PDB entry 6b1a

View 6b1a on RCSB PDB site
Description: Structure of human NNMT in complex with bisubstrate inhibitor MS2756
Class: transferase/transferase inhibitor
Keywords: protein-small molecule bisubstrate inhibitor complex, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR complex
Deposited on 2017-09-18, released 2018-01-31
Made obsolete by 6chh on 2022-04-27

The last revision prior to the SCOPe 2.08 freeze date was dated 2019-12-04, with a file datestamp of 2019-11-29.
Experiment type: XRAY
Resolution: 2.3 Å
R-factor: N/A
AEROSPACI score: 0.24 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Nicotinamide N-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: Nnmt
    Database cross-references and differences (RAF-indexed):
    • Uniprot P40261 (19-End)
      • expression tag (10-18)
      • engineered mutation (118-119)
      • engineered mutation (121)
    Domains in SCOPe 2.08: d6b1aa1, d6b1aa2
  • Chain 'B':
    Compound: Nicotinamide N-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: Nnmt
    Database cross-references and differences (RAF-indexed):
    • Uniprot P40261 (19-End)
      • expression tag (10-18)
      • engineered mutation (118-119)
      • engineered mutation (121)
    Domains in SCOPe 2.08: d6b1ab1, d6b1ab2
  • Chain 'C':
    Compound: Nicotinamide N-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: Nnmt
    Database cross-references and differences (RAF-indexed):
    • Uniprot P40261
      • engineered mutation (118-119)
      • engineered mutation (121)
    Domains in SCOPe 2.08: d6b1ac_
  • Chain 'D':
    Compound: Nicotinamide N-methyltransferase
    Species: Homo sapiens [TaxId:9606]
    Gene: Nnmt
    Database cross-references and differences (RAF-indexed):
    • Uniprot P40261
      • engineered mutation (118-119)
      • engineered mutation (121)
    Domains in SCOPe 2.08: d6b1ad_
  • Heterogens: C8J, EDO, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >6b1aA (A:)
    mgsshhhhhhssglvprgsmesgftskdtylshfnprdylekyykfgsrhsaesqilkhl
    lknlfkifcldgvkgdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaa
    paafdwspvvtyvcdlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvl
    stlcldaacpdlptycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreav
    eaavkeagytiewfevisqsysstmanneglfslvarklsrpl
    

    Sequence, based on observed residues (ATOM records): (download)
    >6b1aA (A:)
    ssglvprgsmesgftskdtylshfnprdylekyyksrhsaesqilkhllknlfkifcldg
    vkgdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaapaafdwspvvty
    vcdlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvlstlcldaacpdl
    ptycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreaveaavkeagytie
    wfevisqsysstmanneglfslvarklsr
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >6b1aB (B:)
    mgsshhhhhhssglvprgsmesgftskdtylshfnprdylekyykfgsrhsaesqilkhl
    lknlfkifcldgvkgdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaa
    paafdwspvvtyvcdlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvl
    stlcldaacpdlptycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreav
    eaavkeagytiewfevisqsysstmanneglfslvarklsrpl
    

    Sequence, based on observed residues (ATOM records): (download)
    >6b1aB (B:)
    ssglvprgsmesgftskdtylshfnprdylekyykhsaesqilkhllknlfkifcldgvk
    gdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaapaafdwspvvtyvc
    dlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvlstlcldaacpdlpt
    ycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreaveaavkeagytiewf
    evisqsysstmanneglfslvarklsr
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >6b1aC (C:)
    mgsshhhhhhssglvprgsmesgftskdtylshfnprdylekyykfgsrhsaesqilkhl
    lknlfkifcldgvkgdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaa
    paafdwspvvtyvcdlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvl
    stlcldaacpdlptycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreav
    eaavkeagytiewfevisqsysstmanneglfslvarklsrpl
    

    Sequence, based on observed residues (ATOM records): (download)
    >6b1aC (C:)
    nprdylekyykfghsaesqilkhllknlfkifcldgvkgdllidigsgptiyqllsaces
    fkeivvtdysdqnlqelekwlkaapaafdwspvvtyvcdlegnrvkgpekeeklrqavkq
    vlkcdvtqsqplgavplppadcvlstlcldaacpdlptycralrnlgsllkpggflvimd
    alkssyymigeqkfsslplgreaveaavkeagytiewfevisqsysstmanneglfslva
    rkls
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >6b1aD (D:)
    mgsshhhhhhssglvprgsmesgftskdtylshfnprdylekyykfgsrhsaesqilkhl
    lknlfkifcldgvkgdllidigsgptiyqllsacesfkeivvtdysdqnlqelekwlkaa
    paafdwspvvtyvcdlegnrvkgpekeeklrqavkqvlkcdvtqsqplgavplppadcvl
    stlcldaacpdlptycralrnlgsllkpggflvimdalkssyymigeqkfsslplgreav
    eaavkeagytiewfevisqsysstmanneglfslvarklsrpl
    

    Sequence, based on observed residues (ATOM records): (download)
    >6b1aD (D:)
    nprdylekyykrhsaesqilkhllknlfkifcldgvkgdllidigsgptiyqllsacesf
    keivvtdysdqnlqelekwlkaapaafdwspvvtyvcdlegnrvkgpekeeklrqavkqv
    lkcdvtqsqplgavplppadcvlstlcldaacpdlptycralrnlgsllkpggflvimda
    lkssyymigeqkfsslplgreaveaavkeagytiewfevisqsysstmanneglfslvar
    kls