Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: TTP_A_9(2OH2) / Model_68(2OH2/A) = [5.3]	Download	1046.90	26.00	MRKIIHIDMDAFYASVELRERPDLRHLPVVISSHHPRAVIAAASYPAREFGLRSAMSMSQARKLCPQVVIIEPNFEKYRAISAQIHSIFQQYTTLIEPLSLDEAYLDVTENLKQIASATEVAMHIREDIFRQTGLTASAGVAPNKFLAKVASDWNKPNGLFVIKPSQVASFIQDLPLKKIPGVGKVTQEKLQQLELHTLGDLQKIEEAVLVHHFGKYGQQLYLYAQGIDNRPVQAERARQQISKETTFDSDFTLAQCQSYWHGLAEKVWQSLEKKQLNARGVNIKLKLKNFQTLQHSKSFKNPIHSQQDLIQVLFLLLNEMHIPENFQFRLIGVLGFINYKLKLTTFSCLYGECCFFIQKNKF
Complex: 1FZ_B_9(4R8U) / Model_5(4R8U/B) = [4.7]	Download	1231.01	23.17	MRKIIHIDMDAFYASVELRERPDLRHLPVVISSHHPRAVIAAASYPAREFGLRSAMSMSQARKLCPQVVIIEPNFEKYRAISAQIHSIFQQYTTLIEPLSLDEAYLDVTENLKQIASATEVAMHIREDIFRQTGLTASAGVAPNKFLAKVASDWNKPNGLFVIKPSQVASFIQDLPLKKIPGVGKVTQEKLQQLELHTLGDLQKIEEAVLVHHFGKYGQQLYLYAQGIDNRPVQAERARQQISKETTFDSDFTLAQCQSYWHGLAEKVWQSLEKKQLNARGVNIKLKLKNFQTLQHSKSFKNPIHSQQDLIQVLFLLLNEMHIPENFQFRLIGVLGFINYKLKLTTFSCLYGECCFFIQKNKF
Complex: DGT_A_7(2W7O) / Model_70(2W7O/A) = [4.6]	Download	1265.97	20.09	MRKIIHIDMDAFYASVELRERPDLRHLPVVISSHHPRAVIAAASYPAREFGLRSAMSMSQARKLCPQVVIIEPNFEKYRAISAQIHSIFQQYTTLIEPLSLDEAYLDVTENLKQIASATEVAMHIREDIFRQTGLTASAGVAPNKFLAKVASDWNKPNGLFVIKPSQVASFIQDLPLKKIPGVGKVTQEKLQQLELHTLGDLQKIEEAVLVHHFGKYGQQLYLYAQGIDNRPVQAERARQQISKETTFDSDFTLAQCQSYWHGLAEKVWQSLEKKQLNARGVNIKLKLKNFQTLQHSKSFKNPIHSQQDLIQVLFLLLNEMHIPENFQFRLIGVLGFINYKLKLTTFSCLYGECCFFIQKNKF
Complex: DZ4_A_10(4IRD) / Model_45(4IRD/A) = [4.4]	Download	1281.01	23.17	MRKIIHIDMDAFYASVELRERPDLRHLPVVISSHHPRAVIAAASYPAREFGLRSAMSMSQARKLCPQVVIIEPNFEKYRAISAQIHSIFQQYTTLIEPLSLDEAYLDVTENLKQIASATEVAMHIREDIFRQTGLTASAGVAPNKFLAKVASDWNKPNGLFVIKPSQVASFIQDLPLKKIPGVGKVTQEKLQQLELHTLGDLQKIEEAVLVHHFGKYGQQLYLYAQGIDNRPVQAERARQQISKETTFDSDFTLAQCQSYWHGLAEKVWQSLEKKQLNARGVNIKLKLKNFQTLQHSKSFKNPIHSQQDLIQVLFLLLNEMHIPENFQFRLIGVLGFINYKLKLTTFSCLYGECCFFIQKNKF
Consensus [pKd Mean = 4.75]	-	1206 (s=93)	23 (s=2)	MRKIIHIDMDAFYASVELRERPDLRHLPVVISSHHPRAVIAAASYPAREFGLRSAMSMSQARKLCPQVVIIEPNFEKYRAISAQIHSIFQQYTTLIEPLSLDEAYLDVTENLKQIASATEVAMHIREDIFRQTGLTASAGVAPNKFLAKVASDWNKPNGLFVIKPSQVASFIQDLPLKKIPGVGKVTQEKLQQLELHTLGDLQKIEEAVLVHHFGKYGQQLYLYAQGIDNRPVQAERARQQISKETTFDSDFTLAQCQSYWHGLAEKVWQSLEKKQLNARGVNIKLKLKNFQTLQHSKSFKNPIHSQQDLIQVLFLLLNEMHIPENFQFRLIGVLGFINYKLKLTTFSCLYGECCFFIQKNKF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	6	ND1	2	4	2[O],
HIS	6	CE1	8	4	7[O], 1[P],
HIS	6	NE2	3	4	3[O],
ILE	7	C	1	4	1[O],
ILE	7	O	3	4	3[O],
ASP	8	N	10	4	1[P], 9[O],
ASP	8	OD1	69	4	12[P], 43[O], 12[C], 2[N],
ASP	8	CA	31	4	10[P], 20[O], 1[C],
ASP	8	O	35	4	9[P], 26[O],
ASP	8	C	45	4	29[O], 11[P], 3[C], 2[N],
ASP	8	CG	59	4	2[N], 6[C], 39[O], 12[P],
ASP	8	CB	49	4	3[C], 2[N], 32[O], 12[P],
ASP	8	OD2	63	4	2[N], 9[C], 12[P], 40[O],
MET	9	CE	1	4	1[O],
MET	9	CA	50	4	4[C], 2[N], 33[O], 11[P],
MET	9	CG	22	4	5[C], 15[O], 2[P],
MET	9	N	46	4	2[N], 3[C], 30[O], 11[P],
MET	9	CB	52	4	30[O], 11[P], 2[N], 9[C],
MET	9	C	60	4	11[P], 38[O], 2[N], 9[C],
MET	9	O	68	4	2[N], 11[C], 12[P], 43[O],
MET	9	SD	3	4	3[O],
ASP	10	CB	34	4	8[P], 26[O],
ASP	10	OD1	30	4	7[P], 23[O],
ASP	10	OD2	22	4	5[P], 17[O],
ASP	10	CA	48	4	11[P], 32[O], 2[N], 3[C],
ASP	10	O	50	4	10[P], 30[O], 2[N], 8[C],
ASP	10	CG	30	4	8[P], 22[O],
ASP	10	N	49	4	2[N], 3[C], 11[P], 33[O],
ASP	10	C	58	4	2[N], 9[C], 11[P], 36[O],
ALA	11	C	69	4	37[O], 11[P], 2[N], 19[C],
ALA	11	N	69	4	2[N], 15[C], 12[P], 40[O],
ALA	11	O	60	4	13[C], 2[N], 35[O], 10[P],
ALA	11	CA	71	4	2[N], 16[C], 11[P], 42[O],
ALA	11	CB	54	4	2[N], 9[C], 11[P], 32[O],
PHE	12	CD2	48	4	18[C], 4[N], 20[O], 6[P],
PHE	12	CE2	27	4	15[C], 12[O],
PHE	12	O	32	4	3[P], 15[O], 14[C],
PHE	12	C	56	4	16[C], 2[N], 9[P], 29[O],
PHE	12	CG	55	4	4[N], 15[C], 29[O], 7[P],
PHE	12	CE1	17	4	8[O], 9[C],
PHE	12	N	77	4	21[C], 4[N], 41[O], 11[P],
PHE	12	CD1	33	4	17[O], 3[P], 12[C], 1[N],
PHE	12	CZ	16	4	7[O], 9[C],
PHE	12	CA	67	4	17[C], 3[N], 36[O], 11[P],
PHE	12	CB	76	4	11[P], 38[O], 6[N], 21[C],
TYR	13	O	12	4	6[C], 6[O],
TYR	13	CE2	65	4	12[N], 31[C], 18[O], 4[P],
TYR	13	CA	40	4	18[C], 4[N], 15[O], 3[P],
TYR	13	N	62	4	8[P], 28[O], 20[C], 6[N],
TYR	13	CD2	65	4	11[N], 31[C], 19[O], 4[P],
TYR	13	CE1	67	4	2[P], 19[O], 12[N], 34[C],
TYR	13	C	24	4	3[P], 8[O], 13[C],
TYR	13	CG	63	4	3[P], 19[O], 11[N], 30[C],
TYR	13	CB	55	4	3[P], 18[O], 8[N], 26[C],
TYR	13	CZ	65	4	35[C], 12[N], 18[O],
TYR	13	CD1	61	4	2[P], 19[O], 9[N], 31[C],
ALA	14	CB	18	4	5[C], 10[O], 3[P],
ALA	14	C	6	4	6[O],
ALA	14	CA	12	4	5[C], 6[O], 1[P],
ALA	14	N	30	4	13[C], 14[O], 3[P],
SER	15	N	12	4	3[P], 9[O],
SER	15	CA	5	4	5[O],
SER	15	OG	15	4	11[O], 4[P],
SER	15	CB	14	4	1[P], 13[O],
VAL	16	CG2	3	4	3[O],
VAL	16	N	3	4	3[O],
VAL	16	CB	1	4	1[O],
ILE	31	CA	4	4	3[C], 1[O],
ILE	31	CD1	6	4	3[O], 3[C],
ILE	31	C	7	4	2[O], 1[N], 4[C],
ILE	31	CB	15	4	5[O], 1[N], 9[C],
ILE	31	O	25	4	4[O], 7[N], 14[C],
ILE	31	CG2	15	4	4[O], 2[N], 9[C],
ILE	31	CG1	8	4	3[O], 5[C],
ILE	31	N	4	4	3[C], 1[O],
SER	32	CA	1	4	1[C],
VAL	39	C	9	4	4[N], 3[C], 2[O],
VAL	39	CB	9	4	2[O], 4[N], 3[C],
VAL	39	CG1	10	4	4[N], 3[C], 3[O],
VAL	39	O	10	4	3[C], 5[N], 2[O],
VAL	39	CA	2	4	1[C], 1[N],
VAL	39	CG2	18	4	9[C], 6[N], 3[O],
ILE	40	CG2	13	4	1[O], 3[N], 9[C],
ILE	40	O	49	4	5[O], 14[N], 30[C],
ILE	40	N	11	4	4[C], 5[N], 2[O],
ILE	40	CA	23	4	11[C], 8[N], 4[O],
ILE	40	C	47	4	5[O], 14[N], 28[C],
ILE	40	CB	6	4	2[C], 3[N], 1[O],
ALA	41	O	95	4	40[C], 16[N], 33[O], 6[P],
ALA	41	N	55	4	32[C], 14[N], 9[O],
ALA	41	CB	67	4	36[C], 14[N], 17[O],
ALA	41	C	85	4	40[C], 16[N], 23[O], 6[P],
ALA	41	CA	69	4	14[N], 37[C], 18[O],
ALA	42	N	81	4	16[N], 39[C], 23[O], 3[P],
ALA	42	CA	94	4	7[P], 31[O], 40[C], 16[N],
ALA	42	CB	107	4	10[P], 42[O], 15[N], 40[C],
ALA	42	C	56	4	27[C], 11[N], 15[O], 3[P],
ALA	42	O	23	4	8[O], 2[N], 13[C],
ALA	43	CB	4	4	1[C], 3[O],
ALA	43	CA	16	4	3[C], 10[O], 3[P],
ALA	43	N	36	4	14[C], 3[N], 15[O], 4[P],
ALA	43	O	39	4	7[P], 25[O], 5[C], 2[N],
ALA	43	C	20	4	14[O], 4[P], 2[C],
SER	44	CA	6	4	6[O],
SER	44	N	5	4	5[O],
SER	44	C	3	4	3[O],
SER	44	O	1	4	1[O],
TYR	45	CD1	14	4	3[P], 11[O],
TYR	45	CE2	28	4	21[O], 7[P],
TYR	45	CZ	27	4	6[P], 21[O],
TYR	45	CG	12	4	2[P], 10[O],
TYR	45	N	4	4	1[P], 3[O],
TYR	45	CB	2	4	2[O],
TYR	45	CA	2	4	2[O],
TYR	45	CD2	19	4	15[O], 4[P],
TYR	45	CE1	22	4	16[O], 6[P],
ARG	48	CZ	56	4	2[N], 5[C], 37[O], 12[P],
ARG	48	CD	25	4	1[C], 1[N], 7[P], 16[O],
ARG	48	CG	13	4	1[P], 12[O],
ARG	48	NE	39	4	28[O], 8[P], 1[C], 2[N],
ARG	53	O	12	4	3[N], 7[C], 2[O],
ARG	53	CB	1	4	1[O],
ARG	53	C	17	4	5[N], 10[C], 2[O],
ARG	53	CA	3	4	1[C], 2[O],
SER	54	C	48	4	14[N], 25[C], 9[O],
SER	54	N	51	4	23[C], 14[N], 13[O], 1[P],
SER	54	CA	69	4	34[C], 16[N], 17[O], 2[P],
SER	54	O	31	4	3[O], 19[C], 9[N],
SER	54	OG	108	4	11[P], 41[O], 40[C], 16[N],
SER	54	CB	97	4	16[N], 39[C], 34[O], 8[P],
ALA	55	CB	37	4	4[O], 12[N], 21[C],
ALA	55	O	12	4	2[O], 5[C], 5[N],
ALA	55	CA	39	4	5[O], 21[C], 13[N],
ALA	55	N	47	4	7[O], 14[N], 26[C],
ALA	55	C	19	4	9[C], 7[N], 3[O],
MET	56	N	12	4	2[O], 4[C], 6[N],
MET	56	CA	2	4	1[N], 1[O],
PRO	73	CB	1	4	1[O],
PHE	75	CD2	5	4	1[N], 2[C], 2[O],
PHE	75	CE2	12	4	3[O], 3[N], 6[C],
PHE	75	CE1	1	4	1[N],
PHE	75	CZ	7	4	1[N], 4[C], 2[O],
TYR	78	CD2	8	4	4[O], 4[C],
TYR	78	CG	8	4	3[O], 5[C],
TYR	78	CE2	6	4	3[C], 3[O],
TYR	78	CE1	12	4	4[O], 8[C],
TYR	78	CD1	14	4	5[O], 9[C],
TYR	78	CZ	7	4	3[O], 4[C],
TYR	78	CB	3	4	1[C], 2[O],
SER	100	O	1	4	1[C],
SER	100	CA	9	4	4[O], 5[C],
SER	100	C	10	4	6[C], 4[O],
SER	100	CB	30	4	3[P], 11[O], 3[N], 13[C],
SER	100	OG	43	4	18[C], 5[N], 17[O], 3[P],
LEU	101	C	13	4	7[O], 6[C],
LEU	101	O	5	4	5[C],
LEU	101	N	14	4	6[O], 8[C],
LEU	101	CA	10	4	6[C], 4[O],
LEU	101	CD1	12	4	9[C], 3[O],
LEU	101	CB	17	4	12[C], 5[O],
LEU	101	CG	9	4	3[O], 6[C],
ASP	102	N	33	4	13[C], 17[O], 3[P],
ASP	102	OD2	86	4	12[P], 44[O], 24[C], 6[N],
ASP	102	CB	74	4	11[P], 39[O], 3[N], 21[C],
ASP	102	CA	41	4	23[O], 6[P], 11[C], 1[N],
ASP	102	CG	86	4	25[C], 7[N], 42[O], 12[P],
ASP	102	C	30	4	5[P], 19[O], 6[C],
ASP	102	O	31	4	6[C], 1[N], 7[P], 17[O],
ASP	102	OD1	86	4	26[C], 8[N], 40[O], 12[P],
GLU	103	OE1	52	4	13[C], 1[N], 29[O], 9[P],
GLU	103	CD	39	4	2[N], 8[C], 6[P], 23[O],
GLU	103	CG	35	4	7[C], 1[N], 6[P], 21[O],
GLU	103	CA	9	4	3[C], 6[O],
GLU	103	N	19	4	3[P], 11[O], 5[C],
GLU	103	OE2	30	4	4[C], 2[N], 5[P], 19[O],
GLU	103	CB	19	4	3[C], 13[O], 3[P],
THR	136	OG1	4	4	4[O],
THR	136	O	8	4	8[O],
THR	136	C	1	4	1[O],
ALA	137	C	2	4	2[O],
ALA	137	CA	4	4	4[O],
SER	138	N	10	4	10[O],
SER	138	OG	17	4	5[P], 12[O],
SER	138	CB	15	4	5[P], 10[O],
SER	138	O	1	4	1[O],
SER	138	CA	5	4	5[O],
LYS	149	NZ	15	4	1[C], 3[P], 11[O],
LYS	149	CG	2	4	2[O],
LYS	149	CD	1	4	1[O],
LYS	149	O	2	4	2[O],
LYS	149	CE	10	4	1[P], 8[O], 1[C],
SER	152	CB	1	4	1[O],
SER	152	CA	1	4	1[O],
SER	152	OG	7	4	1[P], 6[O],
SER	152	O	14	4	3[P], 11[O],
SER	152	C	4	4	3[O], 1[P],
ASP	153	C	1	4	1[O],
ASP	153	CA	17	4	12[O], 5[P],
ASP	153	OD2	32	4	7[P], 24[O], 1[C],
ASP	153	O	3	4	3[O],
ASP	153	CG	32	4	25[O], 6[P], 1[C],
ASP	153	CB	16	4	12[O], 4[P],
ASP	153	N	6	4	5[O], 1[P],
ASP	153	OD1	41	4	10[P], 29[O], 1[C], 1[N],
LYS	156	NZ	56	4	12[P], 38[O], 2[N], 4[C],
LYS	156	CG	36	4	8[P], 28[O],
LYS	156	CE	49	4	12[P], 35[O], 2[N],
LYS	156	C	14	4	4[P], 10[O],
LYS	156	N	4	4	4[O],
LYS	156	CB	24	4	6[P], 18[O],
LYS	156	CA	15	4	4[P], 11[O],
LYS	156	O	11	4	10[O], 1[P],
LYS	156	CD	47	4	2[N], 1[C], 12[P], 32[O],
PRO	157	N	13	4	9[O], 4[P],
PRO	157	O	1	4	1[O],
PRO	157	CG	10	4	8[O], 2[P],
PRO	157	C	4	4	4[O],
PRO	157	CB	14	4	4[P], 10[O],
PRO	157	CA	14	4	10[O], 4[P],
PRO	157	CD	8	4	6[O], 2[P],
ASN	158	N	4	4	4[O],
Total = 221


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