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 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine Ligand Info
Canonical SMILES C1=CC2=C(C=C1F)NC3=NC=NC(=C23)N
InChI 1S/C10H7FN4/c11-5-1-2-6-7(3-5)15-10-8(6)9(12)13-4-14-10/h1-4H,(H3,12,13,14,15)
InChIKey LFMLBPCSGKLSSW-UHFFFAOYSA-N
PubChem Compound ID 156876771
Drug Binding Sites of Target  Top
PDB ID: 5SRH      PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only
Method X-ray diffraction Resolution 1.05 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
3.799
ASP22
1.807
ILE23
2.144
VAL24
3.214
GLY48
2.434
VAL49
2.271
ALA52
2.704
Residue
Distance (Å)
PRO125
3.580
LEU126
4.419
GLY130
4.469
ALA154
2.394
VAL155
3.828
PHE156
2.671
PDB ID: 5SRI      PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only
Method X-ray diffraction Resolution 1.05 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
3.775
ASP22
2.491
ILE23
2.445
VAL24
3.435
GLY48
2.503
VAL49
2.456
ALA52
2.538
Residue
Distance (Å)
PRO125
3.569
LEU126
4.759
ALA129
4.513
GLY130
4.167
ALA154
2.125
VAL155
3.244
PHE156
2.614
References  Top
REF 1 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only
REF 2 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only

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