellular_component	extracellular exosome
B	0070293	biological_process	renal absorption
B	0071277	biological_process	cellular response to calcium ion
B	0071379	biological_process	cellular response to prostaglandin stimulus
B	0071384	biological_process	cellular response to corticosteroid stimulus
B	0071395	biological_process	cellular response to jasmonic acid stimulus
B	0071799	biological_process	cellular response to prostaglandin D stimulus
B	1900053	biological_process	negative regulation of retinoic acid biosynthetic process
B	2000224	biological_process	regulation of testosterone biosynthetic process
B	2000353	biological_process	positive regulation of endothelial cell apoptotic process
B	2000379	biological_process	positive regulation of reactive oxygen species metabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	32
Details	binding site for residue NAP A 401

Chain	Residue
A	GLY22
A	TYR216
A	SER217
A	ALA218
A	LEU219
A	GLY220
A	SER221
A	GLN222
A	LEU236
A	ALA253
A	LEU268
A	THR23
A	ALA269
A	LYS270
A	SER271
A	TYR272
A	ARG276
A	GLN279
A	ASN280
A	PHE306
A	FJU402
A	HOH507
A	TYR24
A	HOH508
A	HOH533
A	HOH544
A	ASP50
A	TYR55
A	HIS117
A	SER166
A	ASN167
A	GLN190

site_id	AC2
Number of Residues	12
Details	binding site for residue FJU A 402

Chain	Residue
A	LEU54
A	TYR55
A	TRP86
A	SER87
A	HIS117
A	MET120
A	SER121
A	LEU122
A	TRP227
A	PHE306
A	PHE311
A	NAP401

site_id	AC3
Number of Residues	30
Details	binding site for residue NAP B 401

Chain	Residue
B	GLY22
B	THR23
B	TYR24
B	ASP50
B	TYR55
B	SER166
B	ASN167
B	GLN190
B	TYR216
B	SER217
B	ALA218
B	LEU219
B	GLY220
B	SER221
B	GLN222
B	ALA253
B	LEU268
B	ALA269
B	LYS270
B	SER271
B	TYR272
B	ARG276
B	GLN279
B	ASN280
B	PHE306
B	FJU402
B	HOH508
B	HOH549
B	HOH552
B	HOH566

site_id	AC4
Number of Residues	7
Details	binding site for residue FJU B 402

Chain	Residue
B	LEU54
B	TYR55
B	TRP86
B	SER87
B	HIS117
B	PHE311
B	NAP401

Functional Information from PROSITE/UniProt

site_id	PS00062
Number of Residues	18
Details	ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. MekckdaglAKSIGVSNF

Chain	Residue	Details
A	MET151-PHE168

site_id	PS00063
Number of Residues	16
Details	ALDOKETO_REDUCTASE_3 Aldo/keto reductase family putative active site signature. LAKSYNeqRIrQNvQV

Chain	Residue	Details
A	LEU268-VAL283

site_id	PS00798
Number of Residues	18
Details	ALDOKETO_REDUCTASE_1 Aldo/keto reductase family signature 1. GFRHIDSAhlynnEeqVG

Chain	Residue	Details
A	GLY45-GLY62

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Proton donor => ECO:0000250

Chain	Residue	Details
A	TYR55
B	TYR55

site_id	SWS_FT_FI2
Number of Residues	14
Details	BINDING: BINDING => ECO:0000269\|PubMed:14979715, ECO:0000269\|PubMed:14996743, ECO:0000269\|PubMed:15087468

Chain	Residue	Details
A	THR23
B	SER166
B	GLN190
B	TYR216
B	LYS270
B	ARG276
A	ASP50
A	SER166
A	GLN190
A	TYR216
A	LYS270
A	ARG276
B	THR23
B	ASP50

site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000250

Chain	Residue	Details
A	HIS117
B	HIS117

site_id	SWS_FT_FI4
Number of Residues	2
Details	SITE: Important for substrate specificity => ECO:0000250

Chain	Residue	Details
A	LEU54
B	LEU54

site_id	SWS_FT_FI5
Number of Residues	2
Details	SITE: Lowers pKa of active site Tyr => ECO:0000250\|UniProtKB:P14550

Chain	Residue	Details
A	LYS84
B	LYS84

site_id	SWS_FT_FI6
Number of Residues	4
Details	SITE: Involved in ligand recognition and product release => ECO:0000269\|PubMed:15087468

Chain	Residue	Details
A	TRP227
A	PHE306
B	TRP227
B	PHE306

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