6TRY

Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001758	molecular_function	retinal dehydrogenase (NAD+) activity
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	0005654	cellular_component	nucleoplasm
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006081	biological_process	aldehyde metabolic process
A	0006629	biological_process	lipid metabolic process
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	0031076	biological_process	embryonic camera-type eye development
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	0043584	biological_process	nose development
A	0048048	biological_process	embryonic eye morphogenesis
A	0051289	biological_process	protein homotetramerization
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 (NAD+) activity
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	0005654	cellular_component	nucleoplasm
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006081	biological_process	aldehyde metabolic process
B	0006629	biological_process	lipid metabolic process
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	0031076	biological_process	embryonic camera-type eye development
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	0043584	biological_process	nose development
B	0048048	biological_process	embryonic eye morphogenesis
B	0051289	biological_process	protein homotetramerization
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	17
Details	binding site for residue NAD A 701

Chain	Residue
A	ILE177
A	ALA242
A	PHE255
A	GLY257
A	SER258
A	VAL261
A	LYS360
B	LYS47
B	LYS48
A	THR178
A	PRO179
A	TRP180
A	LYS204
A	ALA206
A	GLU207
A	GLY237
A	GLY241

---

site_id	AC2
Number of Residues	8
Details	binding site for residue NW8 A 702

Chain	Residue
A	ILE132
A	THR140
A	TRP189
A	CYS313
A	CYS314
A	ASN469
A	LEU471
A	ALA473

---

site_id	AC3
Number of Residues	5
Details	binding site for residue GOL A 703

Chain	Residue
A	LYS266
A	VAL277
A	ASN485
B	LYS266
B	VAL277

---

site_id	AC4
Number of Residues	16
Details	binding site for residue NAD B 801

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	LYS360
B	GLN361
B	LYS364

---

site_id	AC5
Number of Residues	10
Details	binding site for residue NW8 B 802

Chain	Residue
B	ILE132
B	GLY136
B	THR140
B	PHE182
B	TRP189
B	CYS313
B	CYS314
B	THR315
B	ASN469
B	LEU471

---

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	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10007","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10008","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"27759097","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Active site: {"description":"Nucleophile","evidences":[{"source":"PROSITE-ProRule","id":"PRU10007","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10008","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	18
Details	Binding site: {"evidences":[{"source":"PubMed","id":"27759097","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5FHZ","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	Site: {"description":"Transition state stabilizer","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---