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3INL

Human Mitochondrial Aldehyde Dehydrogenase Asian Variant, ALDH2*2, complexed with agonist Alda-1

Functional Information from GO Data
ChainGOidnamespacecontents
A0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
A0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
A0005739cellular_componentmitochondrion
A0005759cellular_componentmitochondrial matrix
A0005975biological_processcarbohydrate metabolic process
A0006066biological_processalcohol metabolic process
A0006067biological_processethanol metabolic process
A0006068biological_processethanol catabolic process
A0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
A0009055molecular_functionelectron transfer activity
A0016491molecular_functionoxidoreductase activity
A0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
A0018937biological_processnitroglycerin metabolic process
A0046185biological_processaldehyde catabolic process
A0051287molecular_functionNAD binding
A0070062cellular_componentextracellular exosome
A0106435molecular_functioncarboxylesterase activity
A0110095biological_processcellular detoxification of aldehyde
A1903179biological_processregulation of dopamine biosynthetic process
A1905627biological_processregulation of serotonin biosynthetic process
B0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
B0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
B0005739cellular_componentmitochondrion
B0005759cellular_componentmitochondrial matrix
B0005975biological_processcarbohydrate metabolic process
B0006066biological_processalcohol metabolic process
B0006067biological_processethanol metabolic process
B0006068biological_processethanol catabolic process
B0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
B0009055molecular_functionelectron transfer activity
B0016491molecular_functionoxidoreductase activity
B0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
B0018937biological_processnitroglycerin metabolic process
B0046185biological_processaldehyde catabolic process
B0051287molecular_functionNAD binding
B0070062cellular_componentextracellular exosome
B0106435molecular_functioncarboxylesterase activity
B0110095biological_processcellular detoxification of aldehyde
B1903179biological_processregulation of dopamine biosynthetic process
B1905627biological_processregulation of serotonin biosynthetic process
C0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
C0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
C0005739cellular_componentmitochondrion
C0005759cellular_componentmitochondrial matrix
C0005975biological_processcarbohydrate metabolic process
C0006066biological_processalcohol metabolic process
C0006067biological_processethanol metabolic process
C0006068biological_processethanol catabolic process
C0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
C0009055molecular_functionelectron transfer activity
C0016491molecular_functionoxidoreductase activity
C0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
C0018937biological_processnitroglycerin metabolic process
C0046185biological_processaldehyde catabolic process
C0051287molecular_functionNAD binding
C0070062cellular_componentextracellular exosome
C0106435molecular_functioncarboxylesterase activity
C0110095biological_processcellular detoxification of aldehyde
C1903179biological_processregulation of dopamine biosynthetic process
C1905627biological_processregulation of serotonin biosynthetic process
D0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
D0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
D0005739cellular_componentmitochondrion
D0005759cellular_componentmitochondrial matrix
D0005975biological_processcarbohydrate metabolic process
D0006066biological_processalcohol metabolic process
D0006067biological_processethanol metabolic process
D0006068biological_processethanol catabolic process
D0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
D0009055molecular_functionelectron transfer activity
D0016491molecular_functionoxidoreductase activity
D0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
D0018937biological_processnitroglycerin metabolic process
D0046185biological_processaldehyde catabolic process
D0051287molecular_functionNAD binding
D0070062cellular_componentextracellular exosome
D0106435molecular_functioncarboxylesterase activity
D0110095biological_processcellular detoxification of aldehyde
D1903179biological_processregulation of dopamine biosynthetic process
D1905627biological_processregulation of serotonin biosynthetic process
E0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
E0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
E0005739cellular_componentmitochondrion
E0005759cellular_componentmitochondrial matrix
E0005975biological_processcarbohydrate metabolic process
E0006066biological_processalcohol metabolic process
E0006067biological_processethanol metabolic process
E0006068biological_processethanol catabolic process
E0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
E0009055molecular_functionelectron transfer activity
E0016491molecular_functionoxidoreductase activity
E0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
E0018937biological_processnitroglycerin metabolic process
E0046185biological_processaldehyde catabolic process
E0051287molecular_functionNAD binding
E0070062cellular_componentextracellular exosome
E0106435molecular_functioncarboxylesterase activity
E0110095biological_processcellular detoxification of aldehyde
E1903179biological_processregulation of dopamine biosynthetic process
E1905627biological_processregulation of serotonin biosynthetic process
F0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
F0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
F0005739cellular_componentmitochondrion
F0005759cellular_componentmitochondrial matrix
F0005975biological_processcarbohydrate metabolic process
F0006066biological_processalcohol metabolic process
F0006067biological_processethanol metabolic process
F0006068biological_processethanol catabolic process
F0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
F0009055molecular_functionelectron transfer activity
F0016491molecular_functionoxidoreductase activity
F0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
F0018937biological_processnitroglycerin metabolic process
F0046185biological_processaldehyde catabolic process
F0051287molecular_functionNAD binding
F0070062cellular_componentextracellular exosome
F0106435molecular_functioncarboxylesterase activity
F0110095biological_processcellular detoxification of aldehyde
F1903179biological_processregulation of dopamine biosynthetic process
F1905627biological_processregulation of serotonin biosynthetic process
G0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
G0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
G0005739cellular_componentmitochondrion
G0005759cellular_componentmitochondrial matrix
G0005975biological_processcarbohydrate metabolic process
G0006066biological_processalcohol metabolic process
G0006067biological_processethanol metabolic process
G0006068biological_processethanol catabolic process
G0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
G0009055molecular_functionelectron transfer activity
G0016491molecular_functionoxidoreductase activity
G0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
G0018937biological_processnitroglycerin metabolic process
G0046185biological_processaldehyde catabolic process
G0051287molecular_functionNAD binding
G0070062cellular_componentextracellular exosome
G0106435molecular_functioncarboxylesterase activity
G0110095biological_processcellular detoxification of aldehyde
G1903179biological_processregulation of dopamine biosynthetic process
G1905627biological_processregulation of serotonin biosynthetic process
H0004029molecular_functionaldehyde dehydrogenase (NAD+) activity
H0004030molecular_functionaldehyde dehydrogenase [NAD(P)+] activity
H0005739cellular_componentmitochondrion
H0005759cellular_componentmitochondrial matrix
H0005975biological_processcarbohydrate metabolic process
H0006066biological_processalcohol metabolic process
H0006067biological_processethanol metabolic process
H0006068biological_processethanol catabolic process
H0008957molecular_functionphenylacetaldehyde dehydrogenase (NAD+) activity
H0009055molecular_functionelectron transfer activity
H0016491molecular_functionoxidoreductase activity
H0016620molecular_functionoxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
H0018937biological_processnitroglycerin metabolic process
H0046185biological_processaldehyde catabolic process
H0051287molecular_functionNAD binding
H0070062cellular_componentextracellular exosome
H0106435molecular_functioncarboxylesterase activity
H0110095biological_processcellular detoxification of aldehyde
H1903179biological_processregulation of dopamine biosynthetic process
H1905627biological_processregulation of serotonin biosynthetic process
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA A 601
ChainResidue
ATHR39
AVAL40
AASP109
AGLN196
AHOH501

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 701
ChainResidue
APHE465
ABXB1001
AASN169
ACYS301
ASER302
ACYS303

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE EDO A 702
ChainResidue
AASN440
CPHE151
DASN440

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 703
ChainResidue
ALEU367
ACYS369
AGLY370
AHOH1692

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO A 704
ChainResidue
ATYR153
AARG155
BSER443
DPHE151

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 705
ChainResidue
AASN41
ATHR44
AGLU46
ALEU108
AHOH1733
AHOH3047
DGLU46

site_idAC7
Number of Residues7
DetailsBINDING SITE FOR RESIDUE EDO A 706
ChainResidue
APHE18
AASP98
ATYR101
ATYR203
AHOH572
AHOH1125
AHOH2611

site_idAC8
Number of Residues8
DetailsBINDING SITE FOR RESIDUE BXB A 1001
ChainResidue
AMET124
ALEU173
APHE292
APHE296
AASP457
AVAL458
APHE459
AEDO701

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA B 601
ChainResidue
BTHR39
BVAL40
BASP109
BGLN196
BHOH3389

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO B 701
ChainResidue
BASN169
BPHE170
BCYS301
BSER302
BCYS303
BBXB1001

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 702
ChainResidue
BLYS327
BCYS369
BGLY370
BHOH2081

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 703
ChainResidue
ASER443
BTYR153
BARG155
CPHE151

site_idBC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO B 704
ChainResidue
BASN41
BTHR44
BGLU46
BLEU108
BHOH2322

site_idBC5
Number of Residues9
DetailsBINDING SITE FOR RESIDUE BXB B 1001
ChainResidue
BMET124
BPHE170
BLEU173
BPHE292
BPHE296
BASP457
BVAL458
BPHE459
BEDO701

site_idBC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA C 601
ChainResidue
CTHR39
CVAL40
CASP109
CGLN196
CHOH501

site_idBC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO C 701
ChainResidue
CASN169
CCYS301
CSER302
CBXB1001

site_idBC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO C 702
ChainResidue
BPHE151
CTYR153
CARG155
CHOH1990
DSER443

site_idBC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO C 703
ChainResidue
CASN41
CTHR44
CILE48
CLEU108
CHOH2616

site_idCC1
Number of Residues10
DetailsBINDING SITE FOR RESIDUE BXB C 1001
ChainResidue
CPHE292
CPHE296
CASP457
CVAL458
CPHE459
CEDO701
DHOH2063
CMET124
CPHE170
CLEU173

site_idCC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA D 601
ChainResidue
DTHR39
DVAL40
DASP109
DGLN196
DHOH501

site_idCC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO D 701
ChainResidue
DASN169
DPHE170
DSER302
DCYS303
DPHE465
DBXB1001

site_idCC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO D 702
ChainResidue
APHE151
CASN440
CSER443
DTYR153
DARG155

site_idCC5
Number of Residues8
DetailsBINDING SITE FOR RESIDUE BXB D 1001
ChainResidue
DMET124
DPHE170
DLEU173
DPHE296
DASP457
DPHE459
DEDO701
DHOH1940

site_idCC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA E 601
ChainResidue
ETHR39
EVAL40
EASP109
EGLN196
EHOH503

site_idCC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO E 701
ChainResidue
EASN169
ECYS301
ESER302
EPHE465
EBXB1001
EHOH2328

site_idCC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO E 702
ChainResidue
EARG329
EVAL330
EVAL331
EHOH2473
EHOH2895
EHOH3046

site_idCC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO E 703
ChainResidue
ETYR153
EARG155
FSER443
HPHE151

site_idDC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO E 704
ChainResidue
EPHE18
ETYR101
ETYR203
EHOH538
EHOH1986

site_idDC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE BXB E 1001
ChainResidue
EMET124
EPHE170
ELEU173
EPHE292
EPHE296
EASP457
EVAL458
EPHE459
EEDO701
EHOH2027

site_idDC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO E 501
ChainResidue
EPHE151
GSER443
HTYR153
HARG155

site_idDC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA F 601
ChainResidue
FTHR39
FVAL40
FASP109
FGLN196
FHOH502

site_idDC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO F 701
ChainResidue
FASN169
FPHE170
FSER302
FCYS303
FPHE465
FBXB1001

site_idDC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO F 703
ChainResidue
FASN41
FTHR44
FGLU46
FHOH1546

site_idDC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE BXB F 1001
ChainResidue
FMET124
FPHE170
FLEU173
FPHE292
FPHE296
FASP457
FPHE459
FEDO701
FHOH1400

site_idDC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO F 501
ChainResidue
FPHE151
GTYR153
GARG155
HSER443

site_idDC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO G 702
ChainResidue
EASN440
ESER443
FTYR153
FARG155
GPHE151

site_idEC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA G 601
ChainResidue
GTHR39
GVAL40
GASP109
GGLN196
GHOH503

site_idEC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO G 701
ChainResidue
GASN169
GSER302
GCYS303
GPHE465
GBXB1001

site_idEC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO G 501
ChainResidue
GILE373
GALA375
GASP376
GGLY378

site_idEC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO G 704
ChainResidue
GASN41
GTHR44
GILE48
GLEU108

site_idEC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO G 705
ChainResidue
GASP98
GTYR101
GTYR203
GHOH534
GHOH951

site_idEC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE BXB G 1001
ChainResidue
GMET124
GPHE170
GLEU173
GPHE292
GPHE296
GASP457
GPHE459
GHOH591
GEDO701
GHOH884

site_idEC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE NA H 601
ChainResidue
HTHR39
HVAL40
HASP109
HGLN196
HHOH501

site_idEC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE EDO H 701
ChainResidue
HASN169
HPHE170
HSER302
HCYS303
HBXB1001

site_idEC9
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO H 703
ChainResidue
HASN41
HTHR44
HGLU46
HVAL47

site_idFC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO H 704
ChainResidue
HPHE18
HTYR101
HTYR203
HHOH1808

site_idFC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE BXB H 1001
ChainResidue
HMET124
HPHE170
HLEU173
HTRP177
HPHE292
HPHE296
HASP457
HPHE459
HEDO701
HHOH1597

Functional Information from PROSITE/UniProt
site_idPS00687
Number of Residues8
DetailsALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. LELGGKSP
ChainResidueDetails
ALEU267-PRO274

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsActive site: {"description":"Proton acceptor"}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues8
DetailsActive site: {"description":"Nucleophile"}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues40
DetailsBinding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

site_idSWS_FT_FI4
Number of Residues8
DetailsSite: {"description":"Transition state stabilizer","evidences":[{"source":"UniProtKB","id":"P20000","evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

site_idSWS_FT_FI5
Number of Residues72
DetailsModified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P47738","evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
ALYS192electrostatic stabiliser
AGLU268electrostatic stabiliser, proton acceptor, proton donor
ASER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
AGLU399electrostatic stabiliser

site_idMCSA2
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
BLYS192electrostatic stabiliser
BGLU268electrostatic stabiliser, proton acceptor, proton donor
BSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
BGLU399electrostatic stabiliser

site_idMCSA3
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
CLYS192electrostatic stabiliser
CGLU268electrostatic stabiliser, proton acceptor, proton donor
CSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
CGLU399electrostatic stabiliser

site_idMCSA4
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
DLYS192electrostatic stabiliser
DGLU268electrostatic stabiliser, proton acceptor, proton donor
DSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
DGLU399electrostatic stabiliser

site_idMCSA5
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
ELYS192electrostatic stabiliser
EGLU268electrostatic stabiliser, proton acceptor, proton donor
ESER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
EGLU399electrostatic stabiliser

site_idMCSA6
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
FLYS192electrostatic stabiliser
FGLU268electrostatic stabiliser, proton acceptor, proton donor
FSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
FGLU399electrostatic stabiliser

site_idMCSA7
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
GLYS192electrostatic stabiliser
GGLU268electrostatic stabiliser, proton acceptor, proton donor
GSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
GGLU399electrostatic stabiliser

site_idMCSA8
Number of Residues4
DetailsM-CSA 803
ChainResidueDetails
HLYS192electrostatic stabiliser
HGLU268electrostatic stabiliser, proton acceptor, proton donor
HSER302covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor
HGLU399electrostatic stabiliser

246905

PDB entries from 2025-12-31

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