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	BDH2_HUMAN	20	100%	0.52	-	C4_S1	15 - (12)	1	2 / - / -	1
2	DECR2_HUMAN	20	100%	0.47	-	C3_S1	24 - (22)	5	2 / 4 / 3	3
3	NPS3A_HUMAN	16	32%	0.24	-	C3_S1	2 - (0)	?	- / - / -	0
4	PRS7_HUMAN	23	100%	0.36	PF00004	C1_S1	3 - (3)	3	- / 2 / 1	2
5	KSYK_HUMAN	21	100%	0.45	PF00017	C2_S1	21 - (4)	20	3 / 16 / 2	18
6	CSK_HUMAN	25	100%	0.56	PF00018	C1_S1	23 - (4)	20	7 / 7 / 7	10
7	LIN7C_HUMAN	20	91%	0.30	PF00018	C1_S1	1 - (0)	?	- / - / -	0
8	ARL2_HUMAN	31	100%	0.54	PF00025	C2_S1	21 - (0)	9	3 / 11 / 2	3
9	RBMX_HUMAN	14	100%	0.20	PF00076	C2_S1	1 - (0)	?	- / - / -	0
10	ROA1_HUMAN	20	100%	0.43	PF00076	C5_S1	0 - (0)	?	- / - / -	0
11	ROA3_HUMAN	20	88%	0.32	PF00076	C5_S1	0 - (0)	?	- / - / -	0
12	IF2B2_HUMAN	20	100%	0.17	PF00076	C1_S1	3 - (0)	2	- / - / 2	0
13	SERPH_HUMAN	20	99%	0.50	PF00079	C5_S1	0 - (0)	?	- / - / -	0
14	TXNL1_HUMAN	18	99%	0.19	PF00085	C3_S1	0 - (0)	?	- / - / -	0
15	CATG_HUMAN	25	100%	0.67	PF00089	C2_S1	10 - (0)	7	4 / 1 / 2	5
16	ITAM_HUMAN	20	100%	0.45	PF00092	C2_S1	0 - (0)	?	- / - / -	0
17	THIK_HUMAN	22	100%	0.49	PF00108	C4_S1	7 - (2)	5	- / 2 / -	1
18	TPIS_HUMAN	29	100%	0.70	PF00121	C2_S1	12 - (7)	11	- / - / 9	6
19	ADT2_HUMAN	15	90%	0.19	PF00153	C8_S1	28 - (0)	2	- / 4 / 7	1
20	S2535_HUMAN	9	27%	0.20	PF00153	C3_S1	23 - (0)	?	- / - / -	0
21	RS3_HUMAN	16	100%	0.51	PF00189	C3_S1	0 - (0)	?	- / - / -	0
22	FRIL_HUMAN	20	100%	0.60	PF00210	C3_S1	8 - (0)	4	- / - / 5	0
23	KIFC1_HUMAN	25	99%	0.28	PF00225	C3_S1	21 - (0)	4	- / 18 / 3	0
24	PSB8_HUMAN	20	100%	?	PF00227	C-_S1	0 - (0)	?	- / - / -	0
25	PSB3_HUMAN	3	100%	0.57	PF00227	C5_S1	0 - (0)	?	- / - / -	0
26	PSB7_HUMAN	3	100%	0.37	PF00227	C4_S1	0 - (0)	?	- / - / -	0
27	PSB5_HUMAN	5	100%	0.35	PF00227	C4_S1	0 - (0)	?	- / - / -	0
28	PSB10_HUMAN	5	58%	0.40	PF00227	C4_S1	0 - (0)	?	- / - / -	0
29	PSB2_HUMAN	5	100%	0.51	PF00227	C1_S1	0 - (0)	?	- / - / -	0
30	PSB6_HUMAN	9	100%	0.43	PF00227	C3_S1	0 - (0)	?	- / - / -	0
31	PSB4_HUMAN	8	100%	0.40	PF00227	C7_S1	0 - (0)	?	- / - / -	0
32	UBQL2_HUMAN	15	100%	0.12	PF00240	C3_S1	1 - (0)	?	- / - / -	0
33	UBCP1_HUMAN	10	100%	0.45	PF00240	C1_S1	3 - (0)	?	- / - / -	0
34	UBQL1_HUMAN	17	97%	0.12	PF00240	C1_S1	1 - (0)	?	- / - / -	0
35	UBQL4_HUMAN	16	100%	0.09	PF00240	C2_S1	1 - (0)	?	- / - / -	0
36	RL40_HUMAN	20	100%	0.44	PF00240	C4_S1	1 - (0)	0	- / - / -	0
37	UBB_HUMAN	20	100%	0.61	PF00240	C2_S1	1 - (0)	1	- / - / 1	1
38	NUDT4_HUMAN	17	100%	0.45	PF00293	C1_S1	12 - (3)	4	- / - / 5	2
39	IDI1_HUMAN	12	100%	0.44	PF00293	C2_S1	15 - (14)	5	- / - / 7	3
40	PGAM1_HUMAN	29	100%	0.62	PF00300	C1_S1	18 - (14)	13	- / 1 / 13	4
41	ECHD1_HUMAN	20	27%	0.36	PF00378	C4_S1	3 - (1)	?	- / - / -	0
42	UBE3C_HUMAN	20	33%	0.15	PF00397	C1_S1	2 - (0)	?	- / - / -	0
43	WDR92_HUMAN	14	22%	0.33	PF00400	C1_S1	0 - (0)	?	- / - / -	0
44	UTP18_HUMAN	20	28%	0.31	PF00400	C1_S1	0 - (0)	?	- / - / -	0
45	PAAF1_HUMAN	20	30%	0.41	PF00400	C4_S1	2 - (0)	?	- / - / -	0
46	RBBP7_HUMAN	20	99%	0.50	PF00400	C3_S1	3 - (0)	3	- / - / -	0
47	RBBP4_HUMAN	21	100%	0.50	PF00400	C3_S1	3 - (0)	3	- / - / -	0
48	UBP14_HUMAN	17	100%	0.31	PF00443	C5_S1	8 - (0)	6	- / 4 / 2	0
49	TKT_HUMAN	20	100%	0.55	PF00456	C3_S1	14 - (0)	5	- / 8 / -	2
50	STK19_HUMAN	0	42%	0.06	PF00475	C3_S1	8 - (0)	?	- / - / -	0

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