2025-01-18_00000193
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ligand
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9DNU
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13296;
X-ray diffraction 2.30Å
Protein #1
318 residues (98% resolved)
Raw Sequence ...
SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
Canonical Sequence ...
SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
Non polymer #2
A1BEG
InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)
InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)
SMILES: Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C
Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C
Non polymer #3
ACT
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
SMILES: CC(=O)[O-]
CC(=O)[O-]
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #5
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 #6
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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