Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T87325 Target Info
Target Name COVID-19 papain-like proteinase (PL-PRO)
Synonyms COVID-19 papain-like proteinase; COVID-19 PL2-PRO; COVID-19 PL-PRO; COVID-19 main proteinase; COVID-19 non-structural protein 3
Gene Name COVID-19 rep; COVID-19 1a-1b
Biochemical Class Coronaviruses polyprotein 1ab family
UniProt ID
R1AB_SARS2 (819 - 2763)
Ligand General Information  Top
Ligand Name 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide Ligand Info
Canonical SMILES CCC(CNC1=NC=NC2=C1NC=N2)NC(=O)CCC3CCCCC3
InChI 1S/C18H28N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
InChIKey YUSKQHZYIKIRME-AWEZNQCLSA-N
PubChem Compound ID 165416236
Drug Binding Sites of Target  Top
PDB ID: 7FR3      PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Method X-ray diffraction Resolution 1.00 Å Mutation No [1]
PDB Sequence
VNSFSGYLKL
12
TDNVYIKNAD
22
IVEEAKKVKP
32
TVVVNAANVY
42
LKHGGGVAGA
52

LNKATNNAMQ
62
VESDDYIATN
72
GPLKVGGSCV
82
LSGHNLAKHC
92
LHVVGPNVNK
102

GEDIQLLKSA
112
YENFNQHEVL
122
LAPLLSAGIF
132
GADPIHSLRV
142
CVDTVRTNVY
152

LAVFDKNLYD
162
KLVSSFL
Residue
Distance (Å)
ALA21
4.144
ASP22
3.548
ILE23
2.777
VAL24
4.309
GLY48
3.417
VAL49
2.309
ALA52
2.841
PRO125
3.253
LEU126
3.009
ALA129
1.647
Residue
Distance (Å)
GLY130
2.059
ILE131
4.097
PRO136
2.406
ALA154
2.629
VAL155
3.061
PHE156
2.650
ASP157
2.413
LEU160
2.502
LEU164
4.528
PDB ID: 7FR2      PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer
Method X-ray diffraction Resolution 1.15 Å Mutation No [2]
PDB Sequence
VNSFSGYLKL
12
TDNVYIKNAD
22
IVEEAKKVKP
32
TVVVNAANVY
42
LKHGGGVAGA
52

LNKATNNAMQ
62
VESDDYIATN
72
GPLKVGGSCV
82
LSGHNLAKHC
92
LHVVGPNVNK
102

GEDIQLLKSA
112
YENFNQHEVL
122
LAPLLSAGIF
132
GADPIHSLRV
142
CVDTVRTNVY
152

LAVFDKNLYD
162
KLVSSFL
Residue
Distance (Å)
ALA21
4.168
ASP22
2.695
ILE23
2.768
VAL24
3.727
GLY48
3.922
VAL49
2.286
ALA52
2.756
PRO125
3.201
LEU126
2.963
ALA129
1.597
Residue
Distance (Å)
GLY130
2.022
ILE131
4.102
PRO136
2.393
ALA154
2.776
VAL155
3.297
PHE156
2.681
ASP157
2.311
LEU160
2.404
LEU164
4.495
References  Top
REF 1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
REF 2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer

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