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_B_5(3TB5) / Model_21(3TB5/B) = [3.2]	Download	570.09	8.90	MITLKSAREIEMMAESGALLADVHKNLRDFIKPGITSWDIEVFVRNYIESHGGIAAQIGFEGYEYATCISINDEICHGFPRKKPLRNGDLVKVDMCIDLKGGISDSCWAYVVGESTPEIDRLMEVTKKALYIGIEQAQVGNRIGDIGHAIQTYVEGENLAIVRDFIGHGVGPTIHEEPAVPHYGEAGKGLRLKEGMVITIEPMVNTGTWKMKMDPNGWTAYTRDGGLSCQYEHTLAITKDGPRILTSQGEEGTY
Consensus [pKd Mean = 3.20]	-	570 (s=0)	8 (s=0)	MITLKSAREIEMMAESGALLADVHKNLRDFIKPGITSWDIEVFVRNYIESHGGIAAQIGFEGYEYATCISINDEICHGFPRKKPLRNGDLVKVDMCIDLKGGISDSCWAYVVGESTPEIDRLMEVTKKALYIGIEQAQVGNRIGDIGHAIQTYVEGENLAIVRDFIGHGVGPTIHEEPAVPHYGEAGKGLRLKEGMVITIEPMVNTGTWKMKMDPNGWTAYTRDGGLSCQYEHTLAITKDGPRILTSQGEEGTY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	57	CG	13	1	6[C], 7[O],
GLN	57	OE1	12	1	6[O], 6[C],
GLN	57	NE2	13	1	6[C], 7[O],
GLN	57	CD	12	1	6[O], 6[C],
PHE	60	CG	9	1	5[O], 4[C],
PHE	60	CE2	12	1	6[C], 6[O],
PHE	60	CD1	7	1	4[C], 3[O],
PHE	60	CZ	10	1	5[O], 5[C],
PHE	60	CD2	10	1	5[C], 5[O],
PHE	60	CE1	8	1	5[C], 3[O],
GLU	61	CD	4	1	2[O], 2[C],
GLU	61	OE2	3	1	1[C], 2[O],
GLU	61	CG	4	1	2[C], 2[O],
GLU	61	OE1	4	1	2[C], 2[O],
TYR	63	CD2	4	1	1[C], 3[O],
TYR	63	CD1	3	1	1[C], 2[O],
TYR	63	CE2	4	1	1[C], 3[O],
TYR	63	CE1	2	1	2[O],
TYR	63	CZ	2	1	2[O],
TYR	63	CG	3	1	1[C], 2[O],
CYS	68	SG	12	1	6[C], 6[O],
CYS	76	SG	9	1	4[C], 5[O],
HIS	77	CG	12	1	6[O], 6[C],
HIS	77	CE1	13	1	7[O], 6[C],
HIS	77	ND1	12	1	6[C], 6[O],
HIS	77	CD2	13	1	7[O], 6[C],
HIS	77	NE2	13	1	6[C], 7[O],
ASP	94	OD1	12	1	6[C], 6[O],
ASP	94	OD2	13	1	7[O], 6[C],
ASP	94	CG	12	1	6[C], 6[O],
CYS	96	SG	12	1	6[O], 6[C],
ASP	105	OD1	9	1	4[O], 5[C],
ASP	105	CG	10	1	5[O], 5[C],
ASP	105	OD2	13	1	6[C], 7[O],
CYS	107	SG	6	1	2[C], 4[O],
PHE	165	CE1	5	1	2[C], 3[O],
PHE	165	CD1	8	1	4[C], 4[O],
PHE	165	CG	5	1	2[O], 3[C],
PHE	165	CZ	2	1	2[O],
PHE	165	CD2	1	1	1[O],
ILE	166	CD1	1	1	1[C],
HIS	168	CD2	13	1	6[C], 7[O],
HIS	168	CG	11	1	6[C], 5[O],
HIS	168	ND1	11	1	6[C], 5[O],
HIS	168	NE2	13	1	7[O], 6[C],
HIS	168	CE1	13	1	7[O], 6[C],
VAL	170	CG2	3	1	2[C], 1[O],
VAL	170	CG1	1	1	1[O],
ILE	174	CD1	13	1	6[C], 7[O],
ILE	174	CG2	7	1	5[C], 2[O],
ILE	174	CG1	12	1	6[C], 6[O],
HIS	175	ND1	13	1	6[C], 7[O],
HIS	175	CG	13	1	7[O], 6[C],
HIS	175	CE1	13	1	6[C], 7[O],
HIS	175	NE2	11	1	6[C], 5[O],
HIS	175	CD2	9	1	5[C], 4[O],
HIS	182	CE1	1	1	1[O],
THR	199	CG2	7	1	3[O], 4[C],
THR	199	OG1	7	1	4[C], 3[O],
GLU	201	CG	9	1	4[C], 5[O],
GLU	201	OE2	12	1	6[O], 6[C],
GLU	201	OE1	13	1	7[O], 6[C],
GLU	201	CD	12	1	6[C], 6[O],
MET	203	SD	3	1	2[O], 1[C],
MET	203	CE	4	1	2[C], 2[O],
MET	203	CG	1	1	1[O],
TRP	218	CE3	8	1	4[O], 4[C],
TRP	218	CZ2	3	1	1[C], 2[O],
TRP	218	CE2	3	1	2[O], 1[C],
TRP	218	CZ3	9	1	4[C], 5[O],
TRP	218	NE1	1	1	1[O],
TRP	218	CG	1	1	1[O],
TRP	218	CD2	3	1	2[O], 1[C],
GLN	230	CG	2	1	1[C], 1[O],
GLN	230	OE1	9	1	4[C], 5[O],
GLN	230	CD	8	1	4[C], 4[O],
GLN	230	NE2	9	1	5[O], 4[C],
GLU	232	CD	10	1	5[O], 5[C],
GLU	232	OE2	10	1	5[C], 5[O],
GLU	232	OE1	10	1	5[C], 5[O],
GLU	232	CG	6	1	3[O], 3[C],
THR	234	OG1	1	1	1[O],
Total = 82


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