Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: GG9_A_2(2PQB) / Model_15(2PQB/A) = [9.5]	Download	581.70	-8.31	MQLLQQIHGLRGTVRIPADKSISHRSIMFGAIAEGTTTIQNFLRAEDCLSTLHAFQQLGVEIEEEEEVIKIHGRGSHSFVQPTESIDMGNSGTTIRLLMGILAGQPFTTTLFGDASLSKRPMGRVMEPLREMGADLQGEENDQYLPITVTGTRSLSPIRYNMPVASAQVKSALLFAALQAEGTSVIVEKERSRNHTEEMIRQFGGRITVEDKTIIVTGPQKLTGQQITVPGDISSAAFFLAAGLLVPESQLLLKNVGVNPTRTGILDVLEEMGAAITQTNHNEQNQSADLSVKTSHLKKATIGGEIIPRLIDELPILALVATQAEGITIIKDAEELKVKETNRIDAVAEELQKMGAKIKATADGLIIHGPTPLHGAKVSSRGDHRIGMMLQVAALIADGPCELEGAEAVSISYPAFFDDLAELVSGGEAHG
Complex: RC1_A_2(2PQC) / Model_40(2PQC/A) = [6.9]	Download	593.01	-9.68	MQLLQQIHGLRGTVRIPADKSISHRSIMFGAIAEGTTTIQNFLRAEDCLSTLHAFQQLGVEIEEEEEVIKIHGRGSHSFVQPTESIDMGNSGTTIRLLMGILAGQPFTTTLFGDASLSKRPMGRVMEPLREMGADLQGEENDQYLPITVTGTRSLSPIRYNMPVASAQVKSALLFAALQAEGTSVIVEKERSRNHTEEMIRQFGGRITVEDKTIIVTGPQKLTGQQITVPGDISSAAFFLAAGLLVPESQLLLKNVGVNPTRTGILDVLEEMGAAITQTNHNEQNQSADLSVKTSHLKKATIGGEIIPRLIDELPILALVATQAEGITIIKDAEELKVKETNRIDAVAEELQKMGAKIKATADGLIIHGPTPLHGAKVSSRGDHRIGMMLQVAALIADGPCELEGAEAVSISYPAFFDDLAELVSGGEAHG
Complex: GPJ_A_3(2GGA) / Model_19(2GGA/A) = [5.1]	Download	259.75	-14.41	MQLLQQIHGLRGTVRIPADKSISHRSIMFGAIAEGTTTIQNFLRAEDCLSTLHAFQQLGVEIEEEEEVIKIHGRGSHSFVQPTESIDMGNSGTTIRLLMGILAGQPFTTTLFGDASLSKRPMGRVMEPLREMGADLQGEENDQYLPITVTGTRSLSPIRYNMPVASAQVKSALLFAALQAEGTSVIVEKERSRNHTEEMIRQFGGRITVEDKTIIVTGPQKLTGQQITVPGDISSAAFFLAAGLLVPESQLLLKNVGVNPTRTGILDVLEEMGAAITQTNHNEQNQSADLSVKTSHLKKATIGGEIIPRLIDELPILALVATQAEGITIIKDAEELKVKETNRIDAVAEELQKMGAKIKATADGLIIHGPTPLHGAKVSSRGDHRIGMMLQVAALIADGPCELEGAEAVSISYPAFFDDLAELVSGGEAHG
Complex: S3P_A_2(2GGA) / Model_19(2GGA/A) = [4.6]	Download	547.07	-7.92	MQLLQQIHGLRGTVRIPADKSISHRSIMFGAIAEGTTTIQNFLRAEDCLSTLHAFQQLGVEIEEEEEVIKIHGRGSHSFVQPTESIDMGNSGTTIRLLMGILAGQPFTTTLFGDASLSKRPMGRVMEPLREMGADLQGEENDQYLPITVTGTRSLSPIRYNMPVASAQVKSALLFAALQAEGTSVIVEKERSRNHTEEMIRQFGGRITVEDKTIIVTGPQKLTGQQITVPGDISSAAFFLAAGLLVPESQLLLKNVGVNPTRTGILDVLEEMGAAITQTNHNEQNQSADLSVKTSHLKKATIGGEIIPRLIDELPILALVATQAEGITIIKDAEELKVKETNRIDAVAEELQKMGAKIKATADGLIIHGPTPLHGAKVSSRGDHRIGMMLQVAALIADGPCELEGAEAVSISYPAFFDDLAELVSGGEAHG
Consensus [pKd Mean = 6.53]	-	495 (s=137)	-10 (s=2)	MQLLQQIHGLRGTVRIPADKSISHRSIMFGAIAEGTTTIQNFLRAEDCLSTLHAFQQLGVEIEEEEEVIKIHGRGSHSFVQPTESIDMGNSGTTIRLLMGILAGQPFTTTLFGDASLSKRPMGRVMEPLREMGADLQGEENDQYLPITVTGTRSLSPIRYNMPVASAQVKSALLFAALQAEGTSVIVEKERSRNHTEEMIRQFGGRITVEDKTIIVTGPQKLTGQQITVPGDISSAAFFLAAGLLVPESQLLLKNVGVNPTRTGILDVLEEMGAAITQTNHNEQNQSADLSVKTSHLKKATIGGEIIPRLIDELPILALVATQAEGITIIKDAEELKVKETNRIDAVAEELQKMGAKIKATADGLIIHGPTPLHGAKVSSRGDHRIGMMLQVAALIADGPCELEGAEAVSISYPAFFDDLAELVSGGEAHG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	19	OD1	3	4	3[O],
ASP	19	OD2	7	4	4[C], 3[O],
ASP	19	CG	3	4	3[O],
LYS	20	CD	40	4	22[O], 1[N], 3[P], 14[C],
LYS	20	NZ	65	4	30[C], 3[P], 2[F], 1[N], 29[O],
LYS	20	CE	52	4	1[N], 23[O], 23[C], 2[F], 3[P],
LYS	20	CG	43	4	1[N], 20[O], 19[C], 3[P],
SER	21	OG	52	4	22[O], 1[N], 2[P], 27[C],
ILE	22	CG1	2	4	2[O],
HIS	24	CG	20	4	2[P], 9[C], 9[O],
HIS	24	NE2	41	4	1[N], 21[O], 16[C], 3[P],
HIS	24	CE1	16	4	11[O], 2[P], 3[C],
HIS	24	CD2	41	4	22[O], 16[C], 3[P],
HIS	24	ND1	8	4	2[P], 6[O],
ARG	25	CZ	22	4	6[O], 16[C],
ARG	25	CG	9	4	3[C], 6[O],
ARG	25	CD	12	4	6[O], 6[C],
ARG	25	NE	18	4	12[C], 6[O],
ASP	47	OD1	17	4	12[O], 2[C], 3[P],
ASP	47	CG	23	4	3[P], 6[C], 13[O], 1[N],
ASP	47	OD2	34	4	1[N], 19[O], 10[C], 1[F], 3[P],
ASN	90	CG	11	4	7[O], 1[C], 2[P], 1[F],
ASN	90	ND2	7	4	4[O], 2[P], 1[C],
ASN	90	OD1	28	4	15[O], 1[N], 1[F], 3[P], 8[C],
SER	91	OG	24	4	3[P], 7[C], 13[O], 1[N],
THR	93	OG1	76	4	6[P], 2[F], 30[C], 37[O], 1[N],
THR	93	CG2	55	4	25[C], 1[F], 2[P], 1[N], 26[O],
THR	94	OG1	6	4	2[P], 4[O],
ILE	95	CG1	3	4	3[O],
ILE	95	CD1	4	4	3[O], 1[P],
ARG	96	CG	16	4	4[P], 12[O],
ARG	96	CZ	28	4	18[O], 5[P], 2[F], 3[C],
ARG	96	CD	20	4	15[O], 4[P], 1[F],
ARG	96	NE	18	4	13[O], 1[F], 4[P],
LEU	97	CG	12	4	6[O], 6[C],
LEU	97	CD1	26	4	12[C], 14[O],
LEU	97	CD2	15	4	6[O], 9[C],
SER	116	OG	4	4	3[O], 1[F],
LEU	117	CD2	5	4	4[O], 1[P],
LEU	117	CD1	12	4	8[O], 2[C], 2[P],
LEU	117	CG	5	4	4[O], 1[P],
ARG	120	CD	19	4	5[C], 2[P], 2[F], 1[N], 9[O],
ARG	120	CG	7	4	4[O], 2[F], 1[P],
ARG	120	NE	29	4	1[N], 15[O], 8[C], 2[F], 3[P],
ARG	120	CZ	52	4	15[C], 6[P], 2[F], 1[N], 28[O],
PRO	121	CG	3	4	3[O],
MET	122	CE	2	4	2[O],
ARG	124	CD	14	4	3[P], 11[O],
ARG	124	NE	12	4	9[O], 3[P],
ARG	124	CG	7	4	6[O], 1[P],
ARG	124	CZ	15	4	3[P], 12[O],
VAL	125	CG1	1	4	1[O],
VAL	125	CG2	2	4	2[O],
MET	162	SD	8	4	6[O], 2[P],
MET	162	CE	6	4	4[O], 2[P],
MET	162	CG	2	4	2[O],
VAL	164	CG2	12	4	3[P], 9[O],
SER	166	OG	37	4	18[O], 16[C], 3[P],
GLN	168	OE1	69	4	1[N], 33[O], 28[C], 5[P], 2[F],
GLN	168	NE2	78	4	39[O], 1[N], 6[P], 2[F], 30[C],
GLN	168	CD	73	4	35[O], 1[N], 2[F], 6[P], 29[C],
GLN	168	CG	66	4	1[N], 32[O], 27[C], 5[P], 1[F],
VAL	169	CG1	3	4	3[O],
VAL	169	CG2	12	4	3[P], 9[O],
LYS	170	CE	6	4	6[O],
LYS	170	NZ	1	4	1[O],
SER	171	OG	18	4	9[C], 9[O],
PHE	175	CZ	1	4	1[O],
PHE	175	CE2	3	4	3[O],
SER	192	OG	20	4	3[P], 8[C], 9[O],
ARG	193	NE	49	4	23[O], 3[P], 23[C],
ARG	193	CD	46	4	21[O], 22[C], 3[P],
ARG	193	CG	45	4	21[C], 3[P], 21[O],
ARG	193	CZ	64	4	1[N], 29[O], 29[C], 1[F], 4[P],
HIS	195	CG	12	4	6[C], 6[O],
HIS	195	ND1	4	4	1[C], 3[O],
HIS	195	NE2	17	4	6[O], 11[C],
HIS	195	CE1	6	4	3[C], 3[O],
HIS	195	CD2	18	4	6[O], 12[C],
THR	196	OG1	9	4	3[C], 6[O],
ASP	232	OD2	3	4	3[O],
ASP	232	OD1	4	4	4[O],
ASP	232	CG	3	4	3[O],
SER	234	OG	27	4	12[O], 14[C], 1[P],
PHE	238	CZ	1	4	1[O],
PHE	238	CE1	1	4	1[O],
ARG	262	CZ	30	4	21[C], 9[O],
ARG	262	NE	28	4	21[C], 7[O],
ARG	262	CD	18	4	3[O], 15[C],
ILE	307	CG2	1	4	1[O],
PRO	308	CG	3	4	3[O],
ILE	311	CD1	15	4	9[O], 3[C], 3[P],
ILE	311	CG1	34	4	18[O], 3[P], 1[F], 12[C],
ILE	311	CG2	55	4	4[P], 2[F], 25[C], 23[O], 1[N],
ASP	312	CG	69	4	1[N], 31[O], 29[C], 6[P], 2[F],
ASP	312	OD1	71	4	33[O], 1[N], 6[P], 2[F], 29[C],
ASP	312	OD2	78	4	1[N], 39[O], 30[C], 2[F], 6[P],
GLU	313	OE2	1	4	1[O],
GLU	313	OE1	16	4	3[C], 1[P], 12[O],
GLU	313	CD	2	4	2[O],
PRO	315	CG	2	4	2[O],
PRO	315	CD	2	4	2[O],
GLU	335	OE2	12	4	9[O], 3[P],
GLU	335	OE1	23	4	15[O], 4[C], 1[F], 3[P],
GLU	335	CD	15	4	12[O], 3[P],
GLU	335	CG	16	4	13[O], 3[P],
LEU	336	CD2	2	4	2[O],
VAL	338	CG2	10	4	6[O], 1[F], 3[P],
LYS	339	CG	53	4	18[C], 6[P], 2[F], 1[N], 26[O],
LYS	339	CE	67	4	31[O], 1[N], 6[P], 2[F], 27[C],
LYS	339	NZ	71	4	1[N], 32[O], 30[C], 2[F], 6[P],
LYS	339	CD	68	4	34[O], 1[N], 6[P], 2[F], 25[C],
GLU	340	OE1	43	4	14[C], 2[F], 3[P], 1[N], 23[O],
GLU	340	CD	40	4	21[O], 1[N], 3[P], 2[F], 13[C],
GLU	340	CG	35	4	1[N], 19[O], 10[C], 2[F], 3[P],
GLU	340	OE2	45	4	17[C], 2[F], 3[P], 1[N], 22[O],
ARG	343	NE	30	4	1[N], 16[O], 9[C], 2[F], 2[P],
ARG	343	CG	8	4	1[F], 4[C], 3[O],
ARG	343	CD	19	4	7[C], 2[F], 1[P], 8[O], 1[N],
ARG	343	CZ	39	4	1[N], 20[O], 13[C], 3[P], 2[F],
ASP	383	OD1	19	4	1[P], 1[F], 8[C], 1[N], 8[O],
ASP	383	OD2	11	4	1[F], 1[P], 5[C], 4[O],
ASP	383	CG	12	4	5[O], 1[P], 1[F], 5[C],
HIS	384	NE2	31	4	17[O], 1[N], 3[P], 1[F], 9[C],
HIS	384	CE1	34	4	1[N], 19[O], 9[C], 2[F], 3[P],
HIS	384	CG	15	4	8[O], 1[N], 1[P], 1[F], 4[C],
HIS	384	CD2	16	4	9[O], 1[N], 1[P], 5[C],
HIS	384	ND1	28	4	3[P], 1[F], 9[C], 14[O], 1[N],
ARG	385	NE	40	4	17[C], 2[P], 2[F], 1[N], 18[O],
ARG	385	CD	32	4	2[F], 2[P], 12[C], 15[O], 1[N],
ARG	385	CZ	39	4	2[F], 2[P], 17[C], 17[O], 1[N],
ARG	385	CG	22	4	8[C], 1[F], 1[P], 11[O], 1[N],
MET	388	CE	2	4	2[O],
ILE	411	CG1	14	4	9[O], 2[P], 3[C],
ILE	411	CD1	26	4	1[N], 14[O], 7[C], 1[F], 3[P],
ILE	411	CG2	2	4	2[O],
SER	412	OG	11	4	1[P], 2[C], 8[O],
Total = 137


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