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: CIT_A_3(4H0C) / Model_1(4H0C/A) = [4.6]	Download	391.18	26.36	MPKTLQFGITNFEIDFKDLVMNTMIKNKRFENDVEFRGADIKDSRAVVILLHGRRQNADTIYELAEKIGFTDITYILPLAPELTWYPRGFMRDLEDNQPYLSVALERIHYIITDLKNQNIKPENIFLMGFSQGACIVSQYLWENPQKLGGVIAFTGGLFGPELTYTSHEGLPINGTQLIFTGGKEDSWVPEQRVRDTAALFEKLGGNVTTKIYSGRDHLVSDEEVELAKTLLNI
Consensus [pKd Mean = 4.60]	-	391 (s=0)	26 (s=0)	MPKTLQFGITNFEIDFKDLVMNTMIKNKRFENDVEFRGADIKDSRAVVILLHGRRQNADTIYELAEKIGFTDITYILPLAPELTWYPRGFMRDLEDNQPYLSVALERIHYIITDLKNQNIKPENIFLMGFSQGACIVSQYLWENPQKLGGVIAFTGGLFGPELTYTSHEGLPINGTQLIFTGGKEDSWVPEQRVRDTAALFEKLGGNVTTKIYSGRDHLVSDEEVELAKTLLNI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	53	C	1	1	1[O],
ARG	54	CG	3	1	1[C], 2[O],
ARG	54	N	2	1	1[O], 1[C],
ARG	54	O	1	1	1[O],
ARG	54	NE	9	1	4[C], 5[O],
ARG	54	CD	4	1	2[O], 2[C],
ARG	54	C	1	1	1[O],
ARG	54	CA	3	1	2[O], 1[C],
ARG	54	CZ	9	1	4[C], 5[O],
ARG	54	CB	4	1	3[O], 1[C],
TYR	86	CG	1	1	1[O],
TYR	86	CE2	2	1	1[C], 1[O],
TYR	86	CE1	5	1	2[C], 3[O],
TYR	86	CD2	1	1	1[O],
TYR	86	CD1	3	1	2[O], 1[C],
TYR	86	CZ	5	1	2[C], 3[O],
ARG	88	C	4	1	1[C], 3[O],
ARG	88	O	4	1	3[O], 1[C],
GLY	89	CA	6	1	3[O], 3[C],
GLY	89	N	4	1	3[O], 1[C],
GLY	89	O	3	1	2[O], 1[C],
GLY	89	C	4	1	2[O], 2[C],
PHE	90	CA	5	1	3[C], 2[O],
PHE	90	CD1	7	1	3[O], 4[C],
PHE	90	CD2	10	1	5[C], 5[O],
PHE	90	O	1	1	1[O],
PHE	90	CE2	10	1	5[O], 5[C],
PHE	90	C	3	1	1[C], 2[O],
PHE	90	CG	8	1	4[O], 4[C],
PHE	90	N	8	1	4[O], 4[C],
PHE	90	CE1	3	1	2[C], 1[O],
PHE	90	CZ	6	1	2[O], 4[C],
PHE	90	CB	8	1	4[C], 4[O],
MET	91	N	2	1	1[O], 1[C],
PHE	130	O	1	1	1[O],
PHE	130	C	1	1	1[O],
SER	131	N	4	1	1[C], 3[O],
SER	131	CA	9	1	4[O], 5[C],
SER	131	O	9	1	4[C], 5[O],
SER	131	OG	12	1	6[O], 6[C],
SER	131	C	11	1	5[O], 6[C],
SER	131	CB	9	1	4[O], 5[C],
GLN	132	C	5	1	2[C], 3[O],
GLN	132	CA	13	1	7[O], 6[C],
GLN	132	OE1	1	1	1[O],
GLN	132	O	3	1	1[C], 2[O],
GLN	132	N	12	1	6[C], 6[O],
GLN	132	CG	8	1	5[O], 3[C],
GLN	132	CB	10	1	5[C], 5[O],
GLN	132	NE2	5	1	2[C], 3[O],
GLN	132	CD	6	1	2[C], 4[O],
GLY	133	N	1	1	1[O],
ALA	134	CB	1	1	1[O],
ALA	134	C	1	1	1[O],
CYS	135	CB	7	1	4[C], 3[O],
CYS	135	N	2	1	2[O],
CYS	135	CA	1	1	1[O],
CYS	135	SG	9	1	4[C], 5[O],
PHE	154	O	1	1	1[O],
THR	155	CG2	3	1	1[C], 2[O],
THR	155	O	6	1	3[O], 3[C],
THR	155	C	4	1	2[C], 2[O],
THR	155	CA	3	1	2[O], 1[C],
THR	155	CB	3	1	2[O], 1[C],
GLY	156	C	2	1	1[C], 1[O],
GLY	156	N	3	1	2[O], 1[C],
GLY	156	CA	4	1	2[O], 2[C],
GLY	156	O	1	1	1[O],
GLY	157	CA	1	1	1[O],
GLY	157	N	2	1	1[O], 1[C],
GLY	157	O	1	1	1[O],
ASP	186	OD1	1	1	1[O],
ASP	186	OD2	1	1	1[O],
ASP	186	CG	1	1	1[O],
TRP	188	NE1	4	1	2[C], 2[O],
TRP	188	N	1	1	1[O],
TRP	188	CZ2	4	1	2[C], 2[O],
TRP	188	C	8	1	5[C], 3[O],
TRP	188	O	9	1	5[C], 4[O],
TRP	188	CB	12	1	6[C], 6[O],
TRP	188	CZ3	7	1	4[C], 3[O],
TRP	188	CD2	10	1	6[C], 4[O],
TRP	188	CA	7	1	5[C], 2[O],
TRP	188	CE3	11	1	6[C], 5[O],
TRP	188	CG	8	1	5[C], 3[O],
TRP	188	CD1	4	1	2[O], 2[C],
TRP	188	CE2	4	1	2[C], 2[O],
VAL	189	N	5	1	2[O], 3[C],
VAL	189	CG2	7	1	3[O], 4[C],
VAL	189	CB	4	1	2[O], 2[C],
VAL	189	CA	4	1	2[C], 2[O],
VAL	189	CG1	4	1	2[O], 2[C],
HIS	218	NE2	9	1	4[O], 5[C],
HIS	218	CD2	2	1	2[O],
HIS	218	ND1	3	1	2[C], 1[O],
HIS	218	CE1	9	1	5[C], 4[O],
HIS	218	CG	1	1	1[O],
Total = 97


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