Structure of PDB 7skq Chain B Binding Site BS01

Receptor Information

>7skq Chain B (length=304) Species: 347537 (Bat SARS CoV Rf1/2004)

IKVFTTVDNTNLHTQLVDMSMTYGQHFGPTYLDGADVTKVKPHVNHEGKT
FFVLPSEAFEYYHTLDESFLGRYMSALNHTKKWKFPQVGGLTSIKWADNN
CYLSSVLLALQQIEVKFNAPALQEAYYRARAGDAANFCALILAYSNKTVG
ELGDVRETMTHLLQHANLESAKRVLNLVCKHCGQKTTTLMGVEAVMYMGT
LSYDELKAGVSIPCVCGRDATQYLVQQESSFVMMSAPPAEYKLQQGTFLC
ANEYTGNYQCGHYTHITAKETLYRIDGAHLTKMSEYKGPVTDVFYKETSY
TTTI

Ligand information

• Ligand ID: TTT
• InChI: InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
  CACTVS 3.341: C[CH](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
  OpenEye OEToolkits 1.5.0: Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)N
  CACTVS 3.341: C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
  ACDLabs 10.04: O=C(c1cc(N)ccc1C)NC(c3c2ccccc2ccc3)C
• Formula: C20 H20 N2 O
• Name: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
• ChEMBL: CHEMBL549695
• DrugBank: DB08656
• ZINC: ZINC000043012570
• PDB chain: 7skq Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7skq Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
• Resolution: 3.16 Å
• Binding residue (original residue number in PDB): L163 D165 P249 Y265 Y269 Q270 Y274 T302
• Binding residue (residue number reindexed from 1): L152 D154 P238 Y254 Y258 Q259 Y263 T291
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.19.12: ubiquitinyl hydrolase 1.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7skq, PDBe:7skq, PDBj:7skq
• PDBsum: 7skq
• PubMed: 35199517
• UniProt: Q0QDZ2