Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 5VT_A_3(5FAH) / Model_10(5FAH/A) = [7.5]	Download	1152.27	26.20	MRAPHLHLSAASGARALAKLLPLLMAQLWAAEAALLPQNDTRLDPEAYGSPCARGSQPWQVSLFNGLSFHCAGVLVDQSWVLTAAHCGNKPLWARVGDDHLLLLQGEQLRRTTRSVVHPKYHQGSGPILPRRTDEHDLMLLKLARPVVLGPRVRALQLPYRCAQPGDQCQVAGWGTTAARRVKYNKGLTCSSITILSPKECEVFYPGVVTNNMICAGLDRGQDPCQSDSGGPLVCDETLQGILSWGVYPCGSAQHPAVYTQICKYMSWINKVIRSN
Consensus [pKd Mean = 7.50]	-	1152 (s=0)	26 (s=0)	MRAPHLHLSAASGARALAKLLPLLMAQLWAAEAALLPQNDTRLDPEAYGSPCARGSQPWQVSLFNGLSFHCAGVLVDQSWVLTAAHCGNKPLWARVGDDHLLLLQGEQLRRTTRSVVHPKYHQGSGPILPRRTDEHDLMLLKLARPVVLGPRVRALQLPYRCAQPGDQCQVAGWGTTAARRVKYNKGLTCSSITILSPKECEVFYPGVVTNNMICAGLDRGQDPCQSDSGGPLVCDETLQGILSWGVYPCGSAQHPAVYTQICKYMSWINKVIRSN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	68	OG	11	1	9[C], 1[O], 1[N],
PHE	69	CE1	5	1	1[N], 3[C], 1[O],
PHE	69	CD1	2	1	1[N], 1[C],
PHE	69	CZ	10	1	2[N], 6[C], 2[O],
PHE	69	CE2	12	1	2[N], 2[O], 8[C],
PHE	69	CG	9	1	7[C], 1[O], 1[N],
PHE	69	CD2	14	1	10[C], 2[O], 2[N],
HIS	70	CD2	14	1	2[N], 10[C], 2[O],
HIS	70	CG	14	1	2[O], 10[C], 2[N],
HIS	70	CE1	15	1	2[N], 1[O], 12[C],
HIS	70	ND1	15	1	2[N], 12[C], 1[O],
HIS	70	NE2	13	1	2[N], 10[C], 1[O],
CYS	71	SG	14	1	3[N], 9[C], 2[O],
THR	83	OG1	1	1	1[C],
HIS	86	CG	13	1	9[C], 2[O], 2[N],
HIS	86	CD2	11	1	2[N], 2[O], 7[C],
HIS	86	NE2	12	1	2[N], 2[O], 8[C],
HIS	86	CE1	14	1	2[N], 10[C], 2[O],
HIS	86	ND1	15	1	2[N], 2[O], 11[C],
CYS	87	SG	12	1	3[N], 2[O], 7[C],
ASN	89	OD1	1	1	1[C],
ASN	89	CG	1	1	1[C],
ASN	89	ND2	2	1	2[C],
ASP	137	OD1	2	1	2[C],
ASP	137	OD2	6	1	4[C], 2[N],
ASP	137	CG	2	1	2[C],
VAL	171	CG2	1	1	1[C],
THR	176	CG2	10	1	2[O], 8[C],
VAL	182	CG1	11	1	9[C], 2[O],
VAL	182	CG2	8	1	7[C], 1[O],
TYR	184	CG	10	1	9[C], 1[O],
TYR	184	CD1	11	1	1[N], 1[O], 9[C],
TYR	184	CZ	13	1	1[N], 10[C], 2[O],
TYR	184	CE1	13	1	10[C], 2[O], 1[N],
TYR	184	CD2	11	1	1[N], 9[C], 1[O],
TYR	184	CE2	13	1	2[O], 10[C], 1[N],
ASP	223	CG	7	1	7[C],
ASP	223	OD1	7	1	7[C],
ASP	223	OD2	7	1	7[C],
PRO	224	CG	12	1	1[N], 11[C],
PRO	224	CD	9	1	9[C],
CYS	225	SG	15	1	2[O], 12[C], 1[N],
GLN	226	CG	29	1	3[N], 3[O], 23[C],
GLN	226	OE1	22	1	16[C], 3[O], 3[N],
GLN	226	CD	24	1	3[N], 18[C], 3[O],
GLN	226	NE2	24	1	3[N], 3[O], 18[C],
SER	227	OG	21	1	3[N], 3[O], 15[C],
ASP	228	OD2	13	1	1[N], 1[O], 11[C],
ASP	228	CG	11	1	1[O], 9[C], 1[N],
ASP	228	OD1	4	1	3[C], 1[O],
SER	229	OG	16	1	11[C], 2[O], 3[N],
LEU	243	CD1	9	1	1[O], 7[C], 1[N],
LEU	243	CD2	8	1	8[C],
LEU	243	CG	9	1	1[O], 7[C], 1[N],
SER	244	OG	7	1	6[C], 1[N],
TRP	245	CZ3	6	1	6[C],
TRP	245	NE1	1	1	1[C],
TRP	245	CD2	11	1	11[C],
TRP	245	CE2	3	1	3[C],
TRP	245	CD1	8	1	8[C],
TRP	245	CE3	11	1	11[C],
TRP	245	CG	12	1	11[C], 1[N],
VAL	247	CG1	4	1	4[C],
VAL	247	CG2	4	1	4[C],
TYR	248	CE2	2	1	2[C],
TYR	248	CG	7	1	7[C],
TYR	248	CE1	4	1	4[C],
TYR	248	CD1	7	1	7[C],
TYR	248	CZ	2	1	2[C],
TYR	248	CD2	3	1	3[C],
CYS	250	SG	12	1	11[C], 1[N],
VAL	258	CG2	4	1	4[C],
TYR	259	CZ	3	1	3[C],
TYR	259	CE1	3	1	3[C],
TYR	259	CE2	3	1	3[C],
TYR	259	CG	1	1	1[C],
TYR	259	CD2	2	1	2[C],
TYR	259	CD1	3	1	3[C],
Total = 78


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