Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: SFG_B_6(2XVA) / Model_96(2XVA/B) = [7.2]	Download	1098.03	30.08	MKMEKLVAYKRMPLWNKQTMPEAVQQKHNTKVGTWGKITVLKGALKFIELTEEGEVLAEHLFEAGADNPMAQPQAWHRVEAATDDVEWYLEFYCKPEDYFAKKYNTNPVHSEVLEAMQTVKQGKALDLGCGQGRNSLFLAQQDFDVTAVDQNGLALEILQSIVEQEDLDMPVGLYDINSASIEQEYDFIVSTVVLMFLQADRIPAIIQNMQEKTSVGGYNLIVCAMDTEDYPCSVNFPFTFKEGELADYYKDWELVKYNENPGHLHRRDENGNRIQLRFATLLAKKIK
Consensus [pKd Mean = 7.20]	-	1098 (s=0)	30 (s=0)	MKMEKLVAYKRMPLWNKQTMPEAVQQKHNTKVGTWGKITVLKGALKFIELTEEGEVLAEHLFEAGADNPMAQPQAWHRVEAATDDVEWYLEFYCKPEDYFAKKYNTNPVHSEVLEAMQTVKQGKALDLGCGQGRNSLFLAQQDFDVTAVDQNGLALEILQSIVEQEDLDMPVGLYDINSASIEQEYDFIVSTVVLMFLQADRIPAIIQNMQEKTSVGGYNLIVCAMDTEDYPCSVNFPFTFKEGELADYYKDWELVKYNENPGHLHRRDENGNRIQLRFATLLAKKIK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	113	CG2	3	1	1[O], 1[C], 1[N],
ASP	127	CG	6	1	1[N], 3[C], 2[O],
ASP	127	OD1	7	1	1[N], 4[C], 2[O],
ASP	127	OD2	6	1	1[N], 2[O], 3[C],
LEU	128	CD2	1	1	1[C],
CYS	130	SG	7	1	2[N], 1[O], 4[C],
GLN	132	CG	4	1	2[C], 2[O],
GLN	132	NE2	1	1	1[O],
GLN	132	OE1	1	1	1[O],
GLN	132	CD	2	1	2[O],
ARG	134	CG	7	1	1[N], 4[C], 2[O],
ARG	134	CZ	9	1	5[C], 2[O], 2[N],
ARG	134	CD	7	1	2[O], 4[C], 1[N],
ARG	134	NE	9	1	2[O], 5[C], 2[N],
ASN	135	CG	6	1	2[O], 3[C], 1[N],
ASN	135	ND2	7	1	4[C], 2[O], 1[N],
ASN	135	OD1	5	1	1[N], 2[C], 2[O],
SER	136	OG	2	1	1[C], 1[N],
VAL	149	CG2	3	1	1[C], 2[N],
VAL	149	CG1	1	1	1[C],
ASP	150	OD2	25	1	6[N], 4[O], 15[C],
ASP	150	CG	23	1	6[N], 14[C], 3[O],
ASP	150	OD1	22	1	14[C], 3[O], 5[N],
GLN	151	CG	18	1	10[C], 3[O], 5[N],
GLN	151	OE1	17	1	5[N], 9[C], 3[O],
GLN	151	NE2	18	1	3[O], 10[C], 5[N],
GLN	151	CD	17	1	3[O], 9[C], 5[N],
ASN	152	CG	7	1	1[N], 4[C], 2[O],
ASN	152	OD1	4	1	2[C], 2[O],
ASN	152	ND2	7	1	1[N], 4[C], 2[O],
LEU	174	CD1	5	1	2[N], 1[O], 2[C],
LEU	174	CG	1	1	1[C],
TYR	175	CG	2	1	1[C], 1[N],
TYR	175	CD1	2	1	1[N], 1[C],
ASP	176	CG	8	1	4[C], 4[N],
ASP	176	OD2	6	1	3[C], 3[N],
ASP	176	OD1	10	1	5[N], 5[C],
ILE	177	CD1	16	1	5[N], 9[C], 2[O],
ILE	177	CG1	12	1	6[C], 1[O], 5[N],
ILE	177	CG2	10	1	5[N], 5[C],
ASN	178	CG	9	1	5[C], 4[N],
ASN	178	OD1	10	1	5[C], 5[N],
ASN	178	ND2	8	1	5[C], 3[N],
SER	179	OG	1	1	1[N],
VAL	190	CG2	1	1	1[N],
SER	191	OG	4	1	1[N], 1[O], 2[C],
THR	192	OG1	10	1	2[O], 6[C], 2[N],
THR	192	CG2	6	1	2[O], 3[C], 1[N],
VAL	193	CG2	13	1	8[C], 3[O], 2[N],
VAL	193	CG1	10	1	6[C], 2[O], 2[N],
VAL	194	CG2	26	1	5[O], 15[C], 6[N],
VAL	194	CG1	24	1	7[N], 3[O], 14[C],
MET	196	CG	2	1	1[N], 1[C],
MET	196	SD	3	1	2[C], 1[N],
MET	196	CE	7	1	1[N], 5[C], 1[O],
PHE	197	CG	19	1	4[N], 3[O], 12[C],
PHE	197	CD1	14	1	2[O], 9[C], 3[N],
PHE	197	CD2	18	1	4[N], 3[O], 11[C],
PHE	197	CE2	17	1	3[N], 11[C], 3[O],
PHE	197	CE1	12	1	8[C], 1[O], 3[N],
PHE	197	CZ	13	1	9[C], 1[O], 3[N],
LEU	198	CD2	15	1	5[N], 2[O], 8[C],
LEU	198	CD1	12	1	5[N], 1[O], 6[C],
LEU	198	CG	12	1	1[O], 6[C], 5[N],
ARG	202	CG	2	1	1[C], 1[N],
ARG	202	CD	1	1	1[N],
ILE	206	CD1	2	1	2[N],
PRO	238	CG	1	1	1[N],
Total = 68


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