PDB entry 4w5b

View 4w5b on RCSB PDB site
Description: Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
Class: HYDROLASE/HYDROLASE Inhibitor
Keywords: Cysteine protease, cruzain, fragments-based drug discovery, mutagenesis, SPR, HYDROLASE-HYDROLASE Inhibitor complex
Deposited on 2014-08-17, released 2015-03-04
The last revision prior to the SCOPe 2.08 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
Experiment type: XRAY
Resolution: 2.7 Å
R-factor: N/A
AEROSPACI score: 0.18 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Cruzipain
    Species: Trypanosoma cruzi [TaxId:5693]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P25779 (0-214)
      • engineered mutation (24)
    Domains in SCOPe 2.08: d4w5ba_
  • Chain 'B':
    Compound: Cruzipain
    Species: Trypanosoma cruzi [TaxId:5693]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P25779 (0-214)
      • engineered mutation (24)
    Domains in SCOPe 2.08: d4w5bb_
  • Chain 'C':
    Compound: Cruzipain
    Species: Trypanosoma cruzi [TaxId:5693]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P25779 (0-214)
      • engineered mutation (24)
    Domains in SCOPe 2.08: d4w5bc_
  • Heterogens: 3H5, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4w5bA (A:)
apaavdwrargavtavkdqgqcgsswafsaignvecqwflaghpltnlseqmlvscdktd
sgcsgglmnnafewivqenngavytedsypyasgegisppcttsghtvgatitghvelpq
deaqiaawlavngpvavavdasswmtytggvmtscvseqldhgvllvgyndsaavpywii
knswttqwgeegyiriakgsnqclvkeeassavvg

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4w5bB (B:)
apaavdwrargavtavkdqgqcgsswafsaignvecqwflaghpltnlseqmlvscdktd
sgcsgglmnnafewivqenngavytedsypyasgegisppcttsghtvgatitghvelpq
deaqiaawlavngpvavavdasswmtytggvmtscvseqldhgvllvgyndsaavpywii
knswttqwgeegyiriakgsnqclvkeeassavvg

  • Chain 'C':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4w5bC (C:)
apaavdwrargavtavkdqgqcgsswafsaignvecqwflaghpltnlseqmlvscdktd
sgcsgglmnnafewivqenngavytedsypyasgegisppcttsghtvgatitghvelpq
deaqiaawlavngpvavavdasswmtytggvmtscvseqldhgvllvgyndsaavpywii
knswttqwgeegyiriakgsnqclvkeeassavvg