PDB entry 5k0b

View 5k0b on RCSB PDB site
Description: Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole
Class: transferase
Keywords: METHYLTRANSFERASE, NEUROTRANSMITTER DEGRADATION, CATECHOL, transferase
Deposited on 2016-05-17, released 2016-09-07
The last revision prior to the SCOPe 2.07 freeze date was dated 2016-12-21, with a file datestamp of 2016-12-16.
Experiment type: XRAY
Resolution: 2.36 Å
R-factor: N/A
AEROSPACI score: 0.23 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0ba_
  • Chain 'B':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734 (0-End)
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0bb_
  • Chain 'C':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734 (Start-216)
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0bc_
  • Chain 'D':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734 (Start-216)
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
      • expression tag (217)
    Domains in SCOPe 2.07: d5k0bd1, d5k0bd2
  • Chain 'E':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734 (Start-216)
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0be_
  • Chain 'F':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0bf_
  • Chain 'G':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0bg_
  • Chain 'H':
    Compound: Catechol O-methyltransferase
    Species: Rattus norvegicus [TaxId:10116]
    Gene: COMT
    Database cross-references and differences (RAF-indexed):
    • Uniprot P22734 (Start-216)
      • engineered mutation (89)
      • engineered mutation (93)
      • engineered mutation (154)
    Domains in SCOPe 2.07: d5k0bh_
  • Heterogens: 6PS, PO4, K, CL, CXS, EDO, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >5k0bA (A:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bA (A:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgps
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >5k0bB (B:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bB (B:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgps
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >5k0bC (C:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bC (C:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgpssp
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >5k0bD (D:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bD (D:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgpssps
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >5k0bE (E:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bE (E:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgpssp
    

  • Chain 'F':
    Sequence, based on SEQRES records: (download)
    >5k0bF (F:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bF (F:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgps
    

  • Chain 'G':
    Sequence, based on SEQRES records: (download)
    >5k0bG (G:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bG (G:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgps
    

  • Chain 'H':
    Sequence, based on SEQRES records: (download)
    >5k0bH (H:)
    gdtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspsl
    vlelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqd
    lipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdfla
    yvrgsssfecthyssyleymkvvdglekaiyqgpssps
    

    Sequence, based on observed residues (ATOM records): (download)
    >5k0bH (H:)
    dtkeqrilryvqqnakpgdpqsvleaidtyctqkewamnvgdakgqimdavireyspslv
    lelgaycgysavrmarllqpgarlltmeinpdcaaitqqmlnfaglqdkvtilngasqdl
    ipqlkkkydvdtldmvfldhwkdrylpdtllleecgllrkgtvlladnvivpgtpdflay
    vrgsssfecthyssyleymkvvdglekaiyqgpssp