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

Pocket

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.