PDB entry 4h80

View 4h80 on RCSB PDB site
Description: Crystal structure of human ALDH3A1 with its isozyme selective inhibitor - N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: Catalyzes benzaldehyde, Rossmann fold, Dehydrogenase, NADP+ binding, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2012-09-21, released 2013-12-25
The last revision prior to the SCOPe 2.08 freeze date was dated 2014-11-12, with a file datestamp of 2014-11-07.
Experiment type: XRAY
Resolution: 2.5 Å
R-factor: 0.235
AEROSPACI score: 0.22 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80a_
  • Chain 'B':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80b_
  • Chain 'C':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80c_
  • Chain 'D':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80d_
  • Chain 'E':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80e_
  • Chain 'F':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80f_
  • Chain 'G':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80g_
  • Chain 'H':
    Compound: Aldehyde dehydrogenase, dimeric NADP-preferring
    Species: Homo sapiens [TaxId:9606]
    Gene: ALDH3, ALDH3A1
    Database cross-references and differences (RAF-indexed):
    • Uniprot P30838
      • engineered mutation (149)
    Domains in SCOPe 2.08: d4h80h_
  • Heterogens: 04T, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4h80A (A:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80A (A:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4h80B (B:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80B (B:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >4h80C (C:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80C (C:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppspa

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >4h80D (D:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80D (D:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'E':
    Sequence, based on SEQRES records: (download) 
    >4h80E (E:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80E (E:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'F':
    Sequence, based on SEQRES records: (download) 
    >4h80F (F:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80F (F:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'G':
    Sequence, based on SEQRES records: (download) 
    >4h80G (G:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80G (G:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppsp

  • Chain 'H':
    Sequence, based on SEQRES records: (download) 
    >4h80H (H:)
hhhhhhssglvprgshmskiseavkraraafssgrtrplqfriqqlealqrliqeqeqel
vgalaadlhknewnayyeevvyvleeieymiqklpewaadepvektpqtqqdelyihsep
lgvvlvigtwnypfnltiqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlyp
vinggvpettellkerfdhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncd
ldvacrriawgkfmnsgqtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygr
iisarhfqrvmgliegqkvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivc
vrsleeaiqfinqrekplalymfssndkvikkmiaetssggvaandvivhitlhslpfgg
vgnsgmgsyhgkksfetfshrrsclvrplmndeglkvryppspakmtqh

    Sequence, based on observed residues (ATOM records): (download) 
    >4h80H (H:)
skiseavkraraafssgrtrplqfriqqlealqrliqeqeqelvgalaadlhknewnayy
eevvyvleeieymiqklpewaadepvektpqtqqdelyihseplgvvlvigtwnypfnlt
iqpmvgaiaagnavvlkpselsenmasllatiipqyldkdlypvinggvpettellkerf
dhilytgstgvgkiimtaaakhltpvtlelggkspcyvdkncdldvacrriawgkfmnsg
qtcvapdyilcdpsiqnqiveklkkslkefygedakksrdygriisarhfqrvmgliegq
kvayggtgdaatryiaptiltdvdpqspvmqeeifgpvlpivcvrsleeaiqfinqrekp
lalymfssndkvikkmiaetssggvaandvivhitlhslpfggvgnsgmgsyhgkksfet
fshrrsclvrplmndeglkvryppspa