2026-01-17_00000287
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ligand
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9PVK
SARS-CoV-2 Papain-like Protease (PLpro) in complex with Fragment 53;
X-ray diffraction 1.80Å
Protein #1
326 residues (96% resolved)
Raw Sequence ...
MREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQSGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPLEHHHHHH
Canonical Sequence ...
MREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQSGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPLEHHHHHH
Non polymer #2
A1CLL
InChI=1S/C31H39N5O/c1-23-20-26(9-13-32-23)29-7-4-25-8-10-31(37-30(25)24(29)2)11-14-35(15-12-31)22-27-5-6-28(21-33-27)36-18-16-34(3)17-19-36/h4-7,9,13,20-21H,8,10-12,14-19,22H2,1-3H3
InChI=1S/C31H39N5O/c1-23-20-26(9-13-32-23)29-7-4-25-8-10-31(37-30(25)24(29)2)11-14-35(15-12-31)22-27-5-6-28(21-33-27)36-18-16-34(3)17-19-36/h4-7,9,13,20-21H,8,10-12,14-19,22H2,1-3H3
SMILES: Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5ccc(cn5)N6CCN(CC6)C
Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5ccc(cn5)N6CCN(CC6)C
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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Model
Reference
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