Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3INJ

Human Mitochondrial Aldehyde Dehydrogenase complexed with agonist Alda-1

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	HOH4009

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 701

Chain	Residue
A	PHE465
A	BXB1001
A	ASN169
A	CYS301
A	CYS302
A	CYS303

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 702

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

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GAI A 801

Chain	Residue
A	GLU157
A	PRO158
A	VAL159

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE BXB A 1001

Chain	Residue
A	MET124
A	PHE170
A	LEU173
A	PHE292
A	PHE296
A	ASP457
A	PHE459
A	EDO701

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 501

Chain	Residue
A	PHE151
A	HOH3101
C	SER443
D	TYR153
D	ARG155

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA B 601

Chain	Residue
B	THR39
B	VAL40
B	ASP109
B	GLN196
B	HOH2258

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO B 701

Chain	Residue
B	ASN169
B	CYS301
B	CYS302
B	CYS303
B	PHE465
B	BXB1001
B	HOH3216

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO B 702

Chain	Residue
A	SER443
B	TYR153
B	ARG155
C	PHE151

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI B 801

Chain	Residue
A	TYR468
B	GLU157
B	PRO158
B	VAL159
B	HOH1108

site_id	BC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE BXB B 1001

Chain	Residue
B	MET124
B	PHE170
B	LEU173
B	PHE292
B	PHE296
B	CYS301
B	ASP457
B	PHE459
B	EDO701
B	HOH2694
B	HOH2713
B	HOH3034

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 501

Chain	Residue
B	PHE151
B	HOH3059
C	TYR153
C	ARG155
D	SER443

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA C 601

Chain	Residue
C	THR39
C	VAL40
C	ASP109
C	GLN196

site_id	BC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO C 703

Chain	Residue
B	HIS140
B	GLY141
B	LYS142
C	HIS140
C	GLY141
C	LYS142
C	HOH2190

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GAI C 801

Chain	Residue
C	GLU157
C	PRO158
C	VAL159
C	HOH2770

site_id	BC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE BXB C 1001

Chain	Residue
C	MET124
C	PHE170
C	LEU173
C	PHE292
C	PHE296
C	CYS301
C	ASP457
C	PHE459
C	HOH3096

site_id	BC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO D 703

Chain	Residue
D	LYS142
A	HIS140
A	GLY141
A	LYS142
D	HIS140
D	GLY141

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA D 601

Chain	Residue
D	THR39
D	VAL40
D	ASP109
D	GLN196
D	HOH4002

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO D 701

Chain	Residue
D	ASN169
D	PHE170
D	CYS302
D	PHE465
D	BXB1001

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GAI D 801

Chain	Residue
C	TYR468
D	GLU157
D	PRO158
D	VAL159

site_id	CC3
Number of Residues	12
Details	BINDING SITE FOR RESIDUE BXB D 1001

Chain	Residue
D	MET124
D	PHE170
D	LEU173
D	PHE292
D	PHE296
D	CYS301
D	ASP457
D	PHE459
D	EDO701
D	HOH2700
D	HOH3229
D	HOH3759

site_id	CC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA E 601

Chain	Residue
E	THR39
E	VAL40
E	ASP109
E	GLN196
E	HOH1210

site_id	CC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO E 701

Chain	Residue
E	ASN169
E	CYS302
E	CYS303
E	LEU427
E	PHE465
E	BXB1001

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO E 702

Chain	Residue
E	TYR153
E	ARG155
F	SER443
H	PHE151

site_id	CC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI E 801

Chain	Residue
E	GLU157
E	PRO158
E	VAL159
E	HOH1597
F	TYR468

site_id	CC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE BXB E 1001

Chain	Residue
E	MET124
E	LEU173
E	PHE292
E	PHE296
E	ASP457
E	PHE459
E	EDO701
E	HOH2721

site_id	CC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO E 501

Chain	Residue
E	PHE151
G	ASN440
G	SER443
H	TYR153
H	ARG155

site_id	DC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA F 601

Chain	Residue
F	THR39
F	VAL40
F	ASP109
F	GLN196

site_id	DC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO F 702

Chain	Residue
E	SER443
F	TYR153
F	ARG155
G	PHE151

site_id	DC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI F 801

Chain	Residue
E	TYR468
F	GLU157
F	PRO158
F	VAL159
F	HOH3499

site_id	DC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE BXB F 1001

Chain	Residue
F	MET124
F	PHE170
F	LEU173
F	PHE292
F	PHE296
F	CYS301
F	ASP457
F	PHE459
F	HOH3055

site_id	DC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO F 501

Chain	Residue
F	PHE151
G	TYR153
G	ARG155
H	SER443

site_id	DC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA G 601

Chain	Residue
G	THR39
G	VAL40
G	ASP109
G	GLN196

site_id	DC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO G 701

Chain	Residue
G	ASN169
G	PHE170
G	CYS301
G	CYS302
G	CYS303
G	PHE465
G	BXB1001
G	HOH3121

site_id	DC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI G 801

Chain	Residue
G	PHE70
G	GLU157
G	PRO158
G	VAL159
H	TYR468

site_id	DC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI G 802

Chain	Residue
G	ALA326
G	LYS327
G	ARG329
G	PRO383
G	HOH1543

site_id	EC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE BXB G 1001

Chain	Residue
G	MET124
G	PHE170
G	LEU173
G	PHE292
G	PHE296
G	CYS301
G	ASP457
G	VAL458
G	PHE459
G	EDO701
G	HOH2890
G	HOH3815

site_id	EC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA H 601

Chain	Residue
H	THR39
H	VAL40
H	ASP109
H	GLN196

site_id	EC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO H 701

Chain	Residue
H	ASN169
H	PHE170
H	CYS301
H	CYS302
H	HOH2889
H	HOH3543

site_id	EC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GAI H 801

Chain	Residue
G	TYR468
H	GLU157
H	PRO158
H	VAL159
H	HOH3495

site_id	EC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE BXB H 1001

Chain	Residue
H	MET124
H	PHE170
H	LEU173
H	PHE292
H	PHE296
H	CYS301
H	ASP457
H	VAL458
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	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

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