Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: TAR_A_7(5AJT) / Model_4(5AJT/A) = [4.1]	Download	737.17	0.25	MNSVLTMAVNDSPITSVKTTQPLIALYCGSRAGNNPIYREKAIELASGIAEQGFGLVYGGASIGLMGQVAESVLAHGGEAVGVIPEFMLDYEVAHAGLTELHVVETMHERKAMMAERASAFIALPGGLGTFEEILEIATWGQLNQHQKPMILYNVNGFYNALIAQLDHAVQEGFLPLQHRAKLIVCEEIDQIYNVIKNLKMPKRFVV
Complex: EDO_A_5(2Q4D) / Model_8(2Q4D/A) = [3.6]	Download	348.61	16.36	MNSVLTMAVNDSPITSVKTTQPLIALYCGSRAGNNPIYREKAIELASGIAEQGFGLVYGGASIGLMGQVAESVLAHGGEAVGVIPEFMLDYEVAHAGLTELHVVETMHERKAMMAERASAFIALPGGLGTFEEILEIATWGQLNQHQKPMILYNVNGFYNALIAQLDHAVQEGFLPLQHRAKLIVCEEIDQIYNVIKNLKMPKRFVV
Complex: SRT_D_13(5AJT) / Model_25(5AJT/D) = [3.5]	Download	783.39	4.79	MNSVLTMAVNDSPITSVKTTQPLIALYCGSRAGNNPIYREKAIELASGIAEQGFGLVYGGASIGLMGQVAESVLAHGGEAVGVIPEFMLDYEVAHAGLTELHVVETMHERKAMMAERASAFIALPGGLGTFEEILEIATWGQLNQHQKPMILYNVNGFYNALIAQLDHAVQEGFLPLQHRAKLIVCEEIDQIYNVIKNLKMPKRFVV
Consensus [pKd Mean = 3.73]	-	623 (s=194)	7 (s=6)	MNSVLTMAVNDSPITSVKTTQPLIALYCGSRAGNNPIYREKAIELASGIAEQGFGLVYGGASIGLMGQVAESVLAHGGEAVGVIPEFMLDYEVAHAGLTELHVVETMHERKAMMAERASAFIALPGGLGTFEEILEIATWGQLNQHQKPMILYNVNGFYNALIAQLDHAVQEGFLPLQHRAKLIVCEEIDQIYNVIKNLKMPKRFVV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	27	CA	3	3	3[O],
TYR	27	CB	3	3	3[O],
TYR	27	C	7	3	5[O], 2[C],
TYR	27	O	5	3	5[O],
CYS	28	O	24	3	14[O], 10[C],
CYS	28	N	16	3	9[O], 7[C],
CYS	28	C	24	3	10[C], 14[O],
CYS	28	CA	21	3	11[O], 10[C],
CYS	28	SG	5	3	4[O], 1[C],
CYS	28	CB	13	3	5[C], 8[O],
GLY	29	CA	24	3	10[C], 14[O],
GLY	29	C	24	3	10[C], 14[O],
GLY	29	O	24	3	14[O], 10[C],
GLY	29	N	24	3	14[O], 10[C],
SER	30	CA	24	3	10[C], 14[O],
SER	30	CB	24	3	14[O], 10[C],
SER	30	C	24	3	14[O], 10[C],
SER	30	O	20	3	10[O], 10[C],
SER	30	OG	23	3	13[O], 10[C],
SER	30	N	24	3	14[O], 10[C],
ARG	31	CD	20	3	9[C], 11[O],
ARG	31	N	24	3	14[O], 10[C],
ARG	31	CB	22	3	10[C], 12[O],
ARG	31	O	19	3	8[C], 11[O],
ARG	31	CA	21	3	11[O], 10[C],
ARG	31	CG	23	3	13[O], 10[C],
ARG	31	NE	19	3	9[C], 10[O],
ARG	31	C	15	3	6[C], 9[O],
ARG	31	CZ	15	3	9[O], 6[C],
ALA	32	N	10	3	6[O], 4[C],
ALA	32	C	6	3	4[O], 2[C],
ALA	32	O	1	3	1[O],
ALA	32	CA	7	3	2[C], 5[O],
ALA	32	CB	2	3	1[O], 1[C],
GLY	33	CA	6	3	4[O], 2[C],
GLY	33	N	7	3	2[C], 5[O],
ALA	61	CB	2	3	1[C], 1[O],
ILE	63	O	5	3	4[O], 1[C],
ILE	63	C	3	3	2[O], 1[C],
GLY	64	C	3	3	2[O], 1[C],
GLY	64	CA	5	3	2[C], 3[O],
GLY	64	N	3	3	2[O], 1[C],
GLY	64	O	1	3	1[O],
LEU	65	CD1	6	3	4[O], 2[C],
LEU	65	CG	7	3	2[C], 5[O],
LEU	65	O	1	3	1[O],
LEU	65	CD2	2	3	1[C], 1[O],
LEU	65	C	2	3	1[C], 1[O],
LEU	65	CB	5	3	2[C], 3[O],
LEU	65	CA	2	3	1[O], 1[C],
LEU	65	N	6	3	4[O], 2[C],
MET	66	N	2	3	1[C], 1[O],
MET	66	CE	24	3	14[O], 10[C],
MET	66	SD	14	3	7[C], 7[O],
MET	66	CA	1	3	1[O],
MET	66	CG	9	3	2[C], 7[O],
MET	66	CB	4	3	3[O], 1[C],
GLU	92	OE2	2	3	1[C], 1[O],
GLU	92	CD	1	3	1[C],
LEU	124	C	2	3	2[O],
LEU	124	O	4	3	4[O],
PRO	125	N	1	3	1[O],
PRO	125	O	19	3	8[C], 11[O],
PRO	125	CA	5	3	1[C], 4[O],
PRO	125	CB	2	3	2[O],
PRO	125	C	16	3	9[O], 7[C],
GLY	126	CA	24	3	10[C], 14[O],
GLY	126	C	24	3	14[O], 10[C],
GLY	126	N	22	3	12[O], 10[C],
GLY	126	O	24	3	14[O], 10[C],
GLY	127	CA	24	3	14[O], 10[C],
GLY	127	N	24	3	10[C], 14[O],
GLY	127	C	24	3	10[C], 14[O],
GLY	127	O	24	3	14[O], 10[C],
LEU	128	CA	20	3	9[C], 11[O],
LEU	128	CD1	9	3	5[O], 4[C],
LEU	128	O	15	3	9[O], 6[C],
LEU	128	CD2	4	3	4[O],
LEU	128	N	24	3	14[O], 10[C],
LEU	128	CB	19	3	10[O], 9[C],
LEU	128	C	20	3	9[C], 11[O],
LEU	128	CG	13	3	6[O], 7[C],
GLY	129	C	21	3	10[C], 11[O],
GLY	129	N	24	3	10[C], 14[O],
GLY	129	O	13	3	7[O], 6[C],
GLY	129	CA	21	3	11[O], 10[C],
THR	130	C	13	3	6[C], 7[O],
THR	130	OG1	24	3	10[C], 14[O],
THR	130	O	6	3	2[C], 4[O],
THR	130	CA	22	3	12[O], 10[C],
THR	130	CB	24	3	14[O], 10[C],
THR	130	CG2	24	3	10[C], 14[O],
THR	130	N	24	3	14[O], 10[C],
PHE	131	N	14	3	8[O], 6[C],
PHE	131	CD1	2	3	1[O], 1[C],
PHE	131	CG	1	3	1[O],
PHE	131	CB	4	3	2[O], 2[C],
PHE	131	CA	5	3	2[C], 3[O],
PHE	131	C	1	3	1[O],
PHE	131	CE1	2	3	1[C], 1[O],
GLU	132	N	2	3	1[O], 1[C],
GLU	133	CD	9	3	4[C], 5[O],
GLU	133	OE2	10	3	6[O], 4[C],
GLU	133	CB	1	3	1[O],
GLU	133	OE1	10	3	6[O], 4[C],
GLU	133	CG	1	3	1[O],
PHE	158	CZ	4	3	3[O], 1[C],
PHE	158	CE2	1	3	1[O],
PHE	158	CE1	1	3	1[O],
Total = 109


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