PDB entry 4mf1

View 4mf1 on RCSB PDB site
Description: ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE
Class: transferase/transferase inhibitor
Keywords: protein kinase, phosphotransfer catalyst, transferase-transferase inhibitor complex
Deposited on 2013-08-27, released 2013-11-13
The last revision prior to the SCOPe 2.03 freeze date was dated 2013-11-20, with a file datestamp of 2013-11-15.
Experiment type: XRAY
Resolution: 2.11 Å
R-factor: 0.177
AEROSPACI score: 0.36 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Tyrosine-protein kinase ITK/TSK
    Species: Homo sapiens [TaxId:9606]
    Gene: EMT, ITK, LYK
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q08881 (2-End)
      • expression tag (0-1)
      • engineered mutation (122)
      • engineered mutation (259)
      • engineered mutation (262)
    Domains in SCOPe 2.03: d4mf1a_
  • Chain 'B':
    Compound: Tyrosine-protein kinase ITK/TSK
    Species: Homo sapiens [TaxId:9606]
    Gene: EMT, ITK, LYK
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q08881 (2-End)
      • expression tag (0-1)
      • engineered mutation (122)
      • engineered mutation (259)
      • engineered mutation (262)
    Domains in SCOPe 2.03: d4mf1b_
  • Heterogens: 29Y, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4mf1A (A:)
    gsvidpseltfvqeigsgqfglvhlgywlnkdkvaiktiregamseedfieeaevmmkls
    hpklvqlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayle
    easvihrdlaarnclvgenqvikvsdfgmtrfvlddqytsstgtkfpvkwaspevfsfsr
    yssksdvwsfgvlmwevfsegkipyenrsnsevvedistgfrlykprlasthvyqimnhc
    wkerpedrpafsrllrqlaaiaasgl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4mf1A (A:)
    gsvidpseltfvqeigsgglvhlgywlnkdkvaiktiamseedfieeaevmmklshpklv
    qlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayleeasvi
    hrdlaarnclvgenqvikvsdfgmpvkwaspevfsfsryssksdvwsfgvlmwevfsegk
    ipyenrsnsevvedistgfrlykprlasthvyqimnhcwkerpedrpafsrllrqlaaia
    asg
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4mf1B (B:)
    gsvidpseltfvqeigsgqfglvhlgywlnkdkvaiktiregamseedfieeaevmmkls
    hpklvqlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayle
    easvihrdlaarnclvgenqvikvsdfgmtrfvlddqytsstgtkfpvkwaspevfsfsr
    yssksdvwsfgvlmwevfsegkipyenrsnsevvedistgfrlykprlasthvyqimnhc
    wkerpedrpafsrllrqlaaiaasgl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4mf1B (B:)
    gsvidpseltfvqeigsgglvhlgywlnkdkvaiktiamseedfieeaevmmklshpklv
    qlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayleeasvi
    hrdlaarnclvgenqvikvsdfgmtrfpvkwaspevfsfsryssksdvwsfgvlmwevfs
    egkipyenrsnsevvedistgfrlykprlasthvyqimnhcwkerpedrpafsrllrqla
    aiaasg