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: ATP_J_5(4YMV) / Model_41(4YMV/J) = [4.9]	Download	597.29	6.88	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK
Complex: ANP_J_5(3C41) / Model_72(3C41/J) = [4.8]	Download	783.05	3.33	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK
Complex: AT4_B_6(2OLK) / Model_83(2OLK/B) = [4.0]	Download	655.73	16.85	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK
Complex: ADP_A_5(2Q0H) / Model_76(2Q0H/A) = [3.3]	Download	464.50	7.00	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK
Complex: AGS_B_6(3C4J) / Model_73(3C4J/B) = [3.3]	Download	754.13	10.67	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK
Consensus [pKd Mean = 4.06]	-	650 (s=114)	8 (s=4)	MEPIIELEKINYKYQPDDLRPALKDVSFTIDKGEWIAIIGHNGSGKSTLAKTINGLLLPESGIVKVGNQILDEENIWTIRQMVGMVFQNPDNQFVGSTVEDDVAFGLENQGIPREEMLVRVKDALEKVRMAEFASREPARLSGGQKQRVAIAGVVALRPDIIILDEATSMLDPEGREEVISTIKKIKEESQLTVISITHDIDEAANANRILVMRQGELVREGTPKEIFSAGPELIDLGLDLPFPEKLKSALKERGVDVPSEYMTEERMVDWLWTSVLNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	23	CD2	28	5	4[P], 6[C], 18[O],
LEU	23	CD1	6	5	5[O], 1[C],
LEU	23	CG	19	5	3[P], 6[C], 10[O],
ILE	38	CG2	8	5	8[O],
HIS	41	CE1	19	5	5[P], 1[C], 13[O],
HIS	41	NE2	5	5	1[P], 4[O],
HIS	41	CG	16	5	11[O], 5[P],
HIS	41	CD2	6	5	5[O], 1[P],
HIS	41	ND1	20	5	14[O], 1[C], 5[P],
ASN	42	CG	51	5	11[P], 2[S], 1[N], 35[O], 2[C],
ASN	42	OD1	53	5	11[P], 2[S], 1[N], 3[C], 36[O],
ASN	42	ND2	35	5	23[O], 9[P], 2[S], 1[N],
SER	44	OG	55	5	13[P], 1[S], 1[N], 35[O], 5[C],
LYS	46	CD	52	5	33[O], 3[C], 13[P], 2[S], 1[N],
LYS	46	CG	63	5	13[P], 2[S], 1[N], 42[O], 5[C],
LYS	46	NZ	64	5	13[P], 2[S], 1[N], 6[C], 42[O],
LYS	46	CE	57	5	38[O], 3[C], 13[P], 2[S], 1[N],
SER	47	OG	75	5	44[O], 12[C], 4[N], 2[S], 13[P],
THR	48	OG1	130	5	25[N], 1[S], 9[P], 46[O], 49[C],
THR	48	CG2	81	5	24[O], 37[C], 16[N], 4[P],
LYS	51	CG	21	5	9[O], 4[C], 5[N], 3[P],
LYS	51	CE	54	5	20[O], 19[C], 11[N], 4[P],
LYS	51	NZ	73	5	21[O], 28[C], 4[P], 20[N],
LYS	51	CD	47	5	15[O], 17[C], 4[P], 11[N],
LEU	57	CD2	39	5	19[C], 6[O], 14[N],
LEU	57	CG	21	5	11[N], 10[C],
LEU	57	CD1	37	5	1[O], 21[C], 15[N],
GLN	88	NE2	8	5	5[O], 2[S], 1[P],
GLN	88	CD	11	5	1[P], 2[S], 8[O],
GLN	88	CG	5	5	3[O], 1[P], 1[S],
GLN	88	OE1	24	5	1[C], 15[O], 2[S], 6[P],
ASP	165	OD2	52	5	4[C], 33[O], 12[P], 2[S], 1[N],
ASP	165	OD1	48	5	10[P], 2[S], 1[N], 3[C], 32[O],
ASP	165	CG	37	5	1[C], 25[O], 1[N], 2[S], 8[P],
GLU	166	OE2	45	5	9[P], 1[N], 2[S], 1[C], 32[O],
GLU	166	CD	40	5	27[O], 1[C], 1[N], 2[S], 9[P],
GLU	166	CG	27	5	2[S], 7[P], 18[O],
GLU	166	OE1	39	5	4[C], 24[O], 8[P], 2[S], 1[N],
SER	169	OG	6	5	1[S], 1[P], 4[O],
MET	170	SD	1	5	1[O],
MET	170	CG	1	5	1[O],
ILE	197	CG1	24	5	1[C], 16[O], 1[S], 6[P],
ILE	197	CG2	40	5	1[N], 2[S], 9[P], 26[O], 2[C],
ILE	197	CD1	38	5	26[O], 2[C], 9[P], 1[S],
HIS	199	NE2	28	5	2[S], 6[P], 20[O],
HIS	199	ND1	10	5	7[O], 1[S], 2[P],
HIS	199	CD2	17	5	11[O], 5[P], 1[S],
HIS	199	CG	10	5	7[O], 2[P], 1[S],
HIS	199	CE1	24	5	2[S], 6[P], 16[O],
MET	213	CG	5	5	5[O],
MET	213	SD	20	5	15[O], 1[C], 4[P],
MET	213	CE	25	5	8[P], 1[C], 16[O],
Total = 52


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