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	PNPH_HUMAN	28	100%	0.83	PF01048	C4_S1	24 - (9)	20	- / - / 19	9
2	GSTP1_HUMAN	23	100%	0.77	PF02798	C1_S1	21 - (0)	2	- / - / 11	1
3	MAOM_HUMAN	28	100%	0.75	PF03949	C7_S1	10 - (10)	5	4 / 2 / -	2
4	DCK_HUMAN	21	100%	0.72	PF01712	C5_S1	42 - (40)	11	- / 16 / 5	3
5	TPIS_HUMAN	29	100%	0.70	PF00121	C2_S1	12 - (7)	11	- / - / 9	6
6	CATG_HUMAN	25	100%	0.67	PF00089	C2_S1	10 - (0)	7	4 / 1 / 2	5
7	RLA2_HUMAN	9	100%	0.66	PF06227	C6_S1	1 - (0)	?	- / - / -	0
8	RFA3_HUMAN	13	100%	0.66	PF08661	C5_S1	3 - (0)	3	- / - / 1	1
9	RD23A_HUMAN	20	100%	0.66	PF09280	C1_S1	1 - (0)	?	- / - / -	0
10	MANF_HUMAN	16	100%	0.63	PF10208	C6_S1	0 - (0)	?	- / - / -	0
11	PSME1_HUMAN	9	99%	0.62	PF02252	C4_S1	1 - (0)	?	- / - / -	0
12	PGAM1_HUMAN	29	100%	0.62	PF00300	C1_S1	18 - (14)	13	- / 1 / 13	4
13	ENOG_HUMAN	27	100%	0.61	PF03952	C3_S1	18 - (13)	11	- / - / 17	7
14	UBB_HUMAN	20	100%	0.61	PF00240	C2_S1	1 - (0)	1	- / - / 1	1
15	PSD11_HUMAN	20	100%	0.61	PF18055	C3_S1	3 - (0)	1	- / - / 3	0
16	MTAP_HUMAN	20	100%	0.60	PF01048	C4_S1	18 - (5)	16	- / 14 / 4	14
17	FRIL_HUMAN	20	100%	0.60	PF00210	C3_S1	8 - (0)	4	- / - / 5	0
18	RS6_HUMAN	18	100%	0.60	PF01092	C1_S1	0 - (0)	?	- / - / -	0
19	ENOB_HUMAN	30	99%	0.59	PF03952	C4_S1	20 - (14)	11	- / - / 18	7
20	TPPC4_HUMAN	14	100%	0.59	PF04099	C3_S1	1 - (0)	?	- / - / -	0
21	VATF_HUMAN	11	54%	0.59	PF01990	C3_S1	5 - (0)	3	- / - / -	0
22	PSA2_HUMAN	7	100%	0.59	PF10584	C4_S1	0 - (0)	?	- / - / -	0
23	PSME2_HUMAN	8	94%	0.58	PF02252	C6_S1	0 - (0)	?	- / - / -	0
24	PSMD6_HUMAN	20	100%	0.58	PF10602	C2_S1	0 - (0)	?	- / - / -	0
25	PSA4_HUMAN	6	100%	0.57	PF10584	C1_S1	0 - (0)	?	- / - / -	0
26	PSB3_HUMAN	3	100%	0.57	PF00227	C5_S1	0 - (0)	?	- / - / -	0
27	DLDH_HUMAN	31	100%	0.57	PF02852	C4_S1	22 - (22)	2	20 / - / -	1
28	PERM_HUMAN	23	100%	0.57	PF03098	C3_S1	23 - (0)	2	- / 13 / 3	1
29	CSK_HUMAN	25	100%	0.56	PF00018	C1_S1	23 - (4)	20	7 / 7 / 7	10
30	PSME3_HUMAN	8	47%	0.56	PF02252	C8_S1	0 - (0)	?	- / - / -	0
31	ADRM1_HUMAN	18	100%	0.56	PF16550	C1_S1	2 - (0)	1	- / - / -	0
32	PSA5_HUMAN	3	100%	0.56	PF10584	C6_S1	0 - (0)	?	- / - / -	0
33	TKT_HUMAN	20	100%	0.55	PF00456	C3_S1	14 - (0)	5	- / 8 / -	2
34	PRS8_HUMAN	21	100%	0.55	PF16450	C3_S1	1 - (1)	2	- / 1 / -	1
35	PDCD6_HUMAN	20	100%	0.55	PF13499	C1_S1	7 - (0)	3	- / - / 1	1
36	DNPH1_HUMAN	20	100%	0.55	PF05014	C2_S1	12 - (0)	10	3 / 6 / 2	7
37	HTAI2_HUMAN	18	100%	0.54	PF13460	C3_S1	26 - (14)	1	2 / - / 1	1
38	ETHE1_HUMAN	15	98%	0.54	PF00753	C2_S1	4 - (4)	3	- / - / 1	0
39	ARL2_HUMAN	31	100%	0.54	PF00025	C2_S1	21 - (0)	9	3 / 11 / 2	3
40	PDC10_HUMAN	11	100%	0.53	PF08913	C1_S1	1 - (0)	?	- / - / -	0
41	PSA3_HUMAN	3	100%	0.53	PF10584	C1_S1	0 - (0)	?	- / - / -	0
42	PRS10_HUMAN	23	100%	0.53	PF16450	C2_S1	3 - (3)	3	- / 2 / 1	2
43	NNRE_HUMAN	18	91%	0.53	PF03853	C2_S1	9 - (4)	5	- / 1 / 3	2
44	BDH2_HUMAN	20	100%	0.52	-	C4_S1	15 - (12)	1	2 / - / -	1
45	PRS6A_HUMAN	21	100%	0.52	PF16450	C2_S1	1 - (1)	2	- / 1 / -	1
46	PSB2_HUMAN	5	100%	0.51	PF00227	C1_S1	0 - (0)	?	- / - / -	0
47	PSD13_HUMAN	20	100%	0.51	PF01399	C1_S1	0 - (0)	?	- / - / -	0
48	RS3_HUMAN	16	100%	0.51	PF00189	C3_S1	0 - (0)	?	- / - / -	0
49	PSA7_HUMAN	5	100%	0.51	PF10584	C1_S1	0 - (0)	?	- / - / -	0
50	EHD4_HUMAN	12	97%	0.51	PF16880	C3_S1	10 - (0)	4	- / 7 / -	3

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