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: ANP_J_5(3C41) / Model_20(3C41/J) = [5.0]	Download	560.18	-13.21	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS
Complex: ATP_J_5(4YMU) / Model_45(4YMU/J) = [4.8]	Download	464.14	-7.80	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS
Complex: AT4_B_6(2OLK) / Model_36(2OLK/B) = [4.0]	Download	461.51	-3.62	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS
Complex: ADP_A_5(2Q0H) / Model_18(2Q0H/A) = [3.3]	Download	399.01	-12.00	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS
Complex: AGS_B_6(3C4J) / Model_28(3C4J/B) = [3.2]	Download	443.02	-5.36	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS
Consensus [pKd Mean = 4.06]	-	465 (s=52)	-8 (s=3)	MTELITIKDLKVHYPIRSGFFNRVTDHVYAVDGVDFIIEKGKTYGLVGESGSGKSTTGKAVVGLEKVTAGQIMYEGKDVTKRSNRKKMGYNKDVQMIFQDSMSSLNPKKRVLDIIAEPIRNFERLSDQEEKKKVKGLLDIVGMPEDALYKYPHEFSGGQRQRLGVARAVATNPKLIVADEPVSALDLSVQAQVLNFMKRIQQEYGLSYLFISHDLGVVKHMCDNIAIMYKGRFVEIGTREDIYNDPRHIYTKRLLSAIPQIDVENRESHKENRRRVEQEYIQNQKEYYDATGRVYDLRTITTTHKVALKDGGAS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	49	CG	7	5	6[O], 1[P],
GLU	49	CD	2	5	2[O],
GLU	49	OE1	5	5	4[O], 1[P],
SER	50	OG	59	5	2[S], 11[P], 9[C], 1[N], 36[O],
SER	52	OG	52	5	1[S], 3[C], 1[N], 34[O], 13[P],
LYS	54	CG	59	5	13[P], 2[C], 41[O], 1[N], 2[S],
LYS	54	CE	52	5	2[S], 1[N], 36[O], 13[P],
LYS	54	NZ	60	5	13[P], 3[C], 1[N], 41[O], 2[S],
LYS	54	CD	48	5	2[S], 1[N], 32[O], 13[P],
SER	55	OG	67	5	2[S], 13[P], 41[O], 2[N], 9[C],
THR	56	CG2	82	5	16[N], 26[O], 35[C], 5[P],
THR	56	OG1	133	5	48[O], 25[N], 49[C], 10[P], 1[S],
THR	57	OG1	22	5	15[O], 7[P],
LYS	59	CG	22	5	3[C], 10[O], 5[N], 4[P],
LYS	59	CE	48	5	11[N], 18[O], 14[C], 5[P],
LYS	59	CD	45	5	5[P], 14[O], 12[N], 14[C],
LYS	59	NZ	68	5	5[P], 24[C], 20[N], 19[O],
GLU	65	CG	29	5	15[C], 1[O], 13[N],
GLU	65	OE2	47	5	3[O], 23[C], 20[N], 1[P],
GLU	65	OE1	50	5	23[N], 3[O], 24[C],
GLU	65	CD	40	5	21[C], 1[O], 18[N],
GLN	99	NE2	6	5	2[S], 1[P], 3[O],
GLN	99	CG	2	5	1[S], 1[O],
GLN	99	CD	9	5	1[P], 6[O], 2[S],
GLN	99	OE1	21	5	2[S], 14[O], 5[P],
ASP	179	OD1	42	5	10[P], 1[N], 29[O], 2[S],
ASP	179	OD2	47	5	2[S], 13[P], 31[O], 1[N],
ASP	179	CG	33	5	2[S], 1[N], 22[O], 8[P],
GLU	180	CD	36	5	24[O], 1[N], 9[P], 2[S],
GLU	180	CG	24	5	2[S], 16[O], 6[P],
GLU	180	OE2	43	5	1[N], 31[O], 9[P], 2[S],
GLU	180	OE1	33	5	22[O], 1[N], 8[P], 2[S],
SER	183	OG	4	5	1[S], 1[P], 2[O],
ILE	211	CG2	37	5	9[P], 1[N], 25[O], 2[S],
ILE	211	CD1	37	5	9[P], 27[O], 1[S],
ILE	211	CG1	20	5	1[S], 5[P], 14[O],
HIS	213	CG	7	5	1[S], 1[P], 5[O],
HIS	213	ND1	8	5	1[S], 1[P], 6[O],
HIS	213	CE1	21	5	2[S], 5[P], 14[O],
HIS	213	NE2	23	5	2[S], 5[P], 16[O],
HIS	213	CD2	14	5	9[O], 4[P], 1[S],
MET	228	CG	5	5	5[O],
MET	228	CE	25	5	8[P], 17[O],
MET	228	SD	19	5	4[P], 15[O],
Total = 44


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