Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: ATP_A_3(3FVQ) / Model_67(3FVQ/A) = [7.0]	Download	821.10	17.47	MKNERGGEELEKMIEVKHLSKSYGSKLSPVKALDNISFTVEEGEFVGIMGPSGAGKTTLMNILSTINLPTMGSVSIQGKEITKMKNSELSDFRRKKLGFIFQEFNLIDTLNAKDNILLPLAVERMTKEEMEKRVRHVAQLLNIEELLKRYPDELSVGQRQRIAAARALVVQPQVIFADEPTGSLDSKSATELLNYLKTMNQKEKATILLVTHDPYTASYCDRILFIKDGVIFSEVVRRGTRREFFEKVIDMQATIGGGGKMNAV
Complex: ACP_A_4(5X40) / Model_72(5X40/A) = [6.4]	Download	768.71	18.60	MKNERGGEELEKMIEVKHLSKSYGSKLSPVKALDNISFTVEEGEFVGIMGPSGAGKTTLMNILSTINLPTMGSVSIQGKEITKMKNSELSDFRRKKLGFIFQEFNLIDTLNAKDNILLPLAVERMTKEEMEKRVRHVAQLLNIEELLKRYPDELSVGQRQRIAAARALVVQPQVIFADEPTGSLDSKSATELLNYLKTMNQKEKATILLVTHDPYTASYCDRILFIKDGVIFSEVVRRGTRREFFEKVIDMQATIGGGGKMNAV
Complex: ADP_A_3(1F3O) / Model_3(1F3O/A) = [6.0]	Download	1329.83	9.35	MKNERGGEELEKMIEVKHLSKSYGSKLSPVKALDNISFTVEEGEFVGIMGPSGAGKTTLMNILSTINLPTMGSVSIQGKEITKMKNSELSDFRRKKLGFIFQEFNLIDTLNAKDNILLPLAVERMTKEEMEKRVRHVAQLLNIEELLKRYPDELSVGQRQRIAAARALVVQPQVIFADEPTGSLDSKSATELLNYLKTMNQKEKATILLVTHDPYTASYCDRILFIKDGVIFSEVVRRGTRREFFEKVIDMQATIGGGGKMNAV
Consensus [pKd Mean = 6.47]	-	973 (s=253)	15 (s=4)	MKNERGGEELEKMIEVKHLSKSYGSKLSPVKALDNISFTVEEGEFVGIMGPSGAGKTTLMNILSTINLPTMGSVSIQGKEITKMKNSELSDFRRKKLGFIFQEFNLIDTLNAKDNILLPLAVERMTKEEMEKRVRHVAQLLNIEELLKRYPDELSVGQRQRIAAARALVVQPQVIFADEPTGSLDSKSATELLNYLKTMNQKEKATILLVTHDPYTASYCDRILFIKDGVIFSEVVRRGTRREFFEKVIDMQATIGGGGKMNAV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	21	CE	7	3	3[N], 4[C],
LYS	21	CG	8	3	2[N], 1[O], 5[C],
LYS	21	CD	1	3	1[N],
TYR	23	CE1	45	3	20[C], 13[O], 10[N], 2[P],
TYR	23	CD2	31	3	10[N], 4[O], 17[C],
TYR	23	CZ	42	3	2[P], 10[N], 10[O], 20[C],
TYR	23	CD1	43	3	2[P], 10[N], 11[O], 20[C],
TYR	23	CG	37	3	20[C], 10[N], 7[O],
TYR	23	CE2	34	3	17[C], 6[O], 10[N], 1[P],
SER	25	OG	8	3	4[C], 3[N], 1[O],
SER	28	OG	18	3	10[C], 3[O], 5[N],
PRO	29	CD	1	3	1[N],
VAL	30	CG2	52	3	1[P], 13[N], 13[O], 25[C],
VAL	30	CG1	58	3	11[N], 16[O], 2[P], 29[C],
LEU	33	CD1	5	3	4[O], 1[C],
LEU	33	CD2	23	3	3[P], 14[O], 6[C],
LEU	33	CG	17	3	9[O], 2[P], 6[C],
ILE	48	CG2	4	3	4[O],
PRO	51	CG	2	3	2[O],
PRO	51	CD	5	3	5[O],
SER	52	OG	35	3	7[P], 24[O], 4[C],
LYS	56	CE	34	3	2[C], 8[P], 24[O],
LYS	56	CG	37	3	3[C], 26[O], 8[P],
LYS	56	CD	29	3	8[P], 20[O], 1[C],
LYS	56	NZ	37	3	3[C], 26[O], 8[P],
THR	57	CG2	38	3	6[C], 22[O], 2[N], 8[P],
THR	57	OG1	40	3	5[C], 26[O], 1[N], 8[P],
THR	58	CG2	50	3	23[C], 4[P], 7[N], 16[O],
THR	58	OG1	77	3	29[O], 13[N], 6[P], 29[C],
MET	60	SD	2	3	2[O],
MET	60	CG	2	3	2[O],
MET	60	CE	1	3	1[O],
ASN	61	CG	7	3	4[O], 1[N], 2[P],
ASN	61	ND2	13	3	7[O], 2[N], 2[P], 2[C],
ASN	61	OD1	11	3	1[P], 2[N], 6[O], 2[C],
ASN	67	ND2	9	3	1[C], 3[O], 4[N], 1[P],
ASN	67	OD1	3	3	1[C], 2[N],
ASN	67	CG	2	3	2[N],
GLN	102	CG	13	3	1[C], 9[O], 3[P],
GLN	102	CD	23	3	6[P], 16[O], 1[C],
GLN	102	NE2	20	3	1[C], 5[P], 14[O],
GLN	102	OE1	25	3	6[P], 18[O], 1[C],
GLU	103	OE1	2	3	2[O],
ASP	178	CG	18	3	5[P], 12[O], 1[C],
ASP	178	OD1	21	3	1[C], 6[P], 14[O],
ASP	178	OD2	29	3	1[C], 20[O], 8[P],
GLU	179	CD	11	3	1[C], 7[O], 3[P],
GLU	179	OE1	13	3	1[C], 9[O], 3[P],
GLU	179	CG	12	3	1[C], 3[P], 8[O],
GLU	179	OE2	11	3	3[P], 7[O], 1[C],
VAL	210	CG1	22	3	16[O], 5[P], 1[C],
VAL	210	CG2	11	3	8[O], 3[P],
HIS	212	CE1	10	3	7[O], 2[P], 1[C],
HIS	212	CG	7	3	5[O], 1[P], 1[C],
HIS	212	ND1	10	3	7[O], 2[P], 1[C],
HIS	212	CD2	11	3	1[C], 3[P], 7[O],
HIS	212	NE2	12	3	1[C], 8[O], 3[P],
ILE	226	CD1	5	3	1[P], 4[O],
ILE	226	CG1	3	3	3[O],
ILE	226	CG2	9	3	2[P], 7[O],
ASP	228	CG	1	3	1[O],
ASP	228	OD1	3	3	3[O],
Total = 62


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