5L13

Structure of ALDH2 in complex with 2P3

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
A	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
A	0005739	cellular_component	mitochondrion
A	0005759	cellular_component	mitochondrial matrix
A	0005975	biological_process	carbohydrate metabolic process
A	0006066	biological_process	alcohol metabolic process
A	0006067	biological_process	ethanol metabolic process
A	0006068	biological_process	ethanol catabolic process
A	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
A	0009055	molecular_function	electron transfer activity
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	0018937	biological_process	nitroglycerin metabolic process
A	0046185	biological_process	aldehyde catabolic process
A	0051287	molecular_function	NAD binding
A	0070062	cellular_component	extracellular exosome
A	0106435	molecular_function	carboxylesterase activity
A	0110095	biological_process	cellular detoxification of aldehyde
A	1903179	biological_process	regulation of dopamine biosynthetic process
A	1905627	biological_process	regulation of serotonin biosynthetic process
B	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
B	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
B	0005739	cellular_component	mitochondrion
B	0005759	cellular_component	mitochondrial matrix
B	0005975	biological_process	carbohydrate metabolic process
B	0006066	biological_process	alcohol metabolic process
B	0006067	biological_process	ethanol metabolic process
B	0006068	biological_process	ethanol catabolic process
B	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
B	0009055	molecular_function	electron transfer activity
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	0018937	biological_process	nitroglycerin metabolic process
B	0046185	biological_process	aldehyde catabolic process
B	0051287	molecular_function	NAD binding
B	0070062	cellular_component	extracellular exosome
B	0106435	molecular_function	carboxylesterase activity
B	0110095	biological_process	cellular detoxification of aldehyde
B	1903179	biological_process	regulation of dopamine biosynthetic process
B	1905627	biological_process	regulation of serotonin biosynthetic process
C	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
C	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
C	0005739	cellular_component	mitochondrion
C	0005759	cellular_component	mitochondrial matrix
C	0005975	biological_process	carbohydrate metabolic process
C	0006066	biological_process	alcohol metabolic process
C	0006067	biological_process	ethanol metabolic process
C	0006068	biological_process	ethanol catabolic process
C	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
C	0009055	molecular_function	electron transfer activity
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	0018937	biological_process	nitroglycerin metabolic process
C	0046185	biological_process	aldehyde catabolic process
C	0051287	molecular_function	NAD binding
C	0070062	cellular_component	extracellular exosome
C	0106435	molecular_function	carboxylesterase activity
C	0110095	biological_process	cellular detoxification of aldehyde
C	1903179	biological_process	regulation of dopamine biosynthetic process
C	1905627	biological_process	regulation of serotonin biosynthetic process
D	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
D	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
D	0005739	cellular_component	mitochondrion
D	0005759	cellular_component	mitochondrial matrix
D	0005975	biological_process	carbohydrate metabolic process
D	0006066	biological_process	alcohol metabolic process
D	0006067	biological_process	ethanol metabolic process
D	0006068	biological_process	ethanol catabolic process
D	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
D	0009055	molecular_function	electron transfer activity
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	0018937	biological_process	nitroglycerin metabolic process
D	0046185	biological_process	aldehyde catabolic process
D	0051287	molecular_function	NAD binding
D	0070062	cellular_component	extracellular exosome
D	0106435	molecular_function	carboxylesterase activity
D	0110095	biological_process	cellular detoxification of aldehyde
D	1903179	biological_process	regulation of dopamine biosynthetic process
D	1905627	biological_process	regulation of serotonin biosynthetic process
E	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
E	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
E	0005739	cellular_component	mitochondrion
E	0005759	cellular_component	mitochondrial matrix
E	0005975	biological_process	carbohydrate metabolic process
E	0006066	biological_process	alcohol metabolic process
E	0006067	biological_process	ethanol metabolic process
E	0006068	biological_process	ethanol catabolic process
E	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
E	0009055	molecular_function	electron transfer activity
E	0016491	molecular_function	oxidoreductase activity
E	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
E	0018937	biological_process	nitroglycerin metabolic process
E	0046185	biological_process	aldehyde catabolic process
E	0051287	molecular_function	NAD binding
E	0070062	cellular_component	extracellular exosome
E	0106435	molecular_function	carboxylesterase activity
E	0110095	biological_process	cellular detoxification of aldehyde
E	1903179	biological_process	regulation of dopamine biosynthetic process
E	1905627	biological_process	regulation of serotonin biosynthetic process
F	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
F	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
F	0005739	cellular_component	mitochondrion
F	0005759	cellular_component	mitochondrial matrix
F	0005975	biological_process	carbohydrate metabolic process
F	0006066	biological_process	alcohol metabolic process
F	0006067	biological_process	ethanol metabolic process
F	0006068	biological_process	ethanol catabolic process
F	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
F	0009055	molecular_function	electron transfer activity
F	0016491	molecular_function	oxidoreductase activity
F	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
F	0018937	biological_process	nitroglycerin metabolic process
F	0046185	biological_process	aldehyde catabolic process
F	0051287	molecular_function	NAD binding
F	0070062	cellular_component	extracellular exosome
F	0106435	molecular_function	carboxylesterase activity
F	0110095	biological_process	cellular detoxification of aldehyde
F	1903179	biological_process	regulation of dopamine biosynthetic process
F	1905627	biological_process	regulation of serotonin biosynthetic process
G	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
G	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
G	0005739	cellular_component	mitochondrion
G	0005759	cellular_component	mitochondrial matrix
G	0005975	biological_process	carbohydrate metabolic process
G	0006066	biological_process	alcohol metabolic process
G	0006067	biological_process	ethanol metabolic process
G	0006068	biological_process	ethanol catabolic process
G	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
G	0009055	molecular_function	electron transfer activity
G	0016491	molecular_function	oxidoreductase activity
G	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
G	0018937	biological_process	nitroglycerin metabolic process
G	0046185	biological_process	aldehyde catabolic process
G	0051287	molecular_function	NAD binding
G	0070062	cellular_component	extracellular exosome
G	0106435	molecular_function	carboxylesterase activity
G	0110095	biological_process	cellular detoxification of aldehyde
G	1903179	biological_process	regulation of dopamine biosynthetic process
G	1905627	biological_process	regulation of serotonin biosynthetic process
H	0004029	molecular_function	aldehyde dehydrogenase (NAD+) activity
H	0004030	molecular_function	aldehyde dehydrogenase [NAD(P)+] activity
H	0005739	cellular_component	mitochondrion
H	0005759	cellular_component	mitochondrial matrix
H	0005975	biological_process	carbohydrate metabolic process
H	0006066	biological_process	alcohol metabolic process
H	0006067	biological_process	ethanol metabolic process
H	0006068	biological_process	ethanol catabolic process
H	0008957	molecular_function	phenylacetaldehyde dehydrogenase (NAD+) activity
H	0009055	molecular_function	electron transfer activity
H	0016491	molecular_function	oxidoreductase activity
H	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
H	0018937	biological_process	nitroglycerin metabolic process
H	0046185	biological_process	aldehyde catabolic process
H	0051287	molecular_function	NAD binding
H	0070062	cellular_component	extracellular exosome
H	0106435	molecular_function	carboxylesterase activity
H	0110095	biological_process	cellular detoxification of aldehyde
H	1903179	biological_process	regulation of dopamine biosynthetic process
H	1905627	biological_process	regulation of serotonin biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue NA A 601

Chain	Residue
A	THR39
A	VAL40
A	ASP109
A	GLN196
A	HOH707

---

site_id	AC2
Number of Residues	6
Details	binding site for residue EDO A 602

Chain	Residue
B	GLN444
D	PHE151
A	TYR153
A	ARG155
B	ASN440
B	SER443

---

site_id	AC3
Number of Residues	5
Details	binding site for residue EDO A 603

Chain	Residue
A	PHE18
A	ASP98
A	TYR101
A	TYR203
A	HOH712

---

site_id	AC4
Number of Residues	4
Details	binding site for residue GAI A 604

Chain	Residue
A	GLU157
A	PRO158
A	VAL159
B	TYR468

---

site_id	AC5
Number of Residues	4
Details	binding site for residue GAI A 605

Chain	Residue
A	PHE459
A	HOH756
B	ASP147
B	PHE150

---

site_id	AC6
Number of Residues	8
Details	binding site for residue 6ZE A 606

Chain	Residue
A	PHE170
A	MET174
A	PHE296
A	CYS301
A	CYS302
A	CYS303
A	ASP457
A	PHE459

---

site_id	AC7
Number of Residues	4
Details	binding site for residue NA B 601

Chain	Residue
B	THR39
B	VAL40
B	ASP109
B	GLN196

---

site_id	AC8
Number of Residues	5
Details	binding site for residue EDO B 602

Chain	Residue
A	ASN440
A	SER443
B	TYR153
B	ARG155
C	PHE151

---

site_id	AC9
Number of Residues	5
Details	binding site for residue EDO B 603

Chain	Residue
B	PHE151
C	TYR153
C	ARG155
D	ASN440
D	SER443

---

site_id	AD1
Number of Residues	4
Details	binding site for residue GAI B 604

Chain	Residue
A	TYR468
B	GLU157
B	PRO158
B	VAL159

---

site_id	AD2
Number of Residues	9
Details	binding site for residue 6ZE B 605

Chain	Residue
B	PHE170
B	MET174
B	TRP177
B	PHE296
B	CYS301
B	CYS302
B	CYS303
B	ASP457
B	PHE459

---

site_id	AD3
Number of Residues	5
Details	binding site for residue NA C 601

Chain	Residue
C	THR39
C	VAL40
C	ASP109
C	GLN196
C	HOH880

---

site_id	AD4
Number of Residues	7
Details	binding site for residue GAI C 602

Chain	Residue
C	GLU157
C	PRO158
C	VAL159
C	HOH882
C	HOH884
D	GLN447
D	TYR468

---

site_id	AD5
Number of Residues	10
Details	binding site for residue 6ZE C 603

Chain	Residue
C	VAL120
C	MET124
C	PHE170
C	MET174
C	PHE296
C	CYS301
C	CYS302
C	CYS303
C	ASP457
C	PHE459

---

site_id	AD6
Number of Residues	6
Details	binding site for residue NA D 601

Chain	Residue
D	THR39
D	VAL40
D	ASP109
D	GLN196
D	HOH795
D	HOH832

---

site_id	AD7
Number of Residues	3
Details	binding site for residue EDO D 602

Chain	Residue
D	PHE18
D	TYR101
D	TYR203

---

site_id	AD8
Number of Residues	4
Details	binding site for residue GAI D 603

Chain	Residue
C	PHE459
D	ILE146
D	ASP147
D	PHE150

---

site_id	AD9
Number of Residues	5
Details	binding site for residue GAI D 604

Chain	Residue
C	TYR468
D	GLU157
D	PRO158
D	VAL159
D	HOH737

---

site_id	AE1
Number of Residues	3
Details	binding site for residue GAI D 605

Chain	Residue
D	PRO167
D	TRP168
D	ASN169

---

site_id	AE2
Number of Residues	3
Details	binding site for residue GAI D 606

Chain	Residue
C	ASP147
D	PHE459
D	HOH826

---

site_id	AE3
Number of Residues	12
Details	binding site for residue 6ZE D 607

Chain	Residue
D	MET124
D	PHE170
D	MET174
D	TRP177
D	GLU268
D	PHE296
D	CYS301
D	CYS302
D	CYS303
D	ASP457
D	PHE459
D	PHE465

---

site_id	AE4
Number of Residues	6
Details	binding site for residue NA E 601

Chain	Residue
E	THR39
E	VAL40
E	ASP109
E	GLN196
E	HOH718
E	HOH847

---

site_id	AE5
Number of Residues	4
Details	binding site for residue EDO E 602

Chain	Residue
E	TYR153
E	ARG155
F	SER443
H	PHE151

---

site_id	AE6
Number of Residues	2
Details	binding site for residue EDO E 603

Chain	Residue
E	PRO496
G	ILE413

---

site_id	AE7
Number of Residues	3
Details	binding site for residue GAI E 604

Chain	Residue
E	GLU157
E	PRO158
E	VAL159

---

site_id	AE8
Number of Residues	4
Details	binding site for residue GAI E 605

Chain	Residue
E	ILE146
E	ASP147
E	PHE150
F	PHE459

---

site_id	AE9
Number of Residues	2
Details	binding site for residue GAI E 606

Chain	Residue
E	GLY225
E	ALA230

---

site_id	AF1
Number of Residues	10
Details	binding site for residue 6ZE E 607

Chain	Residue
E	VAL120
E	PHE170
E	MET174
E	TRP177
E	PHE296
E	CYS301
E	CYS302
E	CYS303
E	ASP457
E	PHE459

---

site_id	AF2
Number of Residues	4
Details	binding site for residue NA F 601

Chain	Residue
F	THR39
F	VAL40
F	ASP109
F	GLN196

---

site_id	AF3
Number of Residues	4
Details	binding site for residue EDO F 602

Chain	Residue
E	ASN440
E	SER443
F	TYR153
F	ARG155

---

site_id	AF4
Number of Residues	3
Details	binding site for residue EDO F 603

Chain	Residue
F	PHE18
F	ASP98
F	TYR203

---

site_id	AF5
Number of Residues	3
Details	binding site for residue GAI F 604

Chain	Residue
F	GLU157
F	PRO158
F	VAL159

---

site_id	AF6
Number of Residues	10
Details	binding site for residue 6ZE F 605

Chain	Residue
F	PHE170
F	MET174
F	TRP177
F	PHE292
F	PHE296
F	CYS301
F	CYS302
F	CYS303
F	ASP457
F	PHE459

---

site_id	AF7
Number of Residues	4
Details	binding site for residue NA G 601

Chain	Residue
G	THR39
G	VAL40
G	ASP109
G	GLN196

---

site_id	AF8
Number of Residues	4
Details	binding site for residue EDO G 602

Chain	Residue
F	PHE151
G	TYR153
G	ARG155
H	SER443

---

site_id	AF9
Number of Residues	6
Details	binding site for residue EDO G 603

Chain	Residue
E	GLN497
G	TYR441
G	GLN444
G	ALA445
G	HOH758
G	HOH801

---

site_id	AG1
Number of Residues	5
Details	binding site for residue EDO G 604

Chain	Residue
G	ASN41
G	THR44
G	GLU46
G	ILE48
G	LEU108

---

site_id	AG2
Number of Residues	6
Details	binding site for residue GAI G 605

Chain	Residue
G	GLU157
G	PRO158
G	VAL159
G	HOH789
G	HOH792
H	TYR468

---

site_id	AG3
Number of Residues	3
Details	binding site for residue GAI G 606

Chain	Residue
G	ASP147
G	PHE150
H	PHE459

---

site_id	AG4
Number of Residues	2
Details	binding site for residue GAI G 607

Chain	Residue
G	TYR101
G	TYR203

---

site_id	AG5
Number of Residues	8
Details	binding site for residue 6ZE G 608

Chain	Residue
G	PHE170
G	MET174
G	PHE296
G	CYS301
G	CYS302
G	CYS303
G	ASP457
G	PHE459

---

site_id	AG6
Number of Residues	5
Details	binding site for residue NA H 601

Chain	Residue
H	THR39
H	VAL40
H	ASP109
H	GLN196
H	HOH728

---

site_id	AG7
Number of Residues	6
Details	binding site for residue GAI H 602

Chain	Residue
G	TYR468
H	GLU157
H	PRO158
H	VAL159
H	HOH819
H	HOH825

---

site_id	AG8
Number of Residues	11
Details	binding site for residue 6ZE H 603

Chain	Residue
H	MET124
H	PHE170
H	LEU173
H	MET174
H	TRP177
H	PHE296
H	CYS301
H	CYS302
H	CYS303
H	ASP457
H	PHE459

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE295-SER306

---

site_id	PS00539
Number of Residues	6
Details	PYROKININ Pyrokinins signature. FGPRLG

Chain	Residue	Details
A	PHE-9-GLY-4

---

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

Chain	Residue	Details
A	LEU267-PRO274

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	Active site: {"description":"Proton acceptor"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	Active site: {"description":"Nucleophile"}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	40
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	8
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"UniProtKB","id":"P20000","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	72
Details	Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P47738","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
A	LYS192	electrostatic stabiliser
A	GLU268	electrostatic stabiliser, proton acceptor, proton donor
A	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
A	GLU399	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
B	LYS192	electrostatic stabiliser
B	GLU268	electrostatic stabiliser, proton acceptor, proton donor
B	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
B	GLU399	electrostatic stabiliser

---

site_id	MCSA3
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
C	LYS192	electrostatic stabiliser
C	GLU268	electrostatic stabiliser, proton acceptor, proton donor
C	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
C	GLU399	electrostatic stabiliser

---

site_id	MCSA4
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
D	LYS192	electrostatic stabiliser
D	GLU268	electrostatic stabiliser, proton acceptor, proton donor
D	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
D	GLU399	electrostatic stabiliser

---

site_id	MCSA5
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
E	LYS192	electrostatic stabiliser
E	GLU268	electrostatic stabiliser, proton acceptor, proton donor
E	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
E	GLU399	electrostatic stabiliser

---

site_id	MCSA6
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
F	LYS192	electrostatic stabiliser
F	GLU268	electrostatic stabiliser, proton acceptor, proton donor
F	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
F	GLU399	electrostatic stabiliser

---

site_id	MCSA7
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
G	LYS192	electrostatic stabiliser
G	GLU268	electrostatic stabiliser, proton acceptor, proton donor
G	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
G	GLU399	electrostatic stabiliser

---

site_id	MCSA8
Number of Residues	4
Details	M-CSA 803

Chain	Residue	Details
H	LYS192	electrostatic stabiliser
H	GLU268	electrostatic stabiliser, proton acceptor, proton donor
H	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
H	GLU399	electrostatic stabiliser

---