Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
MS2MDL_PROTEASOME (2020 - Homo sapiens - Human Proteases)
Download :
Data.csv
|
3D Common Core
|
3D Models
Tab legend :
Full name of ligand selected in the comparative docking column:
General color information :
Quality: [
Good
|
Correct
| Uncertain ]
Query
Structural Alignment (SA)
3D Modeling
Annotation
Ligands from PDB templates
Predicted Complexes
- pKd:[
‹nMol
|
‹μMol
|
‹mMol
]
Query Sequence
Filter:
Significants
SA found
Seq Ident.
3D Core
(QMean Score)
Classification code
Uniprot
Pfam
Prosite
Smart
Cath
ECNumber
Binding Site
Ligands Found
(Procognate)
Profile
Complexes by comparative docking
(ligands from PDB templates)
ALL
ADP - [nb=85] --> ADENOSINE-5'-DIPHOSPHATE
FAD - [nb=28] --> .....AVIN-ADENINE DINUCLEOTIDE
ANP - [nb=16] --> .....ONIC ACID-ADENYLATE ESTER
HEM - [nb=16] --> .....ORPHYRIN IX CONTAINING FE
GOL - [nb=14] --> GLYCEROL
2PG - [nb=14] --> 2-PHOSPHOGLYCERIC ACID
MES - [nb=12] --> .....LINO)-ETHANESULFONIC ACID
GDP - [nb=12] --> GUANOSINE-5'-DIPHOSPHATE
CDL - [nb=11] --> CARDIOLIPIN
5GP - [nb=10] --> .....UANOSINE-5'-MONOPHOSPHATE
EDO - [nb=8] --> 1,2-ETHANEDIOL
AMP - [nb=8] --> ADENOSINE MONOPHOSPHATE
PEP - [nb=7] --> PHOSPHOENOLPYRUVATE
3PG - [nb=7] --> 3-PHOSPHOGLYCERIC ACID
STU - [nb=6] --> STAUROSPORINE
ATP - [nb=6] --> ADENOSINE-5'-TRIPHOSPHATE
TDP - [nb=6] --> THIAMIN DIPHOSPHATE
NAD - [nb=5] --> .....MIDE-ADENINE-DINUCLEOTIDE
PGA - [nb=5] --> ..... (2-PHOSPHOGLYCOLIC ACID)
NDP - [nb=5] --> .....NE-DINUCLEOTIDE PHOSPHATE
HXC - [nb=5] --> HEXANOYL-COENZYME A
PAH - [nb=5] --> .....PHONOACETOHYDROXAMIC ACID
URE - [nb=5] --> UREA
COA - [nb=5] --> COENZYME A
UDP - [nb=4] --> URIDINE-5'-DIPHOSPHATE
IMH - [nb=4] --> .....POXANTHIN-9-YL)-D-RIBITOL
NAP - [nb=4] --> .....NE-DINUCLEOTIDE PHOSPHATE
DIH - [nb=3] --> .....7-YLMETHYL)-PYRROLIDINIUM
GLU - [nb=3] --> GLUTAMIC ACID
GTP - [nb=3] --> GUANOSINE-5'-TRIPHOSPHATE
OHH - [nb=3] --> .....2-OXOETHYLPHOSPHONIC ACID
NSS - [nb=3] --> .....GINYL)SULFAMOYL]ADENOSINE
A3P - [nb=3] --> .....ENOSINE-3'-5'-DIPHOSPHATE
398 - [nb=3] --> .....YL-PYRAZOLE-3-CARBOXAMIDE
N6P - [nb=3] --> .....-ribofuranosyl)-9H-purine
PLL - [nb=3] --> .....LLADIUM(II) ALLYL COMPLEX
ACO - [nb=3] --> ACETYL COENZYME *A
3PH - [nb=3] --> .....L-GLYCEROL-3-SN-PHOSPHATE
4CT - [nb=3] --> .....YL]METHYL}PYRROLIDIN-3-OL
P16 - [nb=3] --> .....2,3-D]PYRIMIDIN-7(8H)-ONE
TH3 - [nb=3] --> .....TA2 PALMITENOYL-COENZYMEA
IHP - [nb=3] --> INOSITOL HEXAKISPHOSPHATE
43B - [nb=3] --> .....]AMINO}BENZENESULFONAMIDE
NAI - [nb=3] --> .....MIDE ADENINE DINUCLEOTIDE
GNP - [nb=3] --> .....ONIC ACID-GUANYLATE ESTER
POP - [nb=3] --> PYROPHOSPHATE 2-
AOV - [nb=2] --> ADP ORTHOVANADATE
T3P - [nb=2] --> THYMIDINE-3'-PHOSPHATE
4NG - [nb=2] --> .....idin-3-yl]phosphonic acid
AGS - [nb=2] --> .....ORIC ACID-ADENYLATE ESTER
7A6 - [nb=2] --> .....thyl]pyrrolidine-3,4-diol
AR6 - [nb=2] --> .....HORYL] HYDROGEN PHOSPHATE
BES - [nb=2] --> .....)-4-METHYL-PENTANOIC ACID
MTH - [nb=2] --> .....TETRAHYDRO-FURAN-3,4-DIOL
CAA - [nb=2] --> ACETOACETYL-COENZYME A
XSP - [nb=2] --> .....OSPHONOOXY)PROPANOIC ACID
5TX - [nb=2] --> .....idin-3-yl)phosphonic acid
CIT - [nb=2] --> CITRIC ACID
6BM - [nb=2] --> .....idin-3-yl]phosphonic acid
IU1 - [nb=2] --> .....rrolidin-1-yl)ethan-1-one
GUN - [nb=2] --> GUANINE
TPP - [nb=2] --> THIAMINE DIPHOSPHATE
DG2 - [nb=2] --> .....,3-DIPHOSPHOGLYCERIC ACID
ADN - [nb=2] --> ADENOSINE
PGH - [nb=2] --> .....PHOGLYCOLOHYDROXAMIC ACID
EA2 - [nb=2] --> AMINOETHANOLPYROPHOSPHATE
6CG - [nb=2] --> .....hosphono-5'-thioguanosine
6C6 - [nb=2] --> .....5'-(DIHYDROGEN PHOSPHATE)
F3Q - [nb=2] --> .....oindolizine-1-carboxamide
12P - [nb=2] --> DODECAETHYLENE GLYCOL
B4P - [nb=2] --> .....NOSINE)-5'-TETRAPHOSPHATE
0J9 - [nb=2] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
MYA - [nb=2] --> TETRADECANOYL-COA
NBS - [nb=1] --> ..... ADENOSINE-5'-DIPHOSPHATE
OOQ - [nb=1] --> .....umyl]-4-methyl-pentanoate
4AD - [nb=1] --> .....DENOSINE-5'-MONOPHOSPHATE
22A - [nb=1] --> .....OLO[3,2-D]PYRIMIDIN-4-ONE
523 - [nb=1] --> .....TRAHYDROGEN TRIPHOSPHATE)
IPA - [nb=1] --> ISOPROPYL ALCOHOL
DRX - [nb=1] --> .....-OXOETHYL]PHOSPHONIC ACID
DRO - [nb=1] --> .....1H-PYRAZOLE-3-CARBOXAMIDE
DMS - [nb=1] --> DIMETHYL SULFOXIDE
7KE - [nb=1] --> .....xadiazol-5-yl]propan-1-ol
13P - [nb=1] --> .....DIHYDROXYACETONEPHOSPHATE
7KU - [nb=1] --> .....peridin-1-yl}propan-1-one
AMO - [nb=1] --> .....DENOSINE-5'-MONOPHOSPHATE
AD9 - [nb=1] --> ADP METAVANADATE
6K6 - [nb=1] --> .....5'-(DIHYDROGEN PHOSPHATE)
NB8 - [nb=1] --> .....ROXY)PHOSPHORYL]ADENOSINE
0JE - [nb=1] --> .....ZOL-4-YL]-1,1-DIETHYLUREA
NOS - [nb=1] --> INOSINE
FPU - [nb=1] --> .....-2-PHENYLCYCLOPROPYL]UREA
AKG - [nb=1] --> 2-OXOGLUTARIC ACID
PP1 - [nb=1] --> .....3,4-D]PYRIMIDIN-4-YLAMINE
1XJ - [nb=1] --> .....PHENYL)SULFONYL]BENZAMIDE
TAM - [nb=1] --> .....HYDROXYETHYL)AMINOMETHANE
8W6 - [nb=1] --> .....amido)propyl)benzoic acid
ADE - [nb=1] --> ADENINE
FMC - [nb=1] --> FORMYCIN
OS5 - [nb=1] --> .....yl}methyl)pyrrolidin-3-ol
LIU - [nb=1] --> .....LPIPERIDIN-1-YL)BENZAMIDE
MTM - [nb=1] --> .....THYL]PYRROLIDINE-3,4-DIOL
3OD - [nb=1] --> .....RAHYDROFURAN-3-YL ACETATE
7DG - [nb=1] --> 7-DEAZAGUANINE
AZN - [nb=1] --> ALIZARIN RED
A8L - [nb=1] --> .....iperidin-1-yl)ethan-1-one
1NQ - [nb=1] --> .....IOPHENE-2,5-DICARBOXAMIDE
L1G - [nb=1] --> .....L-1H-INDOLE-2-CARBOXAMIDE
OS6 - [nb=1] --> .....yl}methyl)pyrrolidin-3-ol
1DT - [nb=1] --> .....-B]PYRAZINE-7-CARBOXAMIDE
FMT - [nb=1] --> FORMIC ACID
4LH - [nb=1] --> .....hyl}phenyl)prop-2-enamide
XYQ - [nb=1] --> .....RAHYDROFURAN-2-YL ACETATE
KTP - [nb=1] --> .....XO-ETHYL)-PHOSPHONIC ACID
A8O - [nb=1] --> .....-pyrrol-1-yl}benzonitrile
G4Y - [nb=1] --> .....inden-1-yl]imidoformamide
MLA - [nb=1] --> MALONIC ACID
8OU - [nb=1] --> .....ido[4,3-d]pyrimidin-5-one
1NS - [nb=1] --> .....]PYRIMIDINE-6-CARBOXAMIDE
A2F - [nb=1] --> 2-FLUOROADENINE
ARG - [nb=1] --> ARGININE
3RT - [nb=1] --> .....]-1H-indazole-3,6-diamine
933 - [nb=1] --> .....-B]PYRAZINE-7-CARBOXAMIDE
6IA - [nb=1] --> .....DENOSINE-5'-MONOPHOSPHATE
FPX - [nb=1] --> .....TRIFLUOROMETHYL)BENZAMIDE
4DN - [nb=1] --> .....ol-4-yl)amino]propan-1-ol
AN2 - [nb=1] --> AMP PHOSPHORAMIDATE
MTA - [nb=1] --> .....XY-5'-METHYLTHIOADENOSINE
G54 - [nb=1] --> .....o-1H-inden-1-yl]cyanamide
7KF - [nb=1] --> .....olo[3,4-d]pyrimidin-5-one
H8H - [nb=1] --> .....-YLOXY)QUINAZOLIN-4-AMINE
8KX - [nb=1] --> .....]anthracene-2-sulfonamide
U5P - [nb=1] --> URIDINE-5'-MONOPHOSPHATE
FDA - [nb=1] --> .....VINE-ADENINE DINUCLEOTIDE
OAD - [nb=1] --> .....ENOSINE-5-DIPHOSPHORIBOSE
03B - [nb=1] --> .....PYRROLE-3-CARBOXYLIC ACID
8OR - [nb=1] --> .....ido[4,3-d]pyrimidin-5-one
A8F - [nb=1] --> .....iperidin-1-yl)ethan-1-one
CYT - [nb=1] --> .....-AMINOPYRIMIDIN-2(1H)-ONE
PE8 - [nb=1] --> .....PTAOXATRICOSANE-1,23-DIOL
79T - [nb=1] --> .....}-dimethyl-prop-2-enamide
1NR - [nb=1] --> .....]PYRIMIDINE-6-CARBOXAMIDE
C5P - [nb=1] --> CYTIDINE-5'-MONOPHOSPHATE
G4V - [nb=1] --> .....nzoxazin-4-yl}methanimine
3C9 - [nb=1] --> .....O[2,3-B]PYRAZIN-2-YL)UREA
OS2 - [nb=1] --> .....yl]methyl}pyrrolidin-3-ol
IU - [nb=1] --> .....OURIDINE-5'-MONOPHOSPHATE
7KV - [nb=1] --> .....pyridin-6-yl]propan-1-one
IM5 - [nb=1] --> .....OLO[3,2-D]PYRIMIDIN-4-ONE
7H4 - [nb=1] --> .....peridin-1-yl}propan-1-one
1Y1 - [nb=1] --> .....PHENYL}SULFONYL)BENZAMIDE
AFB - [nb=1] --> .....[F]OXACYCLOTRIDECIN-4-ONE
5S7 - [nb=1] --> .....ylmethyl)oxolane-3,4-diol
TDI - [nb=1] --> .....YL)METHYL]PYRROLIDIN-3-OL
ASP - [nb=1] --> ASPARTIC ACID
2FD - [nb=1] --> .....HYL-TETRAHYDRO-FURAN-3-OL
MPZ - [nb=1] --> .....YL)AMINO]PHENYL}BENZAMIDE
685 - [nb=1] --> .....,3-THIAZOLE-5-CARBOXAMIDE
129 - [nb=1] --> .....O)-ETHYL]-PHOSPHONIC ACID
7DQ - [nb=1] --> .....pyridazine-3-carbonitrile
L2G - [nb=1] --> .....L-1H-INDOLE-2-CARBOXAMIDE
STI - [nb=1] --> .....LAMINO)-PHENYL]-BENZAMIDE
G65 - [nb=1] --> Masitinib
3PY - [nb=1] --> 3-HYDROXYPYRUVIC ACID
OS3 - [nb=1] --> .....yl]methyl}pyrrolidin-3-ol
MI1 - [nb=1] --> .....1-YL}-3-OXOPROPANENITRILE
1XV - [nb=1] --> .....PHENYL]SULFONYL}BENZAMIDE
ACY - [nb=1] --> ACETIC ACID
50J - [nb=1] --> .....arbamoyl)phenyl]benzamide
2PE - [nb=1] --> NONAETHYLENE GLYCOL
BIG - [nb=1] --> .....yl)methyl]pyrrolidin-3-ol
9D9 - [nb=1] --> .....OROPENTYL)PHOSPHONIC ACID
3TE - [nb=1] --> .....,3-THIAZOL-2-YL]ACETAMIDE
FPW - [nb=1] --> .....DROPYRIDINE-3-CARBOXAMIDE
TEP - [nb=1] --> THEOPHYLLINE
67D - [nb=1] --> .....)-3H-imidazo[2,1-i]purine
HB4 - [nb=1] --> .....inden-1-yl]imidoformamide
477 - [nb=1] --> .....1H-INDOL-6-YL}PENTAN-3-OL
R1P - [nb=1] --> RIBOSE-1-PHOSPHATE
APR - [nb=1] --> .....ENOSINE-5-DIPHOSPHORIBOSE
4DL - [nb=1] --> .....ndazol-4-yl)amino]ethanol
19S - [nb=1] --> .....-B]PYRAZINE-7-CARBOXAMIDE
19R - [nb=1] --> .....-B]PYRAZINE-7-CARBOXAMIDE
IK1 - [nb=1] --> .....DOTHIOPHENE-3-CARBOXAMIDE
NIL - [nb=1] --> Nilotinib
ILE - [nb=1] --> ISOLEUCINE
7KG - [nb=1] --> .....rrolo[3,4-c]pyridin-3-one
PKZ - [nb=1] --> Palmitoyl-CoA
NCA - [nb=1] --> NICOTINAMIDE
37Q - [nb=1] --> .....DAZOL-6-YL}PROP-2-ENAMIDE
TSN - [nb=1] --> TRICHOSTATIN A
19Q - [nb=1] --> .....-B]PYRAZINE-7-CARBOXAMIDE
IZA - [nb=1] --> .....[4,5-F]ISOQUINOLINE-7-ONE
1E9 - [nb=1] --> .....3-NITROBENZENESULFONAMIDE
8W3 - [nb=1] --> .....amido)propyl)benzoic acid
DMA - [nb=1] --> DIMETHYLALLYL DIPHOSPHATE
7KX - [nb=1] --> .....n-4-yl)phenyl]propanamide
50H - [nb=1] --> .....-a]pyrazin-6-yl}benzamide
TR5 - [nb=1] --> .....AAZAACENAPHTHYLEN-3-AMINE
4DF - [nb=1] --> .....yl)pyrimidine-2,4-diamine
SRA - [nb=1] --> .....NE -5'-THIO-MONOPHOSPHATE
MSG - [nb=1] --> 7-METHYL-6-THIO-GUANOSINE
4DJ - [nb=1] --> .....in-4-yl}amino)propan-1-ol
EIP - [nb=1] --> .....-METHYL BUTYL DIPHOSPHATE
Targets
for screening
Sort by entries
[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number]
1
ROA1_HUMAN
20
100%
0.43
PF00076
C5_S1
0 -
(0)
?
- / - / -
0
2
CPSF5_HUMAN
12
100%
0.38
PF13869
C4_S1
6 -
(0)
3
- / - /
5
1
3
HNRH1_HUMAN
21
100%
0.19
PF08080
C1_S1
1 -
(0)
1
- / - / -
0
4
IF2B2_HUMAN
20
100%
0.17
PF00076
C1_S1
3 -
(0)
2
- / - /
2
0
5
UBQL4_HUMAN
16
100%
0.09
PF00240
C2_S1
1 -
(0)
?
- / - / -
0
6
PRS6B_HUMAN
22
100%
0.46
PF16450
C2_S1
2 -
(2)
3
- /
2
/ -
2
7
CYBP_HUMAN
15
100%
0.25
PF05002
C6_S1
1 -
(0)
?
- / - / -
0
8
SIR3_HUMAN
30
100%
0.36
PF02146
C5_S1
27 -
(0)
17
8
/
2
/
5
8
9
PSA5_HUMAN
3
100%
0.56
PF10584
C6_S1
0 -
(0)
?
- / - / -
0
10
RS6_HUMAN
18
100%
0.60
PF01092
C1_S1
0 -
(0)
?
- / - / -
0
11
PSA2_HUMAN
7
100%
0.59
PF10584
C4_S1
0 -
(0)
?
- / - / -
0
12
DESP_HUMAN
11
100%
0.00
PF00681
C3_S1
0 -
(0)
?
- / - / -
0
13
GFPT1_HUMAN
20
100%
0.33
PF01380
C2_S1
14 -
(0)
1
- / - /
1
0
14
CATG_HUMAN
25
100%
0.67
PF00089
C2_S1
10 -
(0)
7
4
/
1
/
2
5
15
PSD11_HUMAN
20
100%
0.61
PF18055
C3_S1
3 -
(0)
1
- / - /
3
0
16
DLDH_HUMAN
31
100%
0.57
PF02852
C4_S1
22 -
(22)
2
20
/ - / -
1
17
PSDE_HUMAN
19
100%
0.36
PF13012
C2_S1
3 -
(0)
2
- / - /
2
0
18
THIK_HUMAN
22
100%
0.49
PF00108
C4_S1
7 -
(2)
5
- /
2
/ -
1
19
CA123_HUMAN
8
100%
0.32
PF05907
C7_S1
4 -
(0)
1
- / - / -
0
20
PSB4_HUMAN
8
100%
0.40
PF00227
C7_S1
0 -
(0)
?
- / - / -
0
21
PRS4_HUMAN
22
100%
0.42
PF16450
C1_S1
2 -
(2)
3
- /
1
/
1
2
22
PSB2_HUMAN
5
100%
0.51
PF00227
C1_S1
0 -
(0)
?
- / - / -
0
23
PSA7_HUMAN
5
100%
0.51
PF10584
C1_S1
0 -
(0)
?
- / - / -
0
24
UBCP1_HUMAN
10
100%
0.45
PF00240
C1_S1
3 -
(0)
?
- / - / -
0
25
PSA1_HUMAN
4
100%
0.49
PF10584
C1_S1
0 -
(0)
?
- / - / -
0
26
EF1G_HUMAN
14
100%
0.23
PF02798
C1_S1
6 -
(0)
2
- / - / -
0
27
NUDT4_HUMAN
17
100%
0.45
PF00293
C1_S1
12 -
(3)
4
- / - /
5
2
28
PSMD2_HUMAN
19
100%
0.38
PF01851
C4_S1
0 -
(0)
?
- / - / -
0
29
PRS8_HUMAN
21
100%
0.55
PF16450
C3_S1
1 -
(1)
2
- /
1
/ -
1
30
PSMD3_HUMAN
20
100%
0.42
PF08375
C1_S1
0 -
(0)
?
- / - / -
0
31
RFA3_HUMAN
13
100%
0.66
PF08661
C5_S1
3 -
(0)
3
- / - /
1
1
32
PRS6A_HUMAN
21
100%
0.52
PF16450
C2_S1
1 -
(1)
2
- /
1
/ -
1
33
PSB5_HUMAN
5
100%
0.35
PF00227
C4_S1
0 -
(0)
?
- / - / -
0
34
PRS10_HUMAN
23
100%
0.53
PF16450
C2_S1
3 -
(3)
3
- /
2
/
1
2
35
ARL2_HUMAN
31
100%
0.54
PF00025
C2_S1
21 -
(0)
9
3
/
11
/
2
3
36
HTAI2_HUMAN
18
100%
0.54
PF13460
C3_S1
26 -
(14)
1
2
/ - /
1
1
37
PSA4_HUMAN
6
100%
0.57
PF10584
C1_S1
0 -
(0)
?
- / - / -
0
38
PSA3_HUMAN
3
100%
0.53
PF10584
C1_S1
0 -
(0)
?
- / - / -
0
39
IDI1_HUMAN
12
100%
0.44
PF00293
C2_S1
15 -
(14)
5
- / - /
7
3
40
PSD13_HUMAN
20
100%
0.51
PF01399
C1_S1
0 -
(0)
?
- / - / -
0
41
PSB8_HUMAN
20
100%
?
PF00227
C-_S1
0 -
(0)
?
- / - / -
0
42
PSMD6_HUMAN
20
100%
0.58
PF10602
C2_S1
0 -
(0)
?
- / - / -
0
43
RD23A_HUMAN
20
100%
0.66
PF09280
C1_S1
1 -
(0)
?
- / - / -
0
44
SBDS_HUMAN
16
100%
0.51
PF09377
C2_S1
2 -
(0)
?
- / - / -
0
45
DCK_HUMAN
21
100%
0.72
PF01712
C5_S1
42 -
(40)
11
- /
16
/
5
3
46
PDC10_HUMAN
11
100%
0.53
PF08913
C1_S1
1 -
(0)
?
- / - / -
0
47
PERM_HUMAN
23
100%
0.57
PF03098
C3_S1
23 -
(0)
2
- /
13
/
3
1
48
LMNA_HUMAN
16
100%
0.11
PF00932
C2_S1
3 -
(0)
1
- / - / -
0
49
UCHL5_HUMAN
20
100%
0.48
PF01088
C4_S1
3 -
(0)
2
- / - / -
0
50
LAT1_HUMAN
14
100%
0.37
PF13520
C1_S1
17 -
(0)
2
- /
3
/ -
1
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