Structure of PDB 1ewm Chain A Binding Site BS01

Receptor Information

>1ewm Chain A (length=215) Species: 5693 (Trypanosoma cruzi)

APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSE
QMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPP
CTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGG
VMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGS
NQCLVKEEASSAVVG

Ligand information

• Ligand ID: RL2
• InChI: InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
• InChIKey: KVZMXOVSHIMGNA-HOTGVXAUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)O
  CACTVS 3.370: CC(C)CCNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](O)CC(O)=O
  OpenEye OEToolkits 1.7.0: CC(C)CCNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)O)O
  CACTVS 3.370: CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O
  ACDLabs 12.01: O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
• Formula: C19 H28 N2 O5
• Name: N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE;
  WRR-112
• DrugBank: DB03691
• ZINC: ZINC000012503756
• PDB chain: 1ewm Chain A Residue 280

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ewm The Crystal Structure of Cruzain: a Therapeutic Target for Chagas' Disease
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G23 C25 G65 G66 M68 A133 D158 H159
• Binding residue (residue number reindexed from 1): G23 C25 G65 G66 M68 A138 D161 H162
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H159 N175
• Catalytic site (residue number reindexed from 1): Q19 C25 H162 N182
• Enzyme Commision number: 3.4.22.51: cruzipain.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1ewm, PDBe:1ewm, PDBj:1ewm
• PDBsum: 1ewm
• UniProt: P25779|CYSP_TRYCR Cruzipain