Structure of PDB 8jux Chain A Binding Site BS01

Receptor Information

>8jux Chain A (length=315) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHE
GKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGL
TSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALI
LAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKG
VEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQY
ELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPIT
DVFYKENSYTTTIKP

Ligand information

• Ligand ID: V00
• InChI: InChI=1S/C26H29FN2O2/c1-18(25-16-23(31-2)15-21-7-3-4-9-24(21)25)29-12-10-20(11-13-29)26(30)28-17-19-6-5-8-22(27)14-19/h3-9,14-16,18,20H,10-13,17H2,1-2H3,(H,28,30)/t18-/m1/s1
• InChIKey: VMBLTEVHYLOHOW-GOSISDBHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@H](c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O)NCc4cccc(c4)F
  CACTVS 3.385: COc1cc2ccccc2c(c1)[CH](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4
  CACTVS 3.385: COc1cc2ccccc2c(c1)[C@@H](C)N3CCC(CC3)C(=O)NCc4cccc(F)c4
  OpenEye OEToolkits 2.0.7: CC(c1cc(cc2c1cccc2)OC)N3CCC(CC3)C(=O)NCc4cccc(c4)F
• Formula: C26 H29 F N2 O2
• Name: ~{N}-[(3-fluorophenyl)methyl]-1-[(1~{R})-1-(3-methoxynaphthalen-1-yl)ethyl]piperidine-4-carboxamide
• PDB chain: 8jux Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jux Crystal structure of SARS-CoV-2 Papain-like protease complexed with noncovalent inhibitor SR-01
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): D164 P247 P248 Y264 N267 Y268
• Binding residue (residue number reindexed from 1): D163 P246 P247 Y263 N266 Y267
• Annotation score: 1

External links

• PDB: RCSB:8jux, PDBe:8jux, PDBj:8jux
• PDBsum: 8jux
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)