PDB entry 4mf0

View 4mf0 on RCSB PDB site
Description: ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a)
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: 2.67 Å
R-factor: 0.215
AEROSPACI score: 0.21 (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): Domains in SCOPe 2.03: d4mf0a_
  • Chain 'B':
    Compound: Tyrosine-protein kinase ITK/TSK
    Species: Homo sapiens [TaxId:9606]
    Gene: EMT, ITK, LYK
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.03: d4mf0b_
  • Heterogens: 29Z, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4mf0A (A:)
    gsvidpseltfvqeigsgqfglvhlgywlnkdkvaiktiregamseedfieeaevmmkls
    hpklvqlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayle
    eacvihrdlaarnclvgenqvikvsdfgmtrfvlddqetsstgtkfpvkwaspevfsfsr
    yssksdvwsfgvlmwevfsegkipyenrsnsevvedistgfrlykprlasthvyqimnhc
    wkerpedrpafsrllrqlaeiaesgl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4mf0A (A:)
    vidpseltfvqeigsglvhlgywlnkdkvaiktimseedfieeaevmmklshpklvqlyg
    vcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayleeacvihrdl
    aarnclvgenqvikvsdfgmtpvkwaspevfsfsryssksdvwsfgvlmwevfsegkipy
    enrsnsevvedistgfrlykprlasthvyqimnhcwkerpedrpafsrllrqlaeiaesg
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4mf0B (B:)
    gsvidpseltfvqeigsgqfglvhlgywlnkdkvaiktiregamseedfieeaevmmkls
    hpklvqlygvcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayle
    eacvihrdlaarnclvgenqvikvsdfgmtrfvlddqetsstgtkfpvkwaspevfsfsr
    yssksdvwsfgvlmwevfsegkipyenrsnsevvedistgfrlykprlasthvyqimnhc
    wkerpedrpafsrllrqlaeiaesgl
    

    Sequence, based on observed residues (ATOM records): (download)
    >4mf0B (B:)
    vidpseltfvqeigsglvhlgywlnkdkvaiktimseedfieeaevmmklshpklvqlyg
    vcleqapiclvfefmehgclsdylrtqrglfaaetllgmcldvcegmayleeacvihrdl
    aarnclvgenqvikvsdfpvkwaspevfsfsryssksdvwsfgvlmwevfsegkipyenr
    snsevvedistgfrlykprlasthvyqimnhcwkerpedrpafsrllrqlaeiaesg