Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: CIT_B_5(3TB5) / Model_21(3TB5/B) = [3.2]	Download	518.87	33.15	MITLKSAREIEAMDKAGDFLASIHIGLRDLIKPGVDMWEVEEYVRRRCKEENFLPLQIGVDGAMMDYPYATCCSLNDEVAHAFPRHYILKDGDLLKVDMVLGGPIAKSDLNVSKLNFNNVEQMKKYTQSYSGGLADSCWAYAVGTPSEEVKNLMDVTKEAMYKGIEQAVVGNRIGDIGAAIQEYAESRGYGVVRDLVGHGVGPTMHEEPMVPNYGIAGRGLRLREGMVLTIEPMINTGDWEIDTDMKTGWAHKTIDGGLSCQYEHQFVITKDGPVILTSQGEEGTY
Consensus [pKd Mean = 3.20]	-	518 (s=0)	33 (s=0)	MITLKSAREIEAMDKAGDFLASIHIGLRDLIKPGVDMWEVEEYVRRRCKEENFLPLQIGVDGAMMDYPYATCCSLNDEVAHAFPRHYILKDGDLLKVDMVLGGPIAKSDLNVSKLNFNNVEQMKKYTQSYSGGLADSCWAYAVGTPSEEVKNLMDVTKEAMYKGIEQAVVGNRIGDIGAAIQEYAESRGYGVVRDLVGHGVGPTMHEEPMVPNYGIAGRGLRLREGMVLTIEPMINTGDWEIDTDMKTGWAHKTIDGGLSCQYEHQFVITKDGPVILTSQGEEGTY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	57	NE2	13	1	6[C], 7[O],
GLN	57	OE1	12	1	6[C], 6[O],
GLN	57	CG	13	1	7[O], 6[C],
GLN	57	CD	12	1	6[O], 6[C],
VAL	60	CG2	6	1	3[O], 3[C],
VAL	60	CG1	9	1	5[O], 4[C],
ASP	61	OD1	2	1	2[O],
ASP	61	OD2	4	1	2[C], 2[O],
ASP	61	CG	4	1	2[O], 2[C],
TYR	67	CD1	3	1	2[O], 1[C],
TYR	67	CD2	4	1	1[C], 3[O],
TYR	67	CE1	2	1	2[O],
TYR	67	CE2	4	1	1[C], 3[O],
TYR	67	CZ	2	1	2[O],
TYR	67	CG	3	1	2[O], 1[C],
CYS	72	SG	12	1	6[O], 6[C],
HIS	81	ND1	12	1	6[C], 6[O],
HIS	81	CD2	13	1	6[C], 7[O],
HIS	81	CE1	13	1	6[C], 7[O],
HIS	81	NE2	13	1	6[C], 7[O],
HIS	81	CG	12	1	6[C], 6[O],
ASP	98	OD1	12	1	6[O], 6[C],
ASP	98	OD2	13	1	7[O], 6[C],
ASP	98	CG	12	1	6[C], 6[O],
VAL	100	CG1	6	1	3[O], 3[C],
VAL	100	CG2	12	1	6[O], 6[C],
ASP	136	OD1	9	1	5[C], 4[O],
ASP	136	CG	10	1	5[O], 5[C],
ASP	136	OD2	13	1	7[O], 6[C],
CYS	138	SG	6	1	2[C], 4[O],
LEU	196	CD1	7	1	4[O], 3[C],
LEU	196	CG	5	1	2[O], 3[C],
LEU	196	CD2	7	1	3[O], 4[C],
HIS	199	CD2	13	1	7[O], 6[C],
HIS	199	CG	11	1	5[O], 6[C],
HIS	199	CE1	13	1	7[O], 6[C],
HIS	199	ND1	11	1	6[C], 5[O],
HIS	199	NE2	13	1	7[O], 6[C],
VAL	201	CG2	3	1	1[O], 2[C],
VAL	201	CG1	1	1	1[O],
MET	205	CG	12	1	6[C], 6[O],
MET	205	CE	9	1	5[O], 4[C],
MET	205	SD	13	1	7[O], 6[C],
HIS	206	NE2	11	1	6[C], 5[O],
HIS	206	CE1	13	1	7[O], 6[C],
HIS	206	CD2	9	1	5[C], 4[O],
HIS	206	ND1	13	1	7[O], 6[C],
HIS	206	CG	13	1	7[O], 6[C],
THR	230	OG1	7	1	4[C], 3[O],
THR	230	CG2	7	1	4[C], 3[O],
GLU	232	OE1	13	1	7[O], 6[C],
GLU	232	OE2	12	1	6[C], 6[O],
GLU	232	CD	12	1	6[C], 6[O],
GLU	232	CG	9	1	5[O], 4[C],
MET	234	CG	1	1	1[O],
MET	234	SD	3	1	2[O], 1[C],
MET	234	CE	4	1	2[O], 2[C],
TRP	250	CD2	3	1	2[O], 1[C],
TRP	250	CE3	8	1	4[C], 4[O],
TRP	250	CE2	3	1	1[C], 2[O],
TRP	250	CG	1	1	1[O],
TRP	250	NE1	1	1	1[O],
TRP	250	CZ3	9	1	5[O], 4[C],
TRP	250	CZ2	3	1	1[C], 2[O],
GLN	262	CG	2	1	1[C], 1[O],
GLN	262	CD	8	1	4[C], 4[O],
GLN	262	OE1	9	1	5[O], 4[C],
GLN	262	NE2	9	1	4[C], 5[O],
GLU	264	CG	6	1	3[C], 3[O],
GLU	264	CD	10	1	5[O], 5[C],
GLU	264	OE2	10	1	5[O], 5[C],
GLU	264	OE1	10	1	5[C], 5[O],
GLN	266	OE1	1	1	1[O],
Total = 73


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