Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: YSA_B_4(2PID) / Model_186(2PID/B) = [7.8]	Download	1138.86	24.39	MNIIDELTWRDAINQQTNEERLRELVEEKSISLYCGVDPTGDSMHIGHLIPFMMMKRFQLAGHHPYILIGGGTGTIGDPSGRKTERVLQTMEQVQHNVDALSNQMRKLFGKDANITFVNNYDWLSKISLLEFLRDYGKNFNINTMLAKDIVASRLEVGISFTEFTYQILQSIDFLHLHKTYDVQLQIGGADQWGNITAGLDLIRKLEGPEAEAFGLTIPLMLKADGTKFGKTAGGAVWLDPKKTSPFEFYQFWLNQDDRDVVKYLKFFTFLSQEEIEDLAKKVETEPEKREAQRRLAEEVTRFVHSEEDLKEAQKITQALFSGNIKELNAEEIAQGFGKMPNVEISSTPENIVELLVSTKIEPSKRQAREDVSNGAISINGDRVTDLNFVINPSDEFDGKFVVIRKGKKNYFLAKVID
Complex: TYA_A_3(3ZXI) / Model_20(3ZXI/A) = [7.5]	Download	997.29	22.06	MNIIDELTWRDAINQQTNEERLRELVEEKSISLYCGVDPTGDSMHIGHLIPFMMMKRFQLAGHHPYILIGGGTGTIGDPSGRKTERVLQTMEQVQHNVDALSNQMRKLFGKDANITFVNNYDWLSKISLLEFLRDYGKNFNINTMLAKDIVASRLEVGISFTEFTYQILQSIDFLHLHKTYDVQLQIGGADQWGNITAGLDLIRKLEGPEAEAFGLTIPLMLKADGTKFGKTAGGAVWLDPKKTSPFEFYQFWLNQDDRDVVKYLKFFTFLSQEEIEDLAKKVETEPEKREAQRRLAEEVTRFVHSEEDLKEAQKITQALFSGNIKELNAEEIAQGFGKMPNVEISSTPENIVELLVSTKIEPSKRQAREDVSNGAISINGDRVTDLNFVINPSDEFDGKFVVIRKGKKNYFLAKVID
Complex: TYR_S_3(1TYD) / Model_8(1TYD/E) = [3.4]	Download	4755.24	31.41	MNIIDELTWRDAINQQTNEERLRELVEEKSISLYCGVDPTGDSMHIGHLIPFMMMKRFQLAGHHPYILIGGGTGTIGDPSGRKTERVLQTMEQVQHNVDALSNQMRKLFGKDANITFVNNYDWLSKISLLEFLRDYGKNFNINTMLAKDIVASRLEVGISFTEFTYQILQSIDFLHLHKTYDVQLQIGGADQWGNITAGLDLIRKLEGPEAEAFGLTIPLMLKADGTKFGKTAGGAVWLDPKKTSPFEFYQFWLNQDDRDVVKYLKFFTFLSQEEIEDLAKKVETEPEKREAQRRLAEEVTRFVHSEEDLKEAQKITQALFSGNIKELNAEEIAQGFGKMPNVEISSTPENIVELLVSTKIEPSKRQAREDVSNGAISINGDRVTDLNFVINPSDEFDGKFVVIRKGKKNYFLAKVID
Complex: IYR_C_3(1WQ3) / Model_15(1WQ3/A) = [3.4]	Download	609.59	21.63	MNIIDELTWRDAINQQTNEERLRELVEEKSISLYCGVDPTGDSMHIGHLIPFMMMKRFQLAGHHPYILIGGGTGTIGDPSGRKTERVLQTMEQVQHNVDALSNQMRKLFGKDANITFVNNYDWLSKISLLEFLRDYGKNFNINTMLAKDIVASRLEVGISFTEFTYQILQSIDFLHLHKTYDVQLQIGGADQWGNITAGLDLIRKLEGPEAEAFGLTIPLMLKADGTKFGKTAGGAVWLDPKKTSPFEFYQFWLNQDDRDVVKYLKFFTFLSQEEIEDLAKKVETEPEKREAQRRLAEEVTRFVHSEEDLKEAQKITQALFSGNIKELNAEEIAQGFGKMPNVEISSTPENIVELLVSTKIEPSKRQAREDVSNGAISINGDRVTDLNFVINPSDEFDGKFVVIRKGKKNYFLAKVID
Consensus [pKd Mean = 5.52]	-	1875 (s=1674)	24 (s=4)	MNIIDELTWRDAINQQTNEERLRELVEEKSISLYCGVDPTGDSMHIGHLIPFMMMKRFQLAGHHPYILIGGGTGTIGDPSGRKTERVLQTMEQVQHNVDALSNQMRKLFGKDANITFVNNYDWLSKISLLEFLRDYGKNFNINTMLAKDIVASRLEVGISFTEFTYQILQSIDFLHLHKTYDVQLQIGGADQWGNITAGLDLIRKLEGPEAEAFGLTIPLMLKADGTKFGKTAGGAVWLDPKKTSPFEFYQFWLNQDDRDVVKYLKFFTFLSQEEIEDLAKKVETEPEKREAQRRLAEEVTRFVHSEEDLKEAQKITQALFSGNIKELNAEEIAQGFGKMPNVEISSTPENIVELLVSTKIEPSKRQAREDVSNGAISINGDRVTDLNFVINPSDEFDGKFVVIRKGKKNYFLAKVID

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	34	CD1	23	4	21[C], 1[I], 1[O],
TYR	34	CZ	25	4	1[I], 23[C], 1[O],
TYR	34	CE2	20	4	1[O], 1[I], 18[C],
TYR	34	CE1	27	4	1[I], 25[C], 1[O],
TYR	34	CG	17	4	1[I], 15[C], 1[O],
TYR	34	CD2	17	4	1[O], 15[C], 1[I],
CYS	35	SG	55	4	1[I], 3[N], 38[C], 1[P], 1[S], 11[O],
VAL	37	CG1	49	4	1[P], 1[S], 15[O], 2[N], 30[C],
VAL	37	CG2	56	4	15[O], 1[S], 1[P], 36[C], 3[N],
ASP	38	OD2	56	4	37[C], 4[N], 13[O], 1[S], 1[P],
ASP	38	CG	56	4	37[C], 4[N], 13[O], 1[S], 1[P],
ASP	38	OD1	55	4	4[N], 36[C], 1[P], 1[S], 13[O],
PRO	39	CG	3	4	2[O], 1[C],
PRO	39	CD	22	4	16[C], 4[O], 1[S], 1[P],
THR	40	OG1	15	4	10[O], 1[S], 1[P], 2[C], 1[N],
THR	40	CG2	18	4	5[C], 1[N], 10[O], 1[S], 1[P],
MET	44	CE	7	4	3[O], 4[C],
MET	44	CG	3	4	1[C], 2[O],
HIS	45	NE2	38	4	8[O], 1[P], 1[S], 18[C], 10[N],
HIS	45	CG	20	4	3[O], 10[C], 7[N],
HIS	45	CD2	24	4	5[O], 1[S], 1[P], 10[C], 7[N],
HIS	45	ND1	30	4	10[N], 15[C], 5[O],
HIS	45	CE1	39	4	8[O], 1[S], 1[P], 19[C], 10[N],
ILE	46	CG1	6	4	4[N], 2[C],
ILE	46	CG2	12	4	6[N], 6[C],
HIS	48	NE2	48	4	1[P], 1[S], 15[O], 9[N], 22[C],
HIS	48	CD2	50	4	24[C], 10[N], 14[O], 1[S], 1[P],
HIS	48	CE1	52	4	26[C], 9[N], 15[O], 1[S], 1[P],
HIS	48	ND1	47	4	23[C], 9[N], 13[O], 1[S], 1[P],
HIS	48	CG	50	4	15[O], 1[S], 1[P], 22[C], 11[N],
ILE	50	CG1	23	4	10[N], 11[C], 2[O],
ILE	50	CG2	21	4	3[O], 8[N], 10[C],
ILE	50	CD1	23	4	1[O], 10[N], 12[C],
PRO	51	CG	45	4	12[O], 1[S], 1[P], 20[C], 11[N],
PRO	51	CD	38	4	10[N], 20[C], 8[O],
PHE	52	CZ	1	4	1[O],
PHE	52	CE1	1	4	1[O],
MET	54	CE	1	4	1[O],
MET	54	SD	1	4	1[O],
MET	55	SD	1	4	1[I],
LEU	68	CD1	26	4	24[C], 1[I], 1[O],
LEU	68	CG	29	4	27[C], 1[I], 1[O],
LEU	68	CD2	33	4	1[O], 1[I], 2[N], 29[C],
THR	73	OG1	46	4	35[C], 4[N], 1[I], 6[O],
THR	73	CG2	39	4	3[O], 33[C], 3[N],
ASP	78	OD1	40	4	9[O], 1[S], 1[P], 25[C], 4[N],
ASP	78	OD2	61	4	4[N], 39[C], 1[P], 1[S], 16[O],
ASP	78	CG	51	4	1[P], 1[S], 13[O], 4[N], 32[C],
PRO	79	CD	7	4	3[N], 1[C], 3[O],
SER	80	OG	18	4	4[N], 8[C], 6[O],
ARG	82	CD	2	4	2[O],
ARG	82	CZ	6	4	4[O], 2[C],
ARG	82	CG	2	4	2[O],
ARG	82	NE	6	4	2[C], 4[O],
ARG	86	CD	1	4	1[O],
ARG	86	CZ	14	4	3[C], 1[N], 8[O], 1[S], 1[P],
ARG	86	NE	5	4	4[O], 1[C],
LEU	101	CD1	1	4	1[O],
LEU	101	CD2	3	4	2[O], 1[S],
LEU	101	CG	1	4	1[O],
VAL	118	CG2	4	4	1[O], 1[I], 2[C],
ASN	120	OD1	19	4	18[C], 1[O],
ASN	120	CG	25	4	1[O], 24[C],
ASN	120	ND2	32	4	1[O], 1[I], 3[N], 27[C],
TRP	123	CE2	5	4	1[O], 4[C],
TRP	123	CZ2	9	4	8[C], 1[O],
TRP	123	NE1	3	4	1[O], 2[C],
LEU	124	CD1	4	4	4[C],
ILE	150	CD1	2	4	1[O], 1[N],
TYR	166	CD1	39	4	32[C], 3[N], 4[O],
TYR	166	CE1	48	4	7[O], 1[S], 1[P], 35[C], 4[N],
TYR	166	CD2	34	4	4[O], 27[C], 3[N],
TYR	166	CZ	51	4	35[C], 4[N], 10[O], 1[S], 1[P],
TYR	166	CG	28	4	3[O], 3[N], 22[C],
TYR	166	CE2	48	4	9[O], 35[C], 4[N],
LEU	169	CG	1	4	1[C],
LEU	169	CD1	1	4	1[C],
GLN	170	CD	50	4	9[O], 4[N], 1[I], 36[C],
GLN	170	CG	44	4	35[C], 3[N], 1[I], 5[O],
GLN	170	OE1	55	4	1[I], 4[N], 37[C], 1[P], 1[S], 11[O],
GLN	170	NE2	54	4	12[O], 4[N], 1[I], 37[C],
ILE	172	CG1	1	4	1[O],
ASP	173	CG	25	4	23[C], 1[I], 1[O],
ASP	173	OD2	31	4	1[O], 27[C], 2[N], 1[I],
ASP	173	OD1	25	4	1[O], 1[N], 1[I], 22[C],
PHE	174	CE2	1	4	1[I],
PHE	174	CG	3	4	1[O], 1[I], 1[C],
PHE	174	CD2	2	4	1[O], 1[I],
PHE	174	CE1	1	4	1[I],
PHE	174	CZ	1	4	1[I],
PHE	174	CD1	2	4	1[I], 1[O],
LEU	177	CG	5	4	1[O], 1[I], 3[C],
LEU	177	CD2	2	4	1[I], 1[O],
LEU	177	CD1	15	4	1[O], 1[I], 13[C],
VAL	183	CG1	1	4	1[I],
GLN	186	OE1	39	4	3[O], 1[I], 3[N], 32[C],
GLN	186	CG	22	4	3[O], 1[I], 18[C],
GLN	186	CD	32	4	28[C], 2[N], 1[I], 1[O],
GLN	186	NE2	26	4	1[I], 1[N], 23[C], 1[O],
ILE	187	CG2	1	4	1[O],
ILE	187	CD1	1	4	1[O],
ILE	187	CG1	2	4	1[O], 1[I],
ASP	191	CG	60	4	1[P], 1[S], 16[O], 14[N], 28[C],
ASP	191	OD2	63	4	1[P], 1[S], 18[O], 14[N], 29[C],
ASP	191	OD1	62	4	30[C], 14[N], 16[O], 1[S], 1[P],
GLN	192	NE2	70	4	42[C], 8[N], 18[O], 1[S], 1[P],
GLN	192	CD	75	4	48[C], 6[N], 1[I], 18[O], 1[S], 1[P],
GLN	192	OE1	71	4	1[P], 1[S], 19[O], 1[I], 4[N], 45[C],
GLN	192	CG	73	4	44[C], 1[I], 8[N], 18[O], 1[S], 1[P],
ASN	195	OD1	11	4	7[C], 3[N], 1[O],
ASN	195	CG	41	4	3[N], 33[C], 5[O],
ASN	195	ND2	45	4	6[O], 4[N], 35[C],
ILE	196	CG2	1	4	1[I],
ILE	196	CD1	14	4	4[O], 9[C], 1[I],
ILE	196	CG1	16	4	2[O], 1[N], 1[I], 12[C],
THR	217	CG2	2	4	2[O],
ILE	218	CG2	21	4	12[C], 4[N], 5[O],
ILE	218	CD1	22	4	3[O], 12[C], 7[N],
ILE	218	CG1	20	4	3[O], 11[C], 6[N],
PRO	219	CD	6	4	2[C], 4[N],
PRO	219	CG	5	4	3[N], 2[C],
LEU	220	CD2	32	4	5[O], 10[N], 17[C],
LEU	220	CD1	31	4	4[O], 10[N], 17[C],
LEU	220	CG	30	4	16[C], 10[N], 4[O],
MET	221	CE	7	4	4[N], 3[C],
MET	221	SD	9	4	5[N], 4[C],
MET	221	CG	14	4	6[N], 8[C],
LEU	222	CD2	4	4	1[C], 3[N],
LEU	222	CG	4	4	1[C], 3[N],
PHE	268	CZ	9	4	5[N], 4[C],
PHE	268	CE2	2	4	1[N], 1[C],
PHE	268	CE1	4	4	2[C], 2[N],
Total = 132


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