6TGW

Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with a selective inhibitor

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	18
Details	binding site for residue NAD A 601

Chain	Residue
A	ILE177
A	GLY241
A	ALA242
A	PHE255
A	GLY257
A	SER258
A	VAL261
A	HOH717
D	LYS47
D	HOH722
A	THR178
A	PRO179
A	TRP180
A	LYS204
A	PRO205
A	ALA206
A	GLU207
A	GLY237

---

site_id	AC2
Number of Residues	8
Details	binding site for residue N98 A 602

Chain	Residue
A	ILE132
A	GLY136
A	THR140
A	TRP189
A	GLN304
A	PHE308
A	LEU471
A	ALA473

---

site_id	AC3
Number of Residues	8
Details	binding site for residue N98 B 601

Chain	Residue
B	THR140
B	TRP189
B	GLN304
B	PHE308
B	ASN469
B	LEU471
B	ALA473
B	LEU489

---

site_id	AC4
Number of Residues	19
Details	binding site for residue NAD B 602

Chain	Residue
B	ILE177
B	THR178
B	PRO179
B	TRP180
B	LYS204
B	ALA206
B	GLU207
B	GLY237
B	GLY241
B	ALA242
B	PHE255
B	SER258
B	VAL261
B	LYS364
B	HOH714
C	LYS47
C	LYS48
C	GLU65
C	HOH729

---

site_id	AC5
Number of Residues	14
Details	binding site for residue NAD C 601

Chain	Residue
C	ILE177
C	THR178
C	TRP180
C	LYS204
C	ALA206
C	GLU207
C	GLY237
C	GLY241
C	ALA242
C	PHE255
C	SER258
C	VAL261
C	LYS360
C	LYS364

---

site_id	AC6
Number of Residues	11
Details	binding site for residue N98 C 602

Chain	Residue
C	ILE132
C	GLY136
C	THR140
C	PHE182
C	TRP189
C	GLN304
C	PHE308
C	THR315
C	ASN469
C	LEU471
C	ALA473

---

site_id	AC7
Number of Residues	7
Details	binding site for residue N98 D 602

Chain	Residue
D	THR140
D	TRP189
D	GLN304
D	PHE308
D	ASN469
D	LEU471
D	ALA473

---

site_id	AC8
Number of Residues	23
Details	binding site for Di-peptide NAD D 601 and LYS D 204

Chain	Residue
D	VAL240
D	GLY241
D	ALA242
D	ILE244
D	PHE255
D	SER258
D	VAL261
D	LYS360
D	LYS364
A	GLN359
D	ALA176
D	ILE177
D	THR178
D	PRO179
D	TRP180
D	LEU203
D	PRO205
D	ALA206
D	GLU207
D	VAL233
D	GLY235
D	PHE236
D	GLY237

---

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	4
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
C	GLU280
D	GLU280

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	ACT_SITE: Nucleophile => ECO:0000255|PROSITE-ProRule:PRU10007, ECO:0000255|PROSITE-ProRule:PRU10008

Chain	Residue	Details
B	CYS314
C	CYS314
D	CYS314
A	CYS314

---

site_id	SWS_FT_FI3
Number of Residues	20
Details	BINDING: BINDING => ECO:0000269|PubMed:27759097, ECO:0007744|PDB:5FHZ

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

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	SITE: Transition state stabilizer => ECO:0000250

Chain	Residue	Details
A	ASN181
B	ASN181
C	ASN181
D	ASN181

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	MOD_RES: N-acetylalanine => ECO:0000269|Ref.3, ECO:0007744|PubMed:22814378

Chain	Residue	Details
B	ALA2
C	ALA2
D	ALA2
A	ALA2

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