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]
50	GMDS_HUMAN	21	100%	0.44	PF16363	C1_S1	7 - (7)	3	4 / 2 / -	1
51	GPAM1_HUMAN	0	18%	0.11	PF11577	C5_S1	2 - (0)	?	- / - / -	0
52	GSTP1_HUMAN	23	100%	0.77	PF02798	C1_S1	21 - (0)	2	- / - / 11	1
53	H11_HUMAN	10	85%	0.15	PF00538	C4_S1	0 - (0)	?	- / - / -	0
54	H12_HUMAN	11	89%	0.13	PF00538	C4_S1	0 - (0)	?	- / - / -	0
55	H14_HUMAN	11	89%	0.12	PF00538	C7_S1	0 - (0)	?	- / - / -	0
56	H15_HUMAN	9	91%	0.13	PF00538	C3_S1	0 - (0)	?	- / - / -	0
57	HCLS1_HUMAN	12	73%	0.07	PF14604	C2_S1	3 - (0)	3	- / - / 3	0
58	HINT2_HUMAN	21	100%	0.46	PF01230	C4_S1	21 - (0)	15	- / 7 / 8	8
59	HNRH1_HUMAN	21	100%	0.19	PF08080	C1_S1	1 - (0)	1	- / - / -	0
60	HS2ST_HUMAN	18	96%	0.43	PF00685	C3_S1	15 - (12)	2	- / 2 / 1	1
61	HTAI2_HUMAN	18	100%	0.54	PF13460	C3_S1	26 - (14)	1	2 / - / 1	1
62	IDE_HUMAN	20	99%	0.48	PF16187	C2_S1	0 - (0)	?	- / - / -	0
63	IDI1_HUMAN	12	100%	0.44	PF00293	C2_S1	15 - (14)	5	- / - / 7	3
64	IF2B2_HUMAN	20	100%	0.17	PF00076	C1_S1	3 - (0)	2	- / - / 2	0
65	ITAM_HUMAN	20	100%	0.45	PF00092	C2_S1	0 - (0)	?	- / - / -	0
66	JAK3_HUMAN	22	100%	0.14	PF07714	C1_S1	22 - (0)	20	- / 12 / 9	18
67	KIFC1_HUMAN	25	99%	0.28	PF00225	C3_S1	21 - (0)	4	- / 18 / 3	0
68	KIN17_HUMAN	8	100%	0.16	PF11942	C4_S1	1 - (0)	?	- / - / -	0
69	KSYK_HUMAN	21	100%	0.45	PF00017	C2_S1	21 - (4)	20	3 / 16 / 2	18
70	LAT1_HUMAN	14	100%	0.37	PF13520	C1_S1	17 - (0)	2	- / 3 / -	1
71	LIN7C_HUMAN	20	91%	0.30	PF00018	C1_S1	1 - (0)	?	- / - / -	0
72	LMNA_HUMAN	16	100%	0.11	PF00932	C2_S1	3 - (0)	1	- / - / -	0
73	MANF_HUMAN	16	100%	0.63	PF10208	C6_S1	0 - (0)	?	- / - / -	0
74	MAOM_HUMAN	28	100%	0.75	PF03949	C7_S1	10 - (10)	5	4 / 2 / -	2
75	MDC1_HUMAN	16	100%	0.06	PF16770	C1_S1	2 - (0)	1	- / - / -	0
76	MTAP_HUMAN	20	100%	0.60	PF01048	C4_S1	18 - (5)	16	- / 14 / 4	14
77	MYH9_HUMAN	28	85%	0.19	PF01576	C2_S1	15 - (0)	4	- / 11 / 2	3
78	MYOME_HUMAN	4	33%	0.07	PF01576	C4_S1	1 - (0)	?	- / - / -	0
79	NAA40_HUMAN	17	100%	0.43	PF00583	C2_S1	20 - (10)	2	4 / - / -	2
80	NAKD2_HUMAN	13	25%	0.18	PF01513	C5_S1	6 - (5)	?	- / - / -	0
81	NDUF4_HUMAN	0	35%	0.19	PF09107	C5_S1	0 - (0)	?	- / - / -	0
82	NIT2_HUMAN	21	89%	0.49	PF00795	C6_S1	1 - (0)	1	- / - / 1	1
83	NNRE_HUMAN	18	91%	0.53	PF03853	C2_S1	9 - (4)	5	- / 1 / 3	2
84	NPS3A_HUMAN	16	32%	0.24	-	C3_S1	2 - (0)	?	- / - / -	0
85	NUDT4_HUMAN	17	100%	0.45	PF00293	C1_S1	12 - (3)	4	- / - / 5	2
86	P20D2_HUMAN	17	36%	0.43	PF01546	C7_S1	10 - (0)	?	- / - / -	0
87	PAAF1_HUMAN	20	30%	0.41	PF00400	C4_S1	2 - (0)	?	- / - / -	0
88	PANK4_HUMAN	20	38%	0.17	PF03630	C1_S1	21 - (12)	10	- / 7 / 2	4
89	PDC10_HUMAN	11	100%	0.53	PF08913	C1_S1	1 - (0)	?	- / - / -	0
90	PDCD6_HUMAN	20	100%	0.55	PF13499	C1_S1	7 - (0)	3	- / - / 1	1
91	PERM_HUMAN	23	100%	0.57	PF03098	C3_S1	23 - (0)	2	- / 13 / 3	1
92	PGAM1_HUMAN	29	100%	0.62	PF00300	C1_S1	18 - (14)	13	- / 1 / 13	4
93	PI42A_HUMAN	20	98%	0.42	PF01504	C5_S1	14 - (14)	8	- / 1 / 13	5
94	PIP30_HUMAN	0	31%	0.29	PF10018	C2_S1	0 - (0)	?	- / - / -	0
95	PITH1_HUMAN	8	33%	0.27	PF03256	C8_S1	0 - (0)	?	- / - / -	0
96	PLAK_HUMAN	23	100%	0.42	PF00514	C2_S1	43 - (0)	3	- / - / 6	0
97	PLOD1_HUMAN	15	59%	0.50	PF03171	C5_S1	3 - (2)	?	- / - / -	0
98	PMGT2_HUMAN	0	33%	0.07	PF09067	C5_S1	0 - (0)	?	- / - / -	0
99	PNPH_HUMAN	28	100%	0.83	PF01048	C4_S1	24 - (9)	20	- / - / 19	9
100	POMP_HUMAN	0	26%	0.17	PF02774	C5_S1	0 - (0)	?	- / - / -	0

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