Structure of PDB 3lxs Chain C Binding Site BS01

Receptor Information

>3lxs Chain C (length=215) Species: 5693 (Trypanosoma cruzi)

APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSE
QMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPP
CTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGG
VMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGS
NQCLVKEEASSAVVG

Ligand information

• Ligand ID: 4MC
• InChI: InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
• InChIKey: QLVPCZICLZOVOF-GQCXWPLSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
  CACTVS 3.341: CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3
  CACTVS 3.341: CN1CCN(CC1)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3
  ACDLabs 10.04: O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
  OpenEye OEToolkits 1.5.0: [H]N=C(N)NCCCC(C(=O)NC(CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
• Formula: C29 H41 N7 O4 S
• Name: (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E;
  4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
• ChEMBL: CHEMBL1230301
• ZINC: ZINC000006812386
• PDB chain: 3lxs Chain C Residue 216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lxs In vitro and in vivo studies of the trypanocidal properties of WRR-483 against Trypanosoma cruzi.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Q19 G23 C25 S64 G65 G66 L67 D161 H162 W184 E208
• Binding residue (residue number reindexed from 1): Q19 G23 C25 S64 G65 G66 L67 D161 H162 W184 E208
• Annotation score: 1

Enzymatic activity

• 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:3lxs, PDBe:3lxs, PDBj:3lxs
• PDBsum: 3lxs
• PubMed: 20856868
• UniProt: P25779|CYSP_TRYCR Cruzipain