Таблица 7. Результаты докинга соединения тидеглусиб к белкам-мишеням, представленным в базе данных D3Docking (функция TargetPrediction).
Target Full Name |
Target Abbreviation |
State |
Score |
Uniprot id / Protein Id |
|
Template PDB_ID |
Organism |
Model Source |
Rank |
Dihydroorotate dehydrogenase |
DHODH |
-10.65 |
Q02127 |
Pocket2 |
3u2o |
human |
PDB |
1 |
|
RAC-alpha serine/threonine-protein kinase |
AKT1 |
-10.57 |
P31749 |
Pocket1 |
3o96 |
human |
PDB |
3 |
|
cGMP-specific 3',5'-cyclic phosphodiesterase |
PDE5 |
-10.21 |
O76074 |
Pocket1 |
2h44 |
human |
PDB |
13 |
|
ORF1ab 5325-5925 Helicase |
Helicase |
Dimer |
-9.62 |
QHD43415.1 |
Pocket4 |
6jyt |
SARS-CoV-2 |
Swiss-model |
2 |
Eukaryotic initiation factor 4A-I |
eIF4A |
-9.61 |
P60842 |
Pocket2 |
5zc9 |
human |
PDB |
4 |
|
Non-structural protein 2 |
Nsp2 |
-9.6 |
QHD43415.1 |
Pocket4 |
- |
SARS-CoV-2 |
Robetta |
5 |
|
Caveolin-2 |
CAV2 |
-9.57 |
P51636 |
Pocket1 |
- |
human |
Robetta |
2 |
|
ORF1ab polyprotein 5325-5925 Helicase |
Helicase |
Monomer |
-9.56 |
QHD43415.1 |
Pocket2 |
6jyt |
SARS-CoV-2 |
Swiss-model |
2 |
Spike protein |
S protein |
Closed |
-9.51 |
QHD43416.1 |
Pocket2 |
6vxx |
SARS-CoV-2 |
PDB |
1 |
Nucleocapsid phosphoprotein |
N protein |
N terminal |
-9.46 |
QHD43423.2 |
Pocket1 |
2ofz |
SARS-CoV-2 |
Swiss-model |
3 |
Complement Component 5 |
C5 |
Dimer |
-9.38 |
P01031 |
Pocket8 |
3cu7 |
human |
PDB |
2 |
Complement Component 5 |
C5 |
Monomer |
-9.33 |
P01031 |
Pocket1 |
3cu7 |
human |
PDB |
4 |
ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease |
NendoU |
-9.33 |
QHD43415.1 |
Pocket1 |
2h85 |
SARS-CoV-2 |
Swiss-model |
4 |
|
Spike protein |
S protein |
Open |
-9.31 |
QHD43416.1 |
Pocket4 |
5x5b |
SARS-CoV-2 |
Swiss-model |
2 |
Non-structural protein 6 |
Nsp6 |
-9.3 |
QHD43415.1 |
Pocket1 |
- |
SARS-CoV-2 |
Robetta |
1 |
|
ADP ribose phosphatase |
ADRP |
Dimer |
-9.17 |
QHD43415.1 |
Pocket3 |
6w02 |
SARS-CoV-2 |
PDB |
4 |
ADP ribose phosphatase |
ADRP |
Monomer |
-9.14 |
QHD43415.1 |
Pocket1 |
6w02 |
SARS-CoV-2 |
PDB |
5 |
ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase |
N7-MTase |
-9.13 |
QHD43415.1 |
Pocket1 |
5nfy |
SARS-CoV-2 |
Swiss-model |
9 |
|
ORF1ab polyprotein 819-2763 Papain-like proteinase |
PLP/PLpro |
Dimer |
-9.13 |
QHD43415.1 |
Pocket2 |
5y3e |
SARS-CoV-2 |
Swiss-model |
7 |
Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1 |
JNK1 |
-9.07 |
P45983 |
Pocket1 |
2g01 |
human |
Swiss-model |
2 |
|
Glycogen synthase kinase-3 beta |
GSK3β |
|
-8.84 |
P49841 |
Pocket1 |
1j1b |
human |
PDB |
4 |
RAC-beta serine/threonine-protein kinase |
AKT2 |
|
-8.8 |
P31751 |
Pocket1 |
3d0e |
human |
PDB |
3 |
eterogeneous nuclear ribonucleoprotein A1 |
HNRNPA1 |
-8.66 |
P09651 |
Pocket1 |
1u1q |
human |
PDB |
6 |
|
SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2 |
SARS-CoV-2 chimeric RBD+ACE2 |
-8.65 |
/ |
Pocket1 |
6vw1 |
human |
PDB |
2 |
|
Uridylate-specific endoribonuclease |
NendoU |
Dimer |
-8.65 |
QHD43415.1 |
Pocket2 |
6w01 |
SARS-CoV-2 |
PDB |
6 |
Uridylate-specific endoribonuclease |
NendoU |
Monomer |
-8.64 |
QHD43415.1 |
Pocket1 |
6w01 |
SARS-CoV-2 |
PDB |
4 |
Spike protein |
S protein |
Open |
-8.61 |
QHD43416.1 |
Pocket2 |
6vyb |
SARS-CoV-2 |
PDB |
7 |
Nucleocapsid phosphoprotein |
N protein |
C terminal |
-8.6 |
QHD43423.2 |
Pocket1 |
2gib |
SARS-CoV-2 |
Swiss-model |
3 |
Papain-like proteinase |
PLP/Plpro |
Trimer |
-8.59 |
QHD43415.1 |
Pocket1 |
6w9c |
SARS-CoV-2 |
PDB |
6 |
Non-structural protein 4 |
Nsp4 |
-8.53 |
QHD43415.1 |
Pocket1 |
- |
SARS-CoV-2 |
Robetta |
9 |
|
ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase |
RdRp |
-8.48 |
QHD43415.1 |
Pocket2 |
6nur |
SARS-CoV-2 |
Swiss-model |
3 |
|
ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase |
RdRp |
+Mg |
-8.46 |
QHD43415.1 |
Pocket2 |
6nur |
SARS-CoV-2 |
Swiss-model |
3 |
Envelope protein |
E protein |
Pentamer |
-8.45 |
QHD43418.1 |
Pocket1 |
5x29 |
SARS-CoV-2 |
Swiss-model |
5 |
Angiotensin converting enzyme 2 |
ACE2 |
-8.45 |
P59594 |
Pocket1 |
1r42 |
human |
PDB |
5 |
|
ORF1ab polyprotein 6799-7096 2'-O-methyltransferase |
2'-O-Mtase |
-8.42 |
QHD43415.1 |
Pocket1 |
2xyr |
SARS-CoV-2 |
Swiss-model |
3 |
|
ORF1ab polyprotein 3264-3569 3C-like proteinase |
3CLpro/Mpro |
Dimer |
-8.31 |
QHD43415.1 |
Pocket1 |
2z9j |
SARS-CoV-2 |
Swiss-model |
7 |
Complement Component 3 |
C3 |
-8.31 |
P01024 |
Pocket2 |
2a73 |
human |
PDB |
3 |
|
Transmembrane protease serine 2 |
TMPRSS2 |
-8.29 |
O15393 |
Pocket1 |
- |
human |
Robetta |
5 |
|
Spike protein S2 subunit |
S protein-S2 subunit |
-8.28 |
/ |
Pocket1 |
6lxt |
SARS-CoV-2 |
PDB |
3 |
|
Tyrosine-protein kinase ABL2 |
ABL2 |
-8.27 |
P42684 |
Pocket2 |
3hmi |
human |
PDB |
5 |
|
3C-like proteinase |
3CLpro/Mpro |
Dimer |
-8.26 |
QHD43415.1 |
Pocket1 |
6y2g |
SARS-CoV-2 |
PDB |
6 |
RNA-dependent RNA polymerase |
RdRp |
+RNA and Mg |
-8.23 |
QHD43415.1 |
Pocket6 |
7bv2 |
SARS-CoV-2 |
PDB |
27 |
Nucleocapsid phosphoprotein |
N protein |
N terminal+Tetramer |
-8.17 |
QHD43423.2 |
Pocket1 |
6vyo |
SARS-CoV-2 |
PDB |
11 |
AP2-associated protein kinase 1 |
AAK1 |
-8.16 |
Q2M2I8 |
Pocket1 |
5te0 |
human |
PDB |
6 |
|
Furin |
Furin |
-8.11 |
P09958 |
Pocket1 |
5jxg |
human |
PDB |
7 |
|
Disintegrin and metalloproteinase domain-containing protein 17 |
ADAM17/TACE |
+Zn |
-8.05 |
P78536 |
Pocket1 |
2i47 |
human |
7 |
|
ORF1ab polyprotein 3264-3569 3C-like proteinase |
3CLpro/Mpro |
Monomer |
-8.01 |
QHD43415.1 |
Pocket1 |
1z1i |
SARS-CoV-2 |
Swiss-model |
4 |
Disintegrin and metalloproteinase domain-containing protein 17 |
ADAM17/TACE |
-8.01 |
P78536 |
Pocket1 |
2i47 |
human |
Swiss-model |
8 |
|
Spike protein |
S protein |
Closed |
-8 |
QHD43416.1 |
Pocket6 |
5x58 |
SARS-CoV-2 |
Swiss-model |
5 |
ORF1ab polyprotein 819-2763 Papain-like proteinase |
PLP/PLpro |
Monomer |
-7.87 |
QHD43415.1 |
Pocket4 |
3e9s |
SARS-CoV-2 |
Swiss-model |
6 |
RNA-dependent RNA polymerase |
RdRp |
-7.8 |
QHD43415.1 |
Pocket3 |
6m71 |
SARS-CoV-2 |
PDB |
4 |
|
3C-like proteinase |
3CLpro/Mpro |
MD |
-7.73 |
QHD43415.1 |
Pocket2 |
1z1i |
SARS-CoV-2 |
Swiss-model |
4 |
Papain-like protease |
PLP/Plpro |
Monomer |
-7.73 |
QHD43415.1 |
Pocket5 |
6w9c |
SARS-CoV-2 |
PDB |
3 |
3C-like proteinase |
3CLpro/Mpro |
MD |
-7.7 |
QHD43415.1 |
Pocket2 |
1z1i |
SARS-CoV-2 |
Swiss-model |
11 |
Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3 |
JNK3 |
-7.66 |
P53779 |
Pocket1 |
1jnk |
human |
PDB |
18 |
|
3C-like proteinase |
3CLpro/Mpro |
MD |
-7.65 |
QHD43415.1 |
Pocket1 |
1z1i |
SARS-CoV-2 |
Swiss-model |
3 |
Calnexin |
Calnexin |
-7.64 |
P27824 |
Pocket4 |
1jhn |
human |
Swiss-model |
3 |
|
3C-like proteinase |
3CLpro/Mpro |
Monomer |
-7.56 |
QHD43415.1 |
Pocket3 |
5r82 |
SARS-CoV-2 |
PDB |
2 |
Spike protein-heptad repeat 1 |
S-HR1 |
-7.49 |
QHD43416.1 |
Pocket3 |
5zvm |
SARS-CoV-2 |
Swiss-model |
6 |
|
Cathepsin L |
CTSL |
-7.46 |
P07711 |
Pocket2 |
2xu3 |
human |
PDB |
5 |
|
3C-like proteinase |
3CLpro/Mpro |
MD |
-7.35 |
QHD43415.1 |
Pocket1 |
1z1i |
SARS-CoV-2 |
Swiss-model |
7 |
Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2 |
JNK2 |
-7.33 |
P45984 |
Pocket2 |
3npc |
human |
Swiss-model |
4 |
|
Non-structural protein 9 |
Nsp9 |
Dimer |
-7.32 |
QHD43415.1 |
Pocket2 |
6w4b |
SARS-CoV-2 |
PDB |
6 |
Calnexin |
Calnexin |
+Ca |
-7.25 |
P27823 |
Pocket4 |
1jhn |
human |
6 |
|
ORF1ab polyprotein 3943-4140 Non-structural protein 8 |
Nsp8 |
-7.22 |
QHD43415.1 |
Pocket1 |
2ahm |
SARS-CoV-2 |
Swiss-model |
6 |
|
RAC-gamma serine/threonine-protein kinase |
AKT3 |
-7.2 |
Q9Y243 |
Pocket1 |
2x18 |
human |
PDB |
7 |
|
Nucleocapsid phosphoprotein |
N protein |
N terminal+Monomer |
-7.16 |
QHD43423.2 |
Pocket3 |
6vyo |
SARS-CoV-2 |
PDB |
3 |
ORF1ab polyprotein 3860-3942 Non-structural protein 7 |
Nsp7 |
-7.15 |
QHD43415.1 |
Pocket1 |
1ysy |
SARS-CoV-2 |
Swiss-model |
2 |
|
Cyclophilin A |
CypA |
-7.02 |
P62937 |
Pocket1 |
4n1m |
human |
PDB |
7 |
|
ORF1ab polyprotein 4254-4392 Non-structural protein 10 |
Nsp10 |
-6.93 |
QHD43415.1 |
Pocket1 |
5nfy |
SARS-CoV-2 |
Swiss-model |
10 |
|
ORF1ab polyprotein 4141-4253 Non-structural protein 9 |
Nsp9 |
Dimer |
-6.77 |
QHD43415.1 |
Pocket4 |
1qz8 |
SARS-CoV-2 |
Swiss-model |
4 |
ORF1ab polyprotein 4141-4253 Non-structural protein 9 |
Nsp9 |
Monomer |
-6.75 |
QHD43415.1 |
Pocket2 |
1uw7 |
SARS-CoV-2 |
Swiss-model |
14 |
Non-structural protein 9 |
Nsp9 |
Monomer |
-6.4 |
QHD43415.1 |
Pocket2 |
6w4b |
SARS-CoV-2 |
PDB |
10 |
ORF1ab polyprotein 1-180 Host translation inhibitor nsp1 |
Nsp1 |
-6.25 |
QHD43415.1 |
Pocket2 |
2hsx |
SARS-CoV-2 |
Swiss-model |
7 |
|
C type lectin domain family 4 member M |
CLEC4M/CD209L/L-SIGN |
-6.2 |
Q9H2X3 |
Pocket1 |
1xar |
human |
PDB |
10 |
|
Envelope protein |
E protein |
Monomer |
-5.91 |
QHD43418.1 |
Pocket1 |
2mm4 |
SARS-CoV-2 |
Swiss-model |
9 |
ORF7a protein |
ORF7a |
-5.67 |
QHD43421.1 |
Pocket1 |
1yo4 |
SARS-CoV-2 |
Swiss-model |
12 |
Примечание. «Target Full Name» - полное название белка-мишени; «Score» - расчетные значения оценочной функции;«Target Abbreviation» - сокращенные наименования мишеней; «State» - форма белка-мишени; «Uniprot id / Protein Id» - идентификаторы UniProt ID или Protein ID; «Pocket» - установленный карман связывания; «Template PDB_ID» - код мишени в PDB; «Organism» - организм; «Model Source» - ресурс с помощью которого была получена трехмерная структура; «Rank» - ранг мишени. Названия белков-мишеней, активность тидеглусиба в отношении которых подтверждена экспериментально, выделены жирным шрифтом.