PDB entry 4kiw

View 4kiw on RCSB PDB site
Description: Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]
Class: Lyase/Lyase Inhibitor
Keywords: dehydratase, Lyase-Lyase Inhibitor complex
Deposited on 2013-05-02, released 2014-05-14
The last revision prior to the SCOPe 2.04 freeze date was dated 2014-05-14, with a file datestamp of 2014-05-09.
Experiment type: XRAY
Resolution: 2.57 Å
R-factor: 0.202
AEROSPACI score: 0.24 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4kiwa_
  • Chain 'B':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4kiwb_
  • Chain 'C':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.04: d4kiwc_
  • Chain 'D':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'E':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'F':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'G':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'H':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'I':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'J':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'K':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'L':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'M':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'N':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'O':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'P':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'Q':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'R':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'S':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'T':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'U':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'V':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'W':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Chain 'X':
    Compound: 3-dehydroquinate dehydratase
    Species: Mycobacterium tuberculosis [TaxId:1773]
    Gene: aroD, aroQ, MT2612, MTCY159.19, Rv2537c
    Database cross-references and differences (RAF-indexed):
  • Heterogens: KIW, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4kiwA (A:)
mgsshhhhhhssglvprgshmselivnvingpnlgrlgrrepavyggtthdelvaliere
aaelglkavvrqsdseaqlldwihqaadaaepvilnagglthtsvalrdacaelsaplie
vhisnvhareefrrhsylspiatgvivglgiqgyllalrylaehvgt

    Sequence, based on observed residues (ATOM records): (download) 
    >4kiwA (A:)
livnvingpnlgrlgrrepavyggtthdelvaliereaaelglkavvrqsdseaqlldwi
hqaadaaepvilnagglthtsvalrdacaelsaplievhisnvhareefrrhsylspiat
gvivglgiqgyllalrylaeh

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4kiwB (B:)
mgsshhhhhhssglvprgshmselivnvingpnlgrlgrrepavyggtthdelvaliere
aaelglkavvrqsdseaqlldwihqaadaaepvilnagglthtsvalrdacaelsaplie
vhisnvhareefrrhsylspiatgvivglgiqgyllalrylaehvgt

    Sequence, based on observed residues (ATOM records): (download) 
    >4kiwB (B:)
livnvingpnlgrlgrrepavyggtthdelvaliereaaelglkavvrqsdseaqlldwi
hqaadaaepvilnagglthtsvalrdacaelsaplievhisnvhareefrrhsylspiat
gvivglgiqgyllalrylaeh

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >4kiwC (C:)
mgsshhhhhhssglvprgshmselivnvingpnlgrlgrrepavyggtthdelvaliere
aaelglkavvrqsdseaqlldwihqaadaaepvilnagglthtsvalrdacaelsaplie
vhisnvhareefrrhsylspiatgvivglgiqgyllalrylaehvgt

    Sequence, based on observed residues (ATOM records): (download) 
    >4kiwC (C:)
livnvingpnlgrlgrreyggtthdelvaliereaaelglkavvrqsdseaqlldwihqa
adaaepvilnagglthtsvalrdacaelsaplievhisnvhareefrrhsylspiatgvi
vglgiqgyllalrylaeh

  • Chain 'D':
    No sequence available.

  • Chain 'E':
    No sequence available.

  • Chain 'F':
    No sequence available.

  • Chain 'G':
    No sequence available.

  • Chain 'H':
    No sequence available.

  • Chain 'I':
    No sequence available.

  • Chain 'J':
    No sequence available.

  • Chain 'K':
    No sequence available.

  • Chain 'L':
    No sequence available.

  • Chain 'M':
    No sequence available.

  • Chain 'N':
    No sequence available.

  • Chain 'O':
    No sequence available.

  • Chain 'P':
    No sequence available.

  • Chain 'Q':
    No sequence available.

  • Chain 'R':
    No sequence available.

  • Chain 'S':
    No sequence available.

  • Chain 'T':
    No sequence available.

  • Chain 'U':
    No sequence available.

  • Chain 'V':
    No sequence available.

  • Chain 'W':
    No sequence available.

  • Chain 'X':
    No sequence available.