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
DLDH_HUMAN
31
100%
0.57
PF02852
C4_S1
22 -
(22)
2
20
/ - / -
1
2
BCL2_HUMAN
21
100%
0.36
PF02180
C2_S1
14 -
(0)
12
9
/
5
/
1
7
3
SIR3_HUMAN
30
100%
0.36
PF02146
C5_S1
27 -
(0)
17
8
/
2
/
5
8
4
CSK_HUMAN
25
100%
0.56
PF00018
C1_S1
23 -
(4)
20
7
/
7
/
7
10
5
ACADV_HUMAN
24
100%
0.49
PF02771
C7_S1
30 -
(22)
6
4
/
11
/
1
5
6
GMDS_HUMAN
21
100%
0.44
PF16363
C1_S1
7 -
(7)
3
4
/
2
/ -
1
7
MAOM_HUMAN
28
100%
0.75
PF03949
C7_S1
10 -
(10)
5
4
/
2
/ -
2
8
CATG_HUMAN
25
100%
0.67
PF00089
C2_S1
10 -
(0)
7
4
/
1
/
2
5
9
NAA40_HUMAN
17
100%
0.43
PF00583
C2_S1
20 -
(10)
2
4
/ - / -
2
10
KSYK_HUMAN
21
100%
0.45
PF00017
C2_S1
21 -
(4)
20
3
/
16
/
2
18
11
ARL2_HUMAN
31
100%
0.54
PF00025
C2_S1
21 -
(0)
9
3
/
11
/
2
3
12
DNPH1_HUMAN
20
100%
0.55
PF05014
C2_S1
12 -
(0)
10
3
/
6
/
2
7
13
DECR2_HUMAN
20
100%
0.47
-
C3_S1
24 -
(22)
5
2
/
4
/
3
3
14
HTAI2_HUMAN
18
100%
0.54
PF13460
C3_S1
26 -
(14)
1
2
/ - /
1
1
15
BDH2_HUMAN
20
100%
0.52
-
C4_S1
15 -
(12)
1
2
/ - / -
1
16
KIFC1_HUMAN
25
99%
0.28
PF00225
C3_S1
21 -
(0)
4
- /
18
/
3
0
17
DCK_HUMAN
21
100%
0.72
PF01712
C5_S1
42 -
(40)
11
- /
16
/
5
3
18
MTAP_HUMAN
20
100%
0.60
PF01048
C4_S1
18 -
(5)
16
- /
14
/
4
14
19
PERM_HUMAN
23
100%
0.57
PF03098
C3_S1
23 -
(0)
2
- /
13
/
3
1
20
JAK3_HUMAN
22
100%
0.14
PF07714
C1_S1
22 -
(0)
20
- /
12
/
9
18
21
MYH9_HUMAN
28
85%
0.19
PF01576
C2_S1
15 -
(0)
4
- /
11
/
2
3
22
DHX36_HUMAN
26
95%
0.41
PF07717
C3_S1
9 -
(0)
2
- /
8
/ -
1
23
TKT_HUMAN
20
100%
0.55
PF00456
C3_S1
14 -
(0)
5
- /
8
/ -
2
24
DHX9_HUMAN
26
97%
0.38
PF07717
C2_S1
9 -
(0)
2
- /
8
/ -
1
25
DHX30_HUMAN
26
42%
0.32
PF07717
C2_S1
10 -
(0)
2
- /
8
/ -
1
26
HINT2_HUMAN
21
100%
0.46
PF01230
C4_S1
21 -
(0)
15
- /
7
/
8
8
27
PANK4_HUMAN
20
38%
0.17
PF03630
C1_S1
21 -
(12)
10
- /
7
/
2
4
28
EHD4_HUMAN
12
97%
0.51
PF16880
C3_S1
10 -
(0)
4
- /
7
/ -
3
29
SYNM_HUMAN
20
35%
0.45
PF01336
C4_S1
12 -
(9)
7
- /
7
/ -
3
30
ADT2_HUMAN
15
90%
0.19
PF00153
C8_S1
28 -
(0)
2
- /
4
/
7
1
31
UBP14_HUMAN
17
100%
0.31
PF00443
C5_S1
8 -
(0)
6
- /
4
/
2
0
32
LAT1_HUMAN
14
100%
0.37
PF13520
C1_S1
17 -
(0)
2
- /
3
/ -
1
33
PRS7_HUMAN
23
100%
0.36
PF00004
C1_S1
3 -
(3)
3
- /
2
/
1
2
34
AFG2H_HUMAN
21
51%
0.37
PF09336
C2_S1
3 -
(3)
2
- /
2
/
1
1
35
HS2ST_HUMAN
18
96%
0.43
PF00685
C3_S1
15 -
(12)
2
- /
2
/
1
1
36
PRS10_HUMAN
23
100%
0.53
PF16450
C2_S1
3 -
(3)
3
- /
2
/
1
2
37
PRS6B_HUMAN
22
100%
0.46
PF16450
C2_S1
2 -
(2)
3
- /
2
/ -
2
38
THIK_HUMAN
22
100%
0.49
PF00108
C4_S1
7 -
(2)
5
- /
2
/ -
1
39
PI42A_HUMAN
20
98%
0.42
PF01504
C5_S1
14 -
(14)
8
- /
1
/
13
5
40
PGAM1_HUMAN
29
100%
0.62
PF00300
C1_S1
18 -
(14)
13
- /
1
/
13
4
41
NNRE_HUMAN
18
91%
0.53
PF03853
C2_S1
9 -
(4)
5
- /
1
/
3
2
42
PRS4_HUMAN
22
100%
0.42
PF16450
C1_S1
2 -
(2)
3
- /
1
/
1
2
43
PRS6A_HUMAN
21
100%
0.52
PF16450
C2_S1
1 -
(1)
2
- /
1
/ -
1
44
PRS8_HUMAN
21
100%
0.55
PF16450
C3_S1
1 -
(1)
2
- /
1
/ -
1
45
PNPH_HUMAN
28
100%
0.83
PF01048
C4_S1
24 -
(9)
20
- / - /
19
9
46
ENOB_HUMAN
30
99%
0.59
PF03952
C4_S1
20 -
(14)
11
- / - /
18
7
47
ENOG_HUMAN
27
100%
0.61
PF03952
C3_S1
18 -
(13)
11
- / - /
17
7
48
GSTP1_HUMAN
23
100%
0.77
PF02798
C1_S1
21 -
(0)
2
- / - /
11
1
49
PSA_HUMAN
21
34%
0.42
PF01433
C4_S1
9 -
(0)
9
- / - /
9
3
50
TPIS_HUMAN
29
100%
0.70
PF00121
C2_S1
12 -
(7)
11
- / - /
9
6
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