Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4FQF

Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE 2NO A 701

Chain	Residue
A	ASN169
A	CYS302
A	NAD702

site_id	AC2
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD A 702

Chain	Residue
A	ALA194
A	GLU195
A	GLY225
A	GLY229
A	ALA230
A	PHE243
A	GLY245
A	SER246
A	ILE249
A	LEU269
A	CYS302
A	GLN349
A	LYS352
A	GLU399
A	2NO701
A	MG703
A	HOH817
A	HOH907
A	HOH924
A	HOH946
A	HOH1018
A	ILE165
A	ILE166
A	PRO167
A	TRP168
A	ASN169
A	LYS192

site_id	AC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG A 703

Chain	Residue
A	NAD702
A	HOH1018

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE A 704

Chain	Residue
A	GLU157
A	PRO158
A	VAL159
A	HOH1022
B	GLN447

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 705

Chain	Residue
A	THR39
A	VAL40
A	ASP109
A	GLN196
A	HOH816
A	HOH827

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE A 706

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

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE B 701

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

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE 2NO B 702

Chain	Residue
B	ASN169
B	CYS302
B	NAD703

site_id	AC9
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD B 703

Chain	Residue
B	ILE165
B	ILE166
B	PRO167
B	TRP168
B	ASN169
B	LYS192
B	ALA194
B	GLU195
B	GLY225
B	GLY229
B	ALA230
B	PHE243
B	GLY245
B	SER246
B	ILE249
B	LEU269
B	CYS302
B	GLN349
B	LYS352
B	GLU399
B	PHE401
B	2NO702
B	MG704
B	HOH2182
B	HOH2197
B	HOH2210
B	HOH2223
B	HOH2226
B	HOH2236

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG B 704

Chain	Residue
B	NAD703
B	HOH2197
B	HOH2226

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE B 705

Chain	Residue
A	GLN447
B	GLU157
B	PRO158
B	VAL159
B	HOH2344

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA B 706

Chain	Residue
B	THR39
B	VAL40
B	ASP109
B	GLN196
B	HOH2353
B	HOH2354

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE 2NO C 701

Chain	Residue
C	ASN169
C	CYS302
C	NAD703
C	HOH996

site_id	BC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG C 702

Chain	Residue
C	NAD703

site_id	BC6
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD C 703

Chain	Residue
C	ILE165
C	ILE166
C	PRO167
C	TRP168
C	ASN169
C	LYS192
C	ALA194
C	GLU195
C	GLY225
C	GLY229
C	ALA230
C	PHE243
C	GLY245
C	SER246
C	ILE249
C	LEU269
C	CYS302
C	GLN349
C	LYS352
C	GLU399
C	PHE401
C	2NO701
C	MG702
C	HOH831
C	HOH922
C	HOH925
C	HOH997

site_id	BC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE URE C 704

Chain	Residue
C	GLU157
C	PRO158
C	VAL159
C	HOH964
D	GLN447

site_id	BC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA C 705

Chain	Residue
C	THR39
C	VAL40
C	ASP109
C	GLN196
C	HOH934

site_id	BC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE 2NO D 701

Chain	Residue
D	ASN169
D	CYS302
D	NAD702

site_id	CC1
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAD D 702

Chain	Residue
D	ILE165
D	ILE166
D	PRO167
D	TRP168
D	ASN169
D	LYS192
D	ALA194
D	GLU195
D	GLN196
D	GLY225
D	GLY229
D	ALA230
D	PHE243
D	GLY245
D	SER246
D	ILE249
D	LEU269
D	CYS302
D	GLN349
D	GLU399
D	2NO701
D	MG703
D	HOH876
D	HOH907
D	HOH948
D	HOH953

site_id	CC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MG D 703

Chain	Residue
D	NAD702

site_id	CC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE URE D 704

Chain	Residue
C	GLN447
D	PHE70
D	GLU157
D	PRO158
D	VAL159
D	HOH975

site_id	CC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA D 705

Chain	Residue
D	THR39
D	VAL40
D	ASP109
D	GLN196
D	HOH918
D	HOH926

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	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	4
Details	Active site: {"description":"Proton acceptor"}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Nucleophile"}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	20
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
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	36
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

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