6TE5

Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001758	molecular_function	retinal dehydrogenase activity
A	0002072	biological_process	optic cup morphogenesis involved in camera-type eye development
A	0002138	biological_process	retinoic acid biosynthetic process
A	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
A	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006629	biological_process	lipid metabolic process
A	0006915	biological_process	apoptotic process
A	0007626	biological_process	locomotory behavior
A	0016491	molecular_function	oxidoreductase activity
A	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
A	0021768	biological_process	nucleus accumbens development
A	0031076	biological_process	embryonic camera-type eye development
A	0042472	biological_process	inner ear morphogenesis
A	0042572	biological_process	retinol metabolic process
A	0042573	biological_process	retinoic acid metabolic process
A	0042574	biological_process	retinal metabolic process
A	0042803	molecular_function	protein homodimerization activity
A	0043065	biological_process	positive regulation of apoptotic process
A	0043584	biological_process	nose development
A	0048048	biological_process	embryonic eye morphogenesis
A	0050885	biological_process	neuromuscular process controlling balance
A	0051289	biological_process	protein homotetramerization
A	0060013	biological_process	righting reflex
A	0060166	biological_process	olfactory pit development
A	0060324	biological_process	face development
A	0070062	cellular_component	extracellular exosome
A	0070324	molecular_function	thyroid hormone binding
A	0070384	biological_process	Harderian gland development
A	0070403	molecular_function	NAD+ binding
B	0001758	molecular_function	retinal dehydrogenase activity
B	0002072	biological_process	optic cup morphogenesis involved in camera-type eye development
B	0002138	biological_process	retinoic acid biosynthetic process
B	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
B	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006629	biological_process	lipid metabolic process
B	0006915	biological_process	apoptotic process
B	0007626	biological_process	locomotory behavior
B	0016491	molecular_function	oxidoreductase activity
B	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
B	0021768	biological_process	nucleus accumbens development
B	0031076	biological_process	embryonic camera-type eye development
B	0042472	biological_process	inner ear morphogenesis
B	0042572	biological_process	retinol metabolic process
B	0042573	biological_process	retinoic acid metabolic process
B	0042574	biological_process	retinal metabolic process
B	0042803	molecular_function	protein homodimerization activity
B	0043065	biological_process	positive regulation of apoptotic process
B	0043584	biological_process	nose development
B	0048048	biological_process	embryonic eye morphogenesis
B	0050885	biological_process	neuromuscular process controlling balance
B	0051289	biological_process	protein homotetramerization
B	0060013	biological_process	righting reflex
B	0060166	biological_process	olfactory pit development
B	0060324	biological_process	face development
B	0070062	cellular_component	extracellular exosome
B	0070324	molecular_function	thyroid hormone binding
B	0070384	biological_process	Harderian gland development
B	0070403	molecular_function	NAD+ binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	binding site for residue N4Q A 602

Chain	Residue
A	GLY136
A	THR140
A	TRP189

---

site_id	AC2
Number of Residues	4
Details	binding site for residue GOL A 603

Chain	Residue
A	LYS266
A	VAL277
B	LYS266
B	VAL277

---

site_id	AC3
Number of Residues	19
Details	binding site for residue NAD B 701

Chain	Residue
A	GLU65
B	ILE177
B	THR178
B	PRO179
B	TRP180
B	LYS204
B	GLU207
B	GLY237
B	GLY241
B	ALA242
B	PHE255
B	SER258
B	VAL261
B	LEU264
B	GLN361
B	LYS364
B	HOH806
A	LYS47
A	LYS48

---

site_id	AC4
Number of Residues	7
Details	binding site for residue N4Q B 702

Chain	Residue
B	GLU135
B	GLY136
B	THR140
B	TRP189
B	ASN469
B	LEU471
B	ALA473

---

site_id	AC5
Number of Residues	35
Details	binding site for Di-peptide NAD A 601 and ASP B 363

Chain	Residue
A	ILE177
A	THR178
A	TRP180
A	LYS204
A	ALA206
A	GLU207
A	GLN208
A	PHE236
A	GLY237
A	GLY241
A	ALA242
A	PHE255
A	GLY257
A	SER258
A	VAL261
A	VAL265
A	ASP358
A	GLN359
A	GLN361
A	PHE362
A	LYS364
A	ILE365
A	LEU366
A	GLU367
B	ARG57
B	GLN359
B	GLN359
B	LYS360
B	GLN361
B	PHE362
B	LYS364
B	ILE365
B	LEU366
B	GLU367
B	SER384

---

site_id	AC6
Number of Residues	35
Details	binding site for Di-peptide NAD A 601 and ASP B 363

Chain	Residue
B	ILE365
B	LEU366
B	GLU367
B	SER384
A	ILE177
A	THR178
A	TRP180
A	LYS204
A	ALA206
A	GLU207
A	GLN208
A	PHE236
A	GLY237
A	GLY241
A	ALA242
A	PHE255
A	GLY257
A	SER258
A	VAL261
A	VAL265
A	ASP358
A	GLN359
A	GLN361
A	PHE362
A	LYS364
A	ILE365
A	LEU366
A	GLU367
B	ARG57
B	GLN359
B	GLN359
B	LYS360
B	GLN361
B	PHE362
B	LYS364

---

Functional Information from PROSITE/UniProt

site_id	PS00070
Number of Residues	12
Details	ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. FfNQGQCCTAAS

Chain	Residue	Details
A	PHE307-SER318

---

site_id	PS00687
Number of Residues	8
Details	ALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. LELGGKNP

Chain	Residue	Details
A	LEU279-PRO286

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU10007, ECO:0000255|PROSITE-ProRule:PRU10008, ECO:0000305|PubMed:27759097

Chain	Residue	Details
A	GLU280
B	GLU280

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	ACT_SITE: Nucleophile => ECO:0000255|PROSITE-ProRule:PRU10007, ECO:0000255|PROSITE-ProRule:PRU10008

Chain	Residue	Details
A	CYS314
B	CYS314

---

site_id	SWS_FT_FI3
Number of Residues	10
Details	BINDING: BINDING => ECO:0000269|PubMed:27759097, ECO:0007744|PDB:5FHZ

Chain	Residue	Details
A	LYS204
B	GLU411
A	GLU207
A	GLY257
A	GLN361
A	GLU411
B	LYS204
B	GLU207
B	GLY257
B	GLN361

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	SITE: Transition state stabilizer => ECO:0000250

Chain	Residue	Details
A	ASN181
B	ASN181

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	MOD_RES: N-acetylalanine => ECO:0000269|Ref.3, ECO:0007744|PubMed:22814378

Chain	Residue	Details
A	ALA2
B	ALA2

---