Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: GSP_A_3(2Q1Y) / Model_75(2Q1Y/A) = [7.9]	Download	1104.93	13.00	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR
Complex: GDP_A_2(4M8I) / Model_78(4M8I/A) = [7.4]	Download	1086.89	7.77	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR
Complex: G2P_A_3(1W5F) / Model_56(1W5F/A) = [6.4]	Download	1160.82	15.78	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR
Complex: GTP_B_5(3WGM) / Model_33(3WGM/B) = [6.1]	Download	1412.63	10.52	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR
Complex: CIT_A_2(2VXY) / Model_74(2VXY/A) = [3.4]	Download	669.48	2.67	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR
Consensus [pKd Mean = 6.24]	-	1086 (s=239)	9 (s=4)	MTFSFDTAAAQGAVIKVIGVGGGGGNAINRMVDEGVTGVEFIAANTDVQALSSTKAETVIQLGPKLTRGLGAGGQPEVGRKAAEESEETLTEAISGADMVFITAGMGGGSGTGAAPVIARIAKDLGALTVGVVTRPFGFEGSKRGQFAVEGINQLREHVDTLLIISNNNLLEIVDKKTPLLEALSEADNVLRQGVQGITDLITNPGLINLDFADVKTVMANKGNALMGIGIGSGEERVVEAARKAIYSPLLETTIDGAEDVIVNVTGGLDLTLIEAEEASQIVNQAAGQGVNIWLGTSIDESMRDEIRVTVVATGVRQDRVEKVVAPQARSATNYRETVKPAHSHGFDRHFDMAETVELPKQNPRRLEPTQASAFGDWDLRRESIVRTTDSVVSPVERFEAPISQDEDELDTPPFFKNR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	20	CG1	13	5	2[P], 10[O], 1[C],
VAL	20	CG2	4	5	3[O], 1[P],
ASN	26	OD1	30	5	9[N], 12[C], 8[O], 1[P],
ASN	26	CG	40	5	14[N], 2[P], 9[O], 15[C],
ASN	26	ND2	48	5	15[N], 18[C], 12[O], 3[P],
ARG	30	CG	4	5	1[C], 2[O], 1[N],
ARG	30	NE	15	5	6[N], 2[O], 7[C],
ARG	30	CD	10	5	4[C], 2[O], 4[N],
ARG	30	CZ	20	5	9[N], 2[O], 9[C],
ASN	45	ND2	49	5	1[S], 11[P], 31[O], 6[C],
ASN	45	CG	48	5	11[P], 6[C], 30[O], 1[S],
ASN	45	OD1	56	5	37[O], 7[C], 11[P], 1[S],
THR	46	CG2	24	5	4[P], 19[O], 1[C],
THR	46	OG1	43	5	1[S], 7[P], 29[O], 6[C],
ASP	47	CG	21	5	3[P], 5[C], 12[O], 1[S],
ASP	47	OD2	31	5	20[O], 6[C], 4[P], 1[S],
ASP	47	OD1	8	5	6[O], 2[C],
THR	67	CG2	7	5	6[O], 1[P],
THR	67	OG1	2	5	2[O],
GLN	75	CD	2	5	2[O],
GLN	75	NE2	1	5	1[O],
GLN	75	CG	5	5	5[O],
PRO	76	CD	6	5	6[O],
PRO	76	CG	7	5	7[O],
VAL	78	CG2	2	5	2[O],
VAL	78	CG1	9	5	7[O], 1[C], 1[P],
THR	103	OG1	2	5	2[N],
MET	106	CE	17	5	6[C], 11[O],
MET	106	SD	3	5	2[O], 1[C],
MET	106	CG	11	5	4[O], 7[C],
SER	110	OG	56	5	1[S], 11[P], 37[O], 7[C],
THR	112	OG1	65	5	11[P], 37[O], 17[C],
THR	112	CG2	5	5	5[O],
THR	134	OG1	83	5	21[O], 40[C], 2[P], 20[N],
THR	134	CG2	55	5	18[N], 27[C], 10[O],
PRO	136	CG	34	5	13[O], 20[C], 1[N],
PRO	136	CD	34	5	2[N], 12[O], 20[C],
PHE	137	CE2	40	5	20[C], 9[O], 11[N],
PHE	137	CE1	44	5	13[N], 23[C], 8[O],
PHE	137	CZ	42	5	14[N], 4[O], 24[C],
PHE	137	CD2	36	5	9[N], 19[C], 8[O],
PHE	137	CG	29	5	7[N], 8[O], 14[C],
PHE	137	CD1	33	5	8[N], 8[O], 17[C],
PHE	139	CD2	1	5	1[O],
PHE	139	CE2	3	5	1[C], 2[O],
PHE	139	CD1	1	5	1[O],
PHE	139	CE1	10	5	5[O], 5[C],
PHE	139	CZ	13	5	7[C], 5[O], 1[N],
GLU	140	OE2	68	5	35[C], 19[O], 2[P], 12[N],
GLU	140	OE1	64	5	2[P], 30[C], 20[O], 12[N],
GLU	140	CG	37	5	4[N], 21[C], 12[O],
GLU	140	CD	57	5	11[N], 30[C], 16[O],
LYS	143	NZ	1	5	1[O],
ARG	144	CZ	99	5	5[N], 1[S], 31[C], 51[O], 11[P],
ARG	144	CG	36	5	16[O], 20[C],
ARG	144	CD	52	5	1[N], 4[P], 23[O], 24[C],
ARG	144	NE	87	5	4[N], 1[S], 31[C], 41[O], 10[P],
ILE	165	CD1	4	5	2[N], 2[C],
ILE	165	CG1	2	5	2[N],
ILE	165	CG2	6	5	2[C], 4[N],
ASN	167	ND2	76	5	16[O], 40[C], 20[N],
ASN	167	OD1	53	5	17[N], 26[C], 10[O],
ASN	167	CG	63	5	32[C], 14[O], 17[N],
LEU	170	CG	8	5	2[C], 6[N],
LEU	170	CD1	19	5	1[O], 9[C], 9[N],
LEU	170	CD2	6	5	2[C], 4[N],
LEU	180	CG	4	5	2[N], 2[C],
LEU	180	CD2	2	5	1[C], 1[N],
LEU	180	CD1	9	5	2[N], 1[O], 6[C],
LEU	181	CD2	9	5	4[O], 3[C], 2[N],
LEU	184	CD1	61	5	29[C], 12[O], 20[N],
LEU	184	CG	58	5	10[O], 28[C], 20[N],
LEU	184	CD2	72	5	20[N], 2[P], 34[C], 16[O],
SER	185	OG	6	5	2[N], 2[C], 2[O],
ASP	188	CG	30	5	14[N], 4[O], 12[C],
ASP	188	OD2	30	5	14[N], 12[C], 4[O],
ASP	188	OD1	40	5	5[O], 19[C], 16[N],
VAL	190	CG1	2	5	1[N], 1[C],
LEU	191	CG	9	5	3[C], 6[N],
LEU	191	CD2	6	5	2[C], 4[N],
LEU	191	CD1	20	5	8[N], 10[C], 2[O],
Total = 81


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.