Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_9(4HLU) / Model_26(4HLU/B) = [6.2]	Download	986.00	29.35	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG
Complex: ATP_B_6(3FVQ) / Model_110(3FVQ/B) = [5.0]	Download	555.56	18.82	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG
Complex: ANP_J_5(3C41) / Model_58(3C41/J) = [4.7]	Download	651.55	23.44	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG
Complex: AGS_B_6(3C4J) / Model_43(3C4J/B) = [4.3]	Download	535.04	25.67	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG
Complex: AT4_D_8(2OLK) / Model_51(2OLK/D) = [4.0]	Download	538.71	29.50	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG
Consensus [pKd Mean = 4.84]	-	653 (s=171)	25 (s=4)	MGIALENVNFIYQEGTPLASAALSDVSLTIEDGSYTALIGHTGSGKSTILQLLNGLLVPSQGSVRVFDTLITSTSKNKDIRQIRKQVGLVFQFAENQIFEETVLKDVAFGPQNFGVSEEDAVKTAREKLALVGIDESLFDRSPFELSGGQMRRVAIAGILAMEPSILVLDEPTAGLDPLGRKELMTLFKKLHQSGMTIVLVTHLMDDVAEYANQVYVMEKGRLVKGGKPSDVFQDVVFMEEVQLGVPKITAFCKRLADRGVSFKRLPIKIEEFKESLNG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	10	CG	2	5	1[C], 1[O],
PHE	10	CZ	9	5	4[C], 5[N],
PHE	10	CD2	15	5	5[N], 3[O], 7[C],
PHE	10	CE2	12	5	1[O], 5[N], 6[C],
TYR	12	CD2	14	5	2[O], 5[N], 7[C],
TYR	12	CG	14	5	7[C], 5[N], 2[O],
TYR	12	CE2	11	5	6[C], 5[N],
TYR	12	CE1	11	5	6[C], 5[N],
TYR	12	CD1	12	5	6[C], 5[N], 1[O],
TYR	12	CZ	11	5	5[N], 6[C],
GLN	13	NE2	4	5	2[C], 2[N],
GLN	13	CG	6	5	3[N], 3[C],
GLN	13	CD	4	5	2[N], 2[C],
LEU	18	CD1	2	5	1[N], 1[C],
LEU	18	CG	2	5	1[N], 1[C],
LEU	18	CD2	2	5	1[N], 1[C],
SER	20	OG	19	5	5[N], 4[O], 10[C],
LEU	23	CD1	6	5	1[C], 5[O],
LEU	23	CG	25	5	7[C], 5[P], 13[O],
LEU	23	CD2	34	5	5[P], 22[O], 7[C],
LEU	38	CD2	9	5	2[P], 7[O],
LEU	38	CG	4	5	4[O],
LEU	38	CD1	2	5	2[O],
HIS	41	NE2	4	5	4[O],
HIS	41	CD2	4	5	4[O],
HIS	41	CE1	16	5	3[C], 3[P], 10[O],
HIS	41	CG	13	5	10[O], 3[P],
HIS	41	ND1	19	5	13[O], 4[P], 2[C],
THR	42	CG2	70	5	14[C], 41[O], 12[P], 1[N], 2[S],
THR	42	OG1	37	5	26[O], 2[S], 1[N], 8[P],
SER	44	OG	57	5	6[C], 36[O], 13[P], 1[N], 1[S],
LYS	46	NZ	62	5	1[N], 13[P], 2[S], 41[O], 5[C],
LYS	46	CD	48	5	32[O], 2[S], 1[N], 13[P],
LYS	46	CE	52	5	1[N], 13[P], 2[S], 36[O],
LYS	46	CG	61	5	1[N], 2[S], 13[P], 41[O], 4[C],
SER	47	OG	66	5	8[C], 2[S], 2[N], 13[P], 41[O],
THR	48	OG1	130	5	48[C], 23[N], 1[S], 10[P], 48[O],
THR	48	CG2	80	5	35[C], 5[P], 14[N], 26[O],
ILE	49	CG1	18	5	13[O], 5[P],
ILE	49	CD1	16	5	13[O], 3[P],
LEU	50	CD2	1	5	1[O],
LEU	50	CD1	2	5	2[O],
LEU	50	CG	3	5	3[O],
GLN	51	CG	20	5	5[N], 3[P], 10[O], 2[C],
GLN	51	NE2	48	5	13[C], 19[O], 5[P], 11[N],
GLN	51	OE1	52	5	15[C], 18[O], 14[N], 5[P],
GLN	51	CD	45	5	13[C], 5[P], 10[N], 17[O],
LEU	57	CD2	32	5	14[C], 14[N], 4[O],
LEU	57	CG	17	5	8[N], 9[C],
LEU	57	CD1	32	5	5[O], 1[P], 13[N], 13[C],
GLN	92	NE2	22	5	4[P], 2[S], 16[O],
GLN	92	OE1	31	5	21[O], 2[S], 8[P],
GLN	92	CG	13	5	9[O], 3[P], 1[S],
GLN	92	CD	24	5	5[P], 2[S], 17[O],
PHE	93	CE1	2	5	2[O],
GLU	95	OE2	2	5	2[O],
ASP	170	CG	34	5	1[S], 1[N], 9[P], 23[O],
ASP	170	OD2	48	5	2[S], 1[N], 13[P], 32[O],
ASP	170	OD1	44	5	1[N], 2[S], 11[P], 30[O],
GLU	171	CG	20	5	12[O], 2[S], 6[P],
GLU	171	OE1	25	5	2[S], 1[N], 6[P], 16[O],
GLU	171	CD	27	5	17[O], 1[N], 7[P], 2[S],
GLU	171	OE2	31	5	21[O], 2[S], 1[N], 7[P],
VAL	201	CG2	18	5	13[O], 1[S], 4[P],
VAL	201	CG1	31	5	8[P], 1[N], 2[S], 20[O],
HIS	203	CD2	12	5	7[O], 3[P], 2[S],
HIS	203	CG	3	5	1[S], 2[O],
HIS	203	ND1	4	5	3[O], 1[S],
HIS	203	CE1	15	5	3[P], 2[S], 10[O],
HIS	203	NE2	22	5	2[S], 6[P], 14[O],
MET	218	CG	5	5	5[O],
MET	218	SD	15	5	3[P], 12[O],
MET	218	CE	22	5	14[O], 7[P], 1[C],
Total = 73


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