Structure of PDB 6yi7 Chain A Binding Site BS01

Receptor Information

>6yi7 Chain A (length=254) Species: 6183 (Schistosoma mansoni)

VEIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGG
KQNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAG
CEPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGK
SSYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGG
HAIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTA
GRIN

Ligand information

• Ligand ID: ORW
• InChI: InChI=1S/C17H27N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,19,20,24)/b18-12-/t15-/m0/s1
• InChIKey: DZXGVGCCLHWTMQ-BRYHAGSVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [H]/N=C\N(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1
  CACTVS 3.385: CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)N(C)N(C)C=N)NC(=O)NCc1ccccc1
  CACTVS 3.385: CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N
• Formula: C17 H27 N5 O2
• Name: 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea
• PDB chain: 6yi7 Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yi7 Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
• Resolution: 1.29 Å
• Binding residue (original residue number in PDB): G98 C100 G143 G144 L146 G269 H270
• Binding residue (residue number reindexed from 1): G29 C31 G74 G75 L77 G200 H201
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q94 C100 H270 N290
• Catalytic site (residue number reindexed from 1): Q25 C31 H201 N221

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6yi7, PDBe:6yi7, PDBj:6yi7
• PDBsum: 6yi7
• PubMed: 33301315
• UniProt: Q8MNY2