Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4FR8

Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin

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	13
Details	BINDING SITE FOR RESIDUE TNG A 601

Chain	Residue
A	ASN169
A	SER303
A	ASP457
A	PHE459
A	HOH1000
A	PHE170
A	LEU173
A	MET174
A	TRP177
A	GLN268
A	PHE296
A	SER301
A	CYS302

site_id	AC2
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD A 1001

Chain	Residue
A	ILE165
A	ILE166
A	TRP168
A	LYS192
A	ALA194
A	GLU195
A	GLN196
A	GLY225
A	GLY229
A	ALA230
A	PHE243
A	GLY245
A	SER246
A	ILE249
A	VAL252
A	ILE253
A	GLN349
A	LYS352
A	GLU399
A	PHE401
A	MG603
A	HOH816
A	HOH926
A	HOH942
A	HOH980
A	HOH982
A	HOH994
A	HOH996

site_id	AC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 603

Chain	Residue
A	HOH942
A	HOH980
A	NAD1001

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE URE A 604

Chain	Residue
A	PHE70
A	GLU157
A	PRO158
A	VAL159
A	HOH776
A	HOH985
B	TYR468

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 605

Chain	Residue
A	THR39
A	VAL40
A	ASP109
A	GLN196
A	HOH806
A	HOH1042

site_id	AC6
Number of Residues	19
Details	BINDING SITE FOR RESIDUE ADP B 1001

Chain	Residue
B	ILE165
B	ILE166
B	TRP168
B	LYS192
B	ALA194
B	GLU195
B	GLN196
B	GLY225
B	GLY229
B	ALA230
B	PHE243
B	SER246
B	ILE249
B	ILE253
B	MG1002
B	HOH1272
B	HOH1276
B	HOH1279
B	HOH1364

site_id	AC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG B 1002

Chain	Residue
B	ADP1001

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE URE B 1003

Chain	Residue
A	TYR468
B	GLU157
B	PRO158
B	VAL159
B	HOH1184
B	HOH1362

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA B 1004

Chain	Residue
B	THR39
B	VAL40
B	ASP109
B	GLN196
B	HOH1414

site_id	BC1
Number of Residues	23
Details	BINDING SITE FOR RESIDUE NAD C 1001

Chain	Residue
C	GLY245
C	SER246
C	ILE249
C	ILE253
C	GLN349
C	LYS352
C	GLU399
C	PHE401
C	MG1002
C	HOH1273
C	HOH1361
C	HOH1367
C	ILE165
C	ILE166
C	TRP168
C	LYS192
C	ALA194
C	GLU195
C	GLN196
C	GLY225
C	GLY229
C	ALA230
C	PHE243

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG C 1002

Chain	Residue
C	NAD1001
C	HOH1315

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE C 1003

Chain	Residue
C	GLU157
C	PRO158
C	VAL159
C	HOH1291
C	HOH1304

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA C 1004

Chain	Residue
C	THR39
C	VAL40
C	ASP109
C	GLN196
C	HOH1438

site_id	BC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE URE C 1005

Chain	Residue
C	GLN13
C	ASP336

site_id	BC6
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD D 1001

Chain	Residue
D	ILE165
D	ILE166
D	TRP168
D	LYS192
D	GLU195
D	GLN196
D	GLY225
D	GLY229
D	ALA230
D	PHE243
D	GLY245
D	SER246
D	ILE249
D	ILE253
D	GLN349
D	LYS352
D	GLU399
D	PHE401
D	MG1002
D	HOH1299
D	HOH1425
D	HOH1434
D	HOH1466
D	HOH1484

site_id	BC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG D 1002

Chain	Residue
D	NAD1001
D	HOH1415

site_id	BC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE D 1003

Chain	Residue
D	GLU157
D	PRO158
D	VAL159
D	HOH1193
D	HOH1393

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA D 1004

Chain	Residue
D	THR39
D	VAL40
D	ASP109
D	GLN196
D	HOH1296

site_id	CC1
Number of Residues	20
Details	BINDING SITE FOR RESIDUE ADP E 1001

Chain	Residue
E	ILE165
E	ILE166
E	TRP168
E	LYS192
E	ALA194
E	GLU195
E	GLN196
E	GLY225
E	GLY229
E	ALA230
E	PHE243
E	GLY245
E	SER246
E	ILE249
E	ILE253
E	GLN349
E	MG1002
E	HOH1222
E	HOH1243
E	HOH1345

site_id	CC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG E 1002

Chain	Residue
E	ADP1001

site_id	CC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA E 1003

Chain	Residue
E	THR39
E	VAL40
E	ASP109
E	GLN196

site_id	CC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE URE E 1004

Chain	Residue
E	LEU436
E	ASN440
E	HOH1317
H	ASN440

site_id	CC5
Number of Residues	24
Details	BINDING SITE FOR RESIDUE NAD F 1001

Chain	Residue
F	ILE165
F	ILE166
F	TRP168
F	LYS192
F	ALA194
F	GLU195
F	GLN196
F	GLY225
F	GLY229
F	ALA230
F	PHE243
F	GLY245
F	SER246
F	ILE249
F	ILE253
F	GLN349
F	LYS352
F	GLU399
F	PHE401
F	MG1002
F	HOH1189
F	HOH1248
F	HOH1297
F	HOH1340

site_id	CC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG F 1002

Chain	Residue
F	NAD1001

site_id	CC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA F 1003

Chain	Residue
F	THR39
F	VAL40
F	ASP109
F	GLN196
F	HOH1423

site_id	CC8
Number of Residues	17
Details	BINDING SITE FOR RESIDUE ADP G 1001

Chain	Residue
G	ILE165
G	ILE166
G	TRP168
G	LYS192
G	ALA194
G	GLU195
G	GLY225
G	GLY229
G	ALA230
G	PHE243
G	SER246
G	ILE249
G	ILE253
G	MG1002
G	HOH1229
G	HOH1299
G	HOH1354

site_id	CC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG G 1002

Chain	Residue
G	ADP1001
G	HOH1299

site_id	DC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA G 1003

Chain	Residue
G	THR39
G	VAL40
G	ASP109
G	GLN196
G	HOH1219

site_id	DC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE BTB G 1004

Chain	Residue
D	PHE18
D	TYR101
D	TYR203
D	HOH1174
G	ASP282
G	MET283
G	ASP284
G	GLU317
G	ARG321
G	HOH1318

site_id	DC3
Number of Residues	22
Details	BINDING SITE FOR RESIDUE ADP H 1001

Chain	Residue
H	ILE165
H	ILE166
H	TRP168
H	LYS192
H	ALA194
H	GLU195
H	GLN196
H	GLY225
H	GLY229
H	ALA230
H	PHE243
H	GLY245
H	SER246
H	ILE249
H	ILE253
H	GLN349
H	MG1002
H	HOH1265
H	HOH1300
H	HOH1308
H	HOH1432
H	HOH1435

site_id	DC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG H 1002

Chain	Residue
H	ADP1001
H	HOH1300

site_id	DC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA H 1003

Chain	Residue
H	THR39
H	VAL40
H	ASP109
H	GLN196
H	HOH1280

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE295-SER306

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	GLN268	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	GLN268	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	GLN268	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	GLN268	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	GLN268	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	GLN268	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	GLN268	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	GLN268	electrostatic stabiliser, proton acceptor, proton donor
H	CYS302	covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
H	GLU399	electrostatic stabiliser

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