Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: FK5_A_3(1Q6I) / Model_114(1Q6I/A) = [6.5]	Download	1160.21	40.86	MENDMKKISLVIAASTMSLSVFAAAPITNKSPAKDQFSYSYGYLMGRNNTDALTDLNLDIFYQGLQEGAQNKTARLTDEEMAKAINDYKKTLEAKQLVEFQKQGQQNAQAGAAFLAENTKKSGVITTKSGLQYQVLKEGTGKTPKATSRVKVNYEGRLLDGTVFDSSIARNHPVDFQLNQVIAGWTKGLQTMKEGGKTRFFIPAKLAYGEVGAGDSIGPNSTLIFDIELLQVLPK
Complex: SB1_D_4(1FKI) / Model_60(1FKI/A) = [5.9]	Download	1006.61	34.11	MENDMKKISLVIAASTMSLSVFAAAPITNKSPAKDQFSYSYGYLMGRNNTDALTDLNLDIFYQGLQEGAQNKTARLTDEEMAKAINDYKKTLEAKQLVEFQKQGQQNAQAGAAFLAENTKKSGVITTKSGLQYQVLKEGTGKTPKATSRVKVNYEGRLLDGTVFDSSIARNHPVDFQLNQVIAGWTKGLQTMKEGGKTRFFIPAKLAYGEVGAGDSIGPNSTLIFDIELLQVLPK
Complex: 854_A_3(4FN2) / Model_18(4FN2/A) = [5.3]	Download	635.71	42.65	MENDMKKISLVIAASTMSLSVFAAAPITNKSPAKDQFSYSYGYLMGRNNTDALTDLNLDIFYQGLQEGAQNKTARLTDEEMAKAINDYKKTLEAKQLVEFQKQGQQNAQAGAAFLAENTKKSGVITTKSGLQYQVLKEGTGKTPKATSRVKVNYEGRLLDGTVFDSSIARNHPVDFQLNQVIAGWTKGLQTMKEGGKTRFFIPAKLAYGEVGAGDSIGPNSTLIFDIELLQVLPK
Complex: 4GI_A_3(4GIV) / Model_20(4GIV/A) = [4.3]	Download	995.77	39.72	MENDMKKISLVIAASTMSLSVFAAAPITNKSPAKDQFSYSYGYLMGRNNTDALTDLNLDIFYQGLQEGAQNKTARLTDEEMAKAINDYKKTLEAKQLVEFQKQGQQNAQAGAAFLAENTKKSGVITTKSGLQYQVLKEGTGKTPKATSRVKVNYEGRLLDGTVFDSSIARNHPVDFQLNQVIAGWTKGLQTMKEGGKTRFFIPAKLAYGEVGAGDSIGPNSTLIFDIELLQVLPK
Consensus [pKd Mean = 5.50]	-	949 (s=192)	39 (s=3)	MENDMKKISLVIAASTMSLSVFAAAPITNKSPAKDQFSYSYGYLMGRNNTDALTDLNLDIFYQGLQEGAQNKTARLTDEEMAKAINDYKKTLEAKQLVEFQKQGQQNAQAGAAFLAENTKKSGVITTKSGLQYQVLKEGTGKTPKATSRVKVNYEGRLLDGTVFDSSIARNHPVDFQLNQVIAGWTKGLQTMKEGGKTRFFIPAKLAYGEVGAGDSIGPNSTLIFDIELLQVLPK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	152	CG2	1	4	1[C],
TYR	154	CD2	24	4	3[N], 16[C], 1[S], 4[O],
TYR	154	CE2	39	4	9[O], 1[S], 25[C], 4[N],
TYR	154	CD1	18	4	4[O], 1[S], 1[N], 12[C],
TYR	154	CE1	31	4	6[O], 4[N], 19[C], 2[S],
TYR	154	CB	2	4	2[C],
TYR	154	CZ	44	4	9[O], 29[C], 4[N], 2[S],
TYR	154	CG	13	4	3[O], 10[C],
GLY	156	N	2	4	2[O],
GLY	156	CA	3	4	3[O],
PHE	164	CE2	4	4	3[O], 1[C],
PHE	164	CZ	23	4	12[C], 2[S], 9[O],
PHE	164	CD2	3	4	3[C],
PHE	164	CA	4	4	4[C],
PHE	164	CD1	33	4	9[O], 22[C], 2[S],
PHE	164	CG	17	4	6[O], 11[C],
PHE	164	CB	10	4	9[C], 1[O],
PHE	164	C	12	4	8[C], 4[O],
PHE	164	CE1	35	4	9[O], 21[C], 3[N], 2[S],
PHE	164	O	16	4	12[C], 4[O],
ASP	165	CB	39	4	25[C], 2[N], 2[S], 10[O],
ASP	165	CA	15	4	7[O], 8[C],
ASP	165	C	5	4	5[O],
ASP	165	OD1	31	4	9[O], 2[S], 20[C],
ASP	165	OD2	59	4	4[N], 42[C], 2[S], 11[O],
ASP	165	CG	46	4	31[C], 2[S], 2[N], 11[O],
ASP	165	N	10	4	5[O], 5[C],
ASP	165	O	4	4	4[O],
SER	166	N	3	4	3[O],
ARG	170	CZ	10	4	7[C], 3[O],
ARG	170	NE	7	4	6[C], 1[O],
ARG	170	CD	2	4	2[C],
VAL	174	CB	7	4	7[C],
VAL	174	CG1	14	4	13[C], 1[O],
VAL	174	CG2	9	4	9[C],
ASP	175	O	1	4	1[C],
PHE	176	CE2	5	4	5[C],
PHE	176	CE1	1	4	1[C],
PHE	176	CG	3	4	2[C], 1[O],
PHE	176	CZ	3	4	3[C],
PHE	176	CB	3	4	2[C], 1[O],
PHE	176	CD2	3	4	3[C],
PHE	176	CD1	3	4	3[C],
GLN	180	C	26	4	7[O], 19[C],
GLN	180	CB	3	4	1[O], 2[C],
GLN	180	CA	2	4	1[O], 1[C],
GLN	180	CG	1	4	1[O],
GLN	180	O	35	4	26[C], 9[O],
VAL	181	CB	40	4	9[O], 31[C],
VAL	181	O	9	4	4[C], 5[O],
VAL	181	N	24	4	17[C], 7[O],
VAL	181	CG1	41	4	8[O], 33[C],
VAL	181	C	33	4	24[C], 9[O],
VAL	181	CG2	16	4	12[C], 4[O],
VAL	181	CA	41	4	9[O], 32[C],
ILE	182	CG2	40	4	2[N], 25[C], 13[O],
ILE	182	CD1	30	4	17[C], 4[N], 1[S], 8[O],
ILE	182	O	4	4	3[O], 1[C],
ILE	182	C	3	4	3[O],
ILE	182	N	34	4	9[O], 25[C],
ILE	182	CB	23	4	15[C], 8[O],
ILE	182	CA	21	4	6[O], 15[C],
ILE	182	CG1	31	4	12[O], 2[N], 17[C],
TRP	185	CE3	17	4	1[O], 16[C],
TRP	185	CD2	25	4	2[N], 20[C], 3[O],
TRP	185	CB	13	4	10[C], 3[O],
TRP	185	CZ2	28	4	3[O], 4[N], 1[S], 20[C],
TRP	185	CD1	22	4	4[O], 16[C], 2[N],
TRP	185	CG	23	4	18[C], 1[N], 4[O],
TRP	185	CE2	31	4	23[C], 4[N], 4[O],
TRP	185	CZ3	17	4	16[C], 1[O],
TRP	185	CA	1	4	1[C],
TRP	185	NE1	27	4	3[N], 20[C], 4[O],
ALA	207	C	2	4	1[C], 1[O],
ALA	207	O	3	4	1[O], 2[C],
TYR	208	CB	1	4	1[C],
TYR	208	C	1	4	1[C],
TYR	208	CZ	63	4	4[N], 43[C], 2[S], 14[O],
TYR	208	CA	1	4	1[C],
TYR	208	CD2	17	4	12[C], 1[S], 4[O],
TYR	208	CG	7	4	3[O], 4[C],
TYR	208	CE1	43	4	30[C], 1[N], 12[O],
TYR	208	CE2	49	4	31[C], 4[N], 2[S], 12[O],
TYR	208	N	1	4	1[C],
TYR	208	CD1	12	4	9[C], 3[O],
ALA	213	CB	16	4	16[C],
ALA	213	O	5	4	5[C],
ALA	213	CA	5	4	5[C],
ALA	213	C	6	4	6[C],
ALA	213	N	2	4	2[C],
GLY	214	O	3	4	3[C],
GLY	214	N	6	4	6[C],
GLY	214	C	3	4	3[C],
GLY	214	CA	6	4	6[C],
ASP	215	O	2	4	2[C],
ASP	215	N	2	4	2[C],
SER	216	C	1	4	1[C],
SER	216	N	2	4	2[C],
SER	216	CB	7	4	7[C],
SER	216	CA	2	4	2[C],
SER	216	OG	14	4	1[O], 13[C],
ILE	217	N	2	4	2[C],
ILE	217	CG2	2	4	2[C],
ILE	217	CB	5	4	5[C],
ILE	217	CD1	31	4	6[O], 23[C], 2[S],
ILE	217	CA	1	4	1[C],
ILE	217	CG1	14	4	2[O], 12[C],
LEU	223	CD2	1	4	1[O],
LEU	223	CD1	5	4	3[O], 2[C],
LEU	223	CG	1	4	1[O],
PHE	225	CG	4	4	2[C], 2[O],
PHE	225	CZ	44	4	4[N], 30[C], 2[S], 8[O],
PHE	225	CD1	15	4	1[S], 1[N], 7[C], 6[O],
PHE	225	CD2	16	4	1[S], 8[C], 2[N], 5[O],
PHE	225	CE2	32	4	2[S], 19[C], 3[N], 8[O],
PHE	225	CE1	33	4	8[O], 4[N], 19[C], 2[S],
Total = 116


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