Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: DMA_B_10(3EPL) / Model_23(3EPL/B) = [3.7]	Download	658.32	19.82	MEKVLVIVGPTAVGKTALSVELAQLFGGEIISGDSLQIYKNLDIGTAKIKEEEMNNVPHHLIDVIEPTQRYSAADFQHSGRQLITEIANRGHLPIIAGGTGLYIQSLLYDYQLGATEEANPEIRKKYETLAETIGSQALWNQLKEKDPAAAEKIHWNNQRKVIRALEVLETTGHSITAPKEEPKQLYDYLMIGLDTKRSILYERINQRVDLMLAEGLVAEARKVYELGEVQASQGIGYKEFFPYFEGKETLEEATEQVKLHSRRYAKRQLTWFRNRLDAQWFDLISEPNQKSQIEQTIKKWLEAE
Complex: DST_B_6(2ZXU) / Model_22(2ZXU/B) = [3.5]	Download	596.86	28.07	MEKVLVIVGPTAVGKTALSVELAQLFGGEIISGDSLQIYKNLDIGTAKIKEEEMNNVPHHLIDVIEPTQRYSAADFQHSGRQLITEIANRGHLPIIAGGTGLYIQSLLYDYQLGATEEANPEIRKKYETLAETIGSQALWNQLKEKDPAAAEKIHWNNQRKVIRALEVLETTGHSITAPKEEPKQLYDYLMIGLDTKRSILYERINQRVDLMLAEGLVAEARKVYELGEVQASQGIGYKEFFPYFEGKETLEEATEQVKLHSRRYAKRQLTWFRNRLDAQWFDLISEPNQKSQIEQTIKKWLEAE
Consensus [pKd Mean = 3.60]	-	627 (s=30)	23 (s=4)	MEKVLVIVGPTAVGKTALSVELAQLFGGEIISGDSLQIYKNLDIGTAKIKEEEMNNVPHHLIDVIEPTQRYSAADFQHSGRQLITEIANRGHLPIIAGGTGLYIQSLLYDYQLGATEEANPEIRKKYETLAETIGSQALWNQLKEKDPAAAEKIHWNNQRKVIRALEVLETTGHSITAPKEEPKQLYDYLMIGLDTKRSILYERINQRVDLMLAEGLVAEARKVYELGEVQASQGIGYKEFFPYFEGKETLEEATEQVKLHSRRYAKRQLTWFRNRLDAQWFDLISEPNQKSQIEQTIKKWLEAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	7	CG2	4	2	3[O], 1[P],
PRO	10	CG	4	2	4[O],
PRO	10	CD	4	2	4[O],
THR	11	OG1	23	2	4[P], 5[C], 13[O], 1[S],
THR	11	CG2	22	2	5[C], 12[O], 1[S], 4[P],
VAL	13	CG2	18	2	13[O], 1[S], 4[P],
VAL	13	CG1	13	2	4[P], 1[S], 8[O],
LYS	15	CD	16	2	1[S], 11[O], 4[P],
LYS	15	NZ	22	2	4[P], 4[C], 1[S], 13[O],
LYS	15	CE	18	2	4[P], 12[O], 1[S], 1[C],
LYS	15	CG	18	2	1[S], 13[O], 4[P],
THR	16	OG1	19	2	13[O], 1[S], 1[C], 4[P],
THR	16	CG2	17	2	4[P], 13[O],
SER	19	OG	5	2	5[O],
ASP	34	CG	8	2	1[P], 3[C], 3[O], 1[S],
ASP	34	OD1	7	2	2[C], 3[O], 1[S], 1[P],
ASP	34	OD2	11	2	4[C], 4[O], 1[S], 2[P],
LEU	36	CG	4	2	4[C],
LEU	36	CD1	5	2	5[C],
GLN	37	CG	8	2	1[S], 4[O], 2[C], 1[P],
GLN	37	CD	10	2	2[P], 1[S], 6[O], 1[C],
GLN	37	NE2	14	2	1[S], 8[O], 2[C], 3[P],
GLN	37	OE1	7	2	5[O], 2[P],
THR	46	OG1	5	2	1[O], 1[S], 3[C],
THR	46	CG2	4	2	4[C],
ILE	49	CG2	1	2	1[O],
ILE	49	CG1	10	2	8[O], 2[P],
ILE	49	CD1	12	2	9[O], 3[P],
GLU	53	OE1	1	2	1[O],
GLU	53	OE2	1	2	1[O],
HIS	59	CE1	1	2	1[O],
THR	100	OG1	1	2	1[O],
MET	191	SD	1	2	1[O],
MET	191	CE	1	2	1[O],
MET	191	CG	1	2	1[O],
LEU	194	CD2	7	2	2[P], 5[O],
LEU	194	CG	3	2	3[O],
LEU	201	CD1	1	2	1[O],
ARG	204	CZ	4	2	1[P], 3[O],
ARG	204	CG	1	2	1[O],
ARG	204	NE	2	2	2[O],
ARG	204	CD	3	2	2[O], 1[P],
ILE	205	CG1	5	2	4[C], 1[S],
ILE	205	CD1	3	2	3[C],
ILE	205	CG2	4	2	4[C],
ARG	208	CG	14	2	1[S], 5[O], 5[C], 3[P],
ARG	208	CZ	23	2	1[S], 13[O], 5[C], 4[P],
ARG	208	NE	21	2	4[P], 11[O], 1[S], 5[C],
ARG	208	CD	18	2	5[C], 1[S], 9[O], 3[P],
VAL	209	CG1	1	2	1[C],
VAL	209	CG2	4	2	4[C],
MET	212	CG	4	2	4[C],
MET	212	CE	6	2	5[C], 1[S],
MET	212	SD	6	2	1[S], 5[C],
LEU	217	CD2	1	2	1[C],
ILE	236	CD1	5	2	5[C],
ILE	236	CG1	4	2	4[C],
ILE	236	CG2	5	2	5[C],
TYR	238	CE2	3	2	3[C],
TYR	238	CD2	1	2	1[C],
VAL	258	CG1	2	2	2[C],
SER	262	OG	6	2	1[S], 5[C],
TYR	265	CG	5	2	5[C],
TYR	265	CZ	7	2	1[P], 1[S], 1[O], 4[C],
TYR	265	CD2	8	2	1[P], 1[S], 1[O], 5[C],
TYR	265	CE2	10	2	3[O], 1[S], 5[C], 1[P],
TYR	265	CE1	3	2	3[C],
TYR	265	CD1	2	2	2[C],
GLN	269	CD	8	2	1[P], 4[O], 1[S], 2[C],
GLN	269	NE2	9	2	1[S], 4[O], 2[C], 2[P],
GLN	269	OE1	9	2	1[P], 1[S], 4[O], 3[C],
GLN	269	CG	1	2	1[C],
Total = 72


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