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: IPR_A_9(1RQJ) / Model_63(1RQJ/A) = [4.9]	Download	644.85	16.95	MVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEAYREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEHAIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ
Complex: RIS_A_10(1RQJ) / Model_63(1RQJ/A) = [3.8]	Download	572.71	9.04	MVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEAYREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEHAIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ
Complex: DST_D_11(3KRF) / Model_46(3KRF/D) = [3.7]	Download	674.26	7.46	MVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEAYREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEHAIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ
Complex: IPE_B_7(3OYR) / Model_71(3OYR/B) = [3.5]	Download	698.27	4.43	MVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEAYREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEHAIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ
Consensus [pKd Mean = 3.97]	-	647 (s=47)	9 (s=4)	MVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEAYREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEHAIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	46	N	1	4	1[O],
GLY	46	C	5	4	1[P], 4[O],
GLY	46	O	5	4	1[P], 4[O],
GLY	46	CA	4	4	3[O], 1[P],
GLY	47	O	7	4	5[O], 2[P],
GLY	47	C	8	4	6[O], 2[P],
GLY	47	N	7	4	2[P], 5[O],
GLY	47	CA	9	4	7[O], 2[P],
LYS	48	CE	11	4	7[O], 2[C], 2[P],
LYS	48	CB	9	4	2[P], 7[O],
LYS	48	O	5	4	1[P], 4[O],
LYS	48	C	8	4	2[P], 6[O],
LYS	48	CA	9	4	7[O], 2[P],
LYS	48	NZ	14	4	8[O], 4[C], 2[P],
LYS	48	CD	9	4	7[O], 2[P],
LYS	48	N	9	4	7[O], 2[P],
LYS	48	CG	9	4	2[P], 7[O],
ARG	49	CG	3	4	1[P], 2[O],
ARG	49	CZ	4	4	1[P], 3[O],
ARG	49	CB	4	4	3[O], 1[P],
ARG	49	CA	7	4	5[O], 2[P],
ARG	49	C	6	4	2[P], 4[O],
ARG	49	CD	3	4	2[O], 1[P],
ARG	49	N	9	4	7[O], 2[P],
ARG	49	O	3	4	3[O],
ARG	49	NE	3	4	2[O], 1[P],
MET	50	CG	8	4	2[P], 6[O],
MET	50	CE	4	4	1[P], 3[O],
MET	50	N	9	4	2[P], 7[O],
MET	50	C	4	4	1[P], 3[O],
MET	50	SD	8	4	2[P], 6[O],
MET	50	CB	8	4	2[P], 6[O],
MET	50	O	1	4	1[O],
MET	50	CA	6	4	2[P], 4[O],
ARG	51	CA	1	4	1[O],
ARG	51	NE	20	4	6[O], 1[N], 2[P], 11[C],
ARG	51	CG	6	4	1[P], 2[C], 3[O],
ARG	51	CB	2	4	2[O],
ARG	51	CZ	23	4	8[O], 1[N], 12[C], 2[P],
ARG	51	N	4	4	3[O], 1[P],
ARG	51	CD	12	4	5[O], 5[C], 2[P],
PRO	52	CD	2	4	2[O],
GLU	78	OE2	8	4	6[O], 2[P],
GLU	78	OE1	8	4	6[O], 2[P],
GLU	78	CD	6	4	1[P], 5[O],
GLU	78	CG	1	4	1[O],
GLU	78	CB	1	4	1[O],
GLU	78	O	1	4	1[O],
LEU	80	O	6	4	6[C],
LEU	80	C	2	4	2[C],
HIS	81	CB	13	4	2[P], 7[C], 4[O],
HIS	81	CA	15	4	13[C], 2[O],
HIS	81	CD2	24	4	9[O], 1[N], 2[P], 12[C],
HIS	81	ND1	24	4	2[P], 14[C], 8[O],
HIS	81	CE1	31	4	18[C], 2[P], 11[O],
HIS	81	C	15	4	3[O], 12[C],
HIS	81	O	24	4	1[P], 1[N], 19[C], 3[O],
HIS	81	N	2	4	2[C],
HIS	81	NE2	33	4	3[P], 1[N], 18[C], 11[O],
HIS	81	CG	26	4	2[P], 1[N], 16[C], 7[O],
THR	82	N	2	4	1[O], 1[C],
THR	82	CA	2	4	1[O], 1[C],
THR	82	O	1	4	1[C],
THR	82	OG1	1	4	1[O],
THR	82	C	1	4	1[C],
THR	82	CB	1	4	1[O],
ALA	83	O	6	4	6[C],
ALA	83	C	7	4	7[C],
ALA	83	CA	1	4	1[C],
ALA	83	N	1	4	1[C],
THR	84	O	32	4	10[O], 1[S], 1[N], 18[C], 2[P],
THR	84	C	23	4	19[C], 1[N], 2[O], 1[S],
THR	84	CB	21	4	1[S], 1[N], 19[C],
THR	84	CG2	25	4	3[O], 1[N], 1[P], 20[C],
THR	84	N	11	4	11[C],
THR	84	CA	16	4	15[C], 1[N],
THR	84	OG1	20	4	17[C], 1[N], 1[S], 1[O],
LEU	85	C	23	4	2[P], 14[C], 7[O],
LEU	85	CG	48	4	6[P], 1[N], 22[C], 18[O], 1[S],
LEU	85	CD2	58	4	22[C], 1[N], 8[P], 26[O], 1[S],
LEU	85	CD1	39	4	5[P], 1[N], 19[C], 14[O],
LEU	85	CA	39	4	4[P], 1[N], 21[C], 12[O], 1[S],
LEU	85	CB	42	4	5[P], 1[N], 20[C], 1[S], 15[O],
LEU	85	O	25	4	9[O], 13[C], 3[P],
LEU	85	N	30	4	1[P], 1[N], 21[C], 1[S], 6[O],
VAL	86	N	10	4	10[C],
VAL	86	C	1	4	1[C],
VAL	86	CA	1	4	1[C],
HIS	87	CB	4	4	4[C],
HIS	87	O	3	4	3[C],
HIS	87	N	5	4	5[C],
HIS	87	CA	4	4	4[C],
HIS	87	C	9	4	9[C],
ASP	88	C	33	4	6[P], 14[C], 1[S], 12[O],
ASP	88	CB	46	4	20[O], 1[S], 1[N], 18[C], 6[P],
ASP	88	OD1	48	4	20[O], 1[S], 1[N], 6[P], 20[C],
ASP	88	CG	47	4	1[S], 20[O], 1[N], 19[C], 6[P],
ASP	88	N	21	4	14[C], 1[S], 6[O],
ASP	88	O	27	4	6[P], 11[C], 9[O], 1[S],
ASP	88	OD2	46	4	18[C], 1[N], 6[P], 20[O], 1[S],
ASP	88	CA	37	4	17[C], 1[N], 6[P], 12[O], 1[S],
ASP	89	OD2	20	4	4[P], 5[C], 11[O],
ASP	89	N	23	4	9[O], 11[C], 3[P],
ASP	89	O	1	4	1[O],
ASP	89	C	3	4	3[O],
ASP	89	CG	22	4	3[P], 7[C], 12[O],
ASP	89	OD1	23	4	5[P], 6[C], 12[O],
ASP	89	CA	15	4	7[O], 5[C], 3[P],
ASP	89	CB	7	4	5[O], 1[P], 1[C],
VAL	91	C	1	4	1[O],
VAL	91	CB	1	4	1[O],
VAL	91	CG1	6	4	2[O], 1[S], 2[C], 1[P],
ASP	92	N	4	4	4[O],
ASP	92	CA	5	4	1[P], 4[O],
ASP	92	O	2	4	2[O],
ASP	92	OD2	22	4	1[S], 11[O], 6[C], 4[P],
ASP	92	CG	22	4	12[O], 1[S], 5[C], 4[P],
ASP	92	CB	17	4	1[S], 10[O], 2[C], 4[P],
ASP	92	C	2	4	2[O],
ASP	92	OD1	23	4	1[S], 12[O], 6[C], 4[P],
GLU	93	C	1	4	1[O],
GLU	93	OE1	1	4	1[O],
GLU	93	CB	1	4	1[O],
SER	94	N	4	4	4[O],
SER	94	OG	26	4	15[O], 6[C], 5[P],
SER	94	O	2	4	2[O],
SER	94	C	2	4	2[O],
SER	94	CA	5	4	1[P], 4[O],
SER	94	CB	21	4	13[O], 4[C], 4[P],
LEU	96	C	1	4	1[O],
LEU	96	O	11	4	8[O], 3[P],
ARG	97	CG	18	4	11[O], 3[C], 4[P],
ARG	97	CD	25	4	5[P], 5[C], 15[O],
ARG	97	NE	38	4	19[O], 11[C], 8[P],
ARG	97	CZ	51	4	8[P], 18[C], 1[S], 24[O],
ARG	97	CB	10	4	8[O], 2[P],
ARG	97	O	1	4	1[O],
ARG	97	C	2	4	1[O], 1[P],
ARG	97	CA	6	4	6[O],
ARG	98	CD	6	4	4[O], 2[P],
ARG	98	C	1	4	1[O],
ARG	98	NE	10	4	2[P], 1[C], 7[O],
ARG	98	N	6	4	1[P], 5[O],
ARG	98	CG	7	4	2[P], 5[O],
ARG	98	CZ	10	4	2[P], 1[C], 7[O],
ARG	98	O	1	4	1[O],
ARG	98	CA	5	4	4[O], 1[P],
ARG	98	CB	5	4	4[O], 1[P],
GLY	99	N	1	4	1[O],
ILE	146	N	4	4	4[C],
ILE	146	CB	12	4	11[C], 1[N],
ILE	146	CD1	11	4	10[C], 1[N],
ILE	146	CG1	12	4	11[C], 1[N],
ILE	146	CG2	17	4	1[N], 16[C],
ILE	146	O	13	4	1[N], 12[C],
ILE	146	C	9	4	1[N], 8[C],
ILE	146	CA	9	4	1[N], 8[C],
ALA	147	CA	3	4	3[C],
ALA	147	O	1	4	1[C],
ALA	147	C	1	4	1[C],
ALA	147	N	6	4	6[C],
GLY	149	C	8	4	6[C], 1[N], 1[O],
GLY	149	CA	6	4	1[N], 5[C],
GLY	149	O	8	4	5[C], 1[N], 1[S], 1[O],
GLY	149	N	2	4	2[C],
GLU	150	OE2	25	4	1[S], 6[O], 1[P], 16[C], 1[N],
GLU	150	CG	23	4	1[S], 5[O], 1[N], 16[C],
GLU	150	CD	24	4	1[N], 1[P], 16[C], 1[S], 5[O],
GLU	150	C	5	4	5[C],
GLU	150	O	3	4	3[C],
GLU	150	OE1	22	4	1[N], 1[P], 14[C], 1[S], 5[O],
GLU	150	CB	18	4	15[C], 1[N], 1[O], 1[S],
GLU	150	CA	17	4	1[S], 1[O], 1[N], 14[C],
GLU	150	N	13	4	1[O], 1[S], 1[N], 10[C],
GLN	153	CG	25	4	3[P], 1[N], 12[C], 8[O], 1[S],
GLN	153	CB	16	4	7[C], 1[N], 2[P], 5[O], 1[S],
GLN	153	NE2	39	4	16[O], 1[S], 1[N], 16[C], 5[P],
GLN	153	OE1	37	4	16[C], 1[N], 5[P], 14[O], 1[S],
GLN	153	CA	1	4	1[O],
GLN	153	CD	37	4	1[S], 14[O], 1[N], 16[C], 5[P],
LEU	154	CD1	1	4	1[O],
LEU	154	CD2	1	4	1[O],
ILE	170	O	6	4	4[C], 1[N], 1[O],
ILE	170	CG2	6	4	2[C], 1[S], 3[O],
ILE	170	C	1	4	1[C],
ILE	171	CA	5	4	2[O], 1[N], 2[C],
ILE	171	O	7	4	6[C], 1[N],
ILE	171	CG2	4	4	2[O], 2[C],
ILE	171	CB	1	4	1[O],
ILE	171	C	1	4	1[N],
ILE	171	CG1	1	4	1[O],
GLY	173	O	7	4	6[C], 1[N],
GLY	173	C	7	4	1[N], 6[C],
LYS	174	CA	21	4	17[C], 1[N], 2[O], 1[S],
LYS	174	CG	37	4	3[P], 1[N], 21[C], 11[O], 1[S],
LYS	174	NZ	49	4	21[C], 1[N], 6[P], 1[S], 20[O],
LYS	174	C	26	4	1[N], 1[P], 20[C], 3[O], 1[S],
LYS	174	N	14	4	2[O], 1[S], 1[N], 10[C],
LYS	174	CD	38	4	20[C], 1[N], 5[P], 11[O], 1[S],
LYS	174	CE	45	4	21[C], 1[N], 6[P], 16[O], 1[S],
LYS	174	CB	31	4	3[P], 1[N], 19[C], 7[O], 1[S],
LYS	174	O	30	4	1[S], 4[O], 1[N], 21[C], 3[P],
THR	175	N	24	4	19[C], 1[N], 1[S], 3[O],
THR	175	C	14	4	12[C], 1[N], 1[O],
THR	175	CG2	31	4	19[C], 1[N], 2[P], 1[S], 8[O],
THR	175	CB	32	4	1[S], 6[O], 1[N], 22[C], 2[P],
THR	175	CA	24	4	19[C], 1[N], 3[O], 1[S],
THR	175	O	11	4	1[N], 10[C],
THR	175	OG1	43	4	1[S], 14[O], 1[N], 22[C], 5[P],
SER	176	N	8	4	7[C], 1[N],
SER	176	CA	1	4	1[C],
LEU	178	CB	7	4	6[C], 1[N],
LEU	178	CD2	11	4	1[N], 10[C],
LEU	178	CG	4	4	4[C],
PHE	179	N	1	4	1[C],
PHE	179	CB	1	4	1[C],
GLY	207	O	3	4	3[C],
ALA	209	O	1	4	1[C],
PHE	210	N	1	4	1[C],
PHE	210	CB	9	4	1[P], 5[C], 3[O],
PHE	210	CD1	10	4	4[O], 5[C], 1[P],
PHE	210	CE2	23	4	13[O], 1[N], 7[C], 2[P],
PHE	210	CA	5	4	2[O], 3[C],
PHE	210	CE1	13	4	2[P], 5[C], 6[O],
PHE	210	O	10	4	1[P], 5[C], 4[O],
PHE	210	CZ	16	4	9[O], 5[C], 2[P],
PHE	210	C	8	4	3[O], 5[C],
PHE	210	CG	10	4	1[P], 5[C], 4[O],
PHE	210	CD2	14	4	1[P], 1[N], 6[C], 6[O],
GLN	211	CG	29	4	3[P], 1[N], 13[C], 11[O], 1[S],
GLN	211	CD	46	4	1[S], 18[O], 1[N], 20[C], 6[P],
GLN	211	NE2	48	4	20[C], 1[N], 6[P], 20[O], 1[S],
GLN	211	CB	20	4	2[P], 1[N], 10[C], 1[S], 6[O],
GLN	211	C	8	4	5[O], 3[C],
GLN	211	O	14	4	4[C], 2[P], 8[O],
GLN	211	CA	16	4	2[P], 1[N], 7[C], 6[O],
GLN	211	N	7	4	5[C], 1[N], 1[O],
GLN	211	OE1	51	4	7[P], 1[N], 22[C], 1[S], 20[O],
ILE	212	N	1	4	1[C],
ILE	213	C	1	4	1[C],
ILE	213	CG2	1	4	1[O],
ILE	213	CB	1	4	1[C],
ILE	213	N	1	4	1[C],
ILE	213	CA	1	4	1[C],
ILE	213	O	1	4	1[C],
ASP	214	OD2	49	4	23[O], 1[S], 1[N], 7[P], 17[C],
ASP	214	OD1	48	4	1[S], 24[O], 1[N], 14[C], 8[P],
ASP	214	O	22	4	5[P], 2[C], 15[O],
ASP	214	CG	46	4	13[C], 1[N], 7[P], 24[O], 1[S],
ASP	214	CA	28	4	6[P], 6[C], 16[O],
ASP	214	CB	41	4	7[P], 1[N], 10[C], 22[O], 1[S],
ASP	214	C	24	4	5[P], 4[C], 15[O],
ASP	214	N	8	4	3[C], 5[O],
ASP	215	C	3	4	3[O],
ASP	215	CB	5	4	1[P], 4[O],
ASP	215	CA	10	4	8[O], 2[P],
ASP	215	CG	14	4	11[O], 3[P],
ASP	215	O	3	4	3[O],
ASP	215	N	15	4	10[O], 3[P], 2[C],
ASP	215	OD2	7	4	2[P], 5[O],
ASP	215	OD1	25	4	6[P], 4[C], 14[O], 1[S],
LEU	217	C	1	4	1[O],
LEU	217	CB	1	4	1[O],
LEU	217	CG	1	4	1[O],
LEU	217	CD1	1	4	1[O],
ASP	218	N	5	4	5[O],
ASP	218	CB	15	4	6[P], 9[O],
ASP	218	OD2	19	4	13[O], 1[C], 5[P],
ASP	218	CA	6	4	6[O],
ASP	218	C	1	4	1[O],
ASP	218	OD1	19	4	5[P], 14[O],
ASP	218	CG	24	4	6[P], 1[C], 17[O],
LEU	226	O	7	4	1[P], 6[O],
LEU	226	CG	1	4	1[O],
LEU	226	C	1	4	1[O],
LEU	226	CB	1	4	1[O],
LEU	226	CD1	2	4	2[O],
GLY	227	C	1	4	1[O],
GLY	227	CA	1	4	1[O],
GLY	227	O	1	4	1[O],
LYS	228	CB	15	4	3[P], 12[O],
LYS	228	O	3	4	3[O],
LYS	228	CD	37	4	22[O], 7[C], 8[P],
LYS	228	CG	21	4	3[P], 2[C], 16[O],
LYS	228	NZ	49	4	8[P], 13[C], 27[O], 1[S],
LYS	228	CA	12	4	9[O], 3[P],
LYS	228	C	6	4	1[P], 5[O],
LYS	228	CE	40	4	8[P], 8[C], 1[S], 23[O],
LYS	228	N	5	4	5[O],
ASN	229	N	6	4	5[O], 1[P],
ASN	229	CA	3	4	1[P], 2[O],
ASN	229	CB	3	4	1[P], 2[O],
ASN	229	O	12	4	9[O], 3[P],
ASN	229	OD1	1	4	1[O],
ASN	229	CG	1	4	1[O],
ASN	229	C	6	4	1[P], 5[O],
ILE	230	CB	1	4	1[O],
ILE	230	CG1	2	4	1[P], 1[O],
ILE	230	CA	2	4	1[O], 1[P],
ILE	230	C	1	4	1[O],
ILE	230	N	1	4	1[O],
ILE	230	CG2	1	4	1[O],
ILE	230	CD1	5	4	4[O], 1[P],
GLY	231	N	1	4	1[O],
ASP	232	CA	3	4	3[O],
ASP	232	C	5	4	5[O],
ASP	232	N	3	4	3[O],
ASP	232	CB	14	4	3[P], 11[O],
ASP	232	CG	11	4	3[P], 8[O],
ASP	232	OD2	19	4	4[P], 1[C], 14[O],
ASP	232	OD1	5	4	5[O],
ASP	233	CB	14	4	10[O], 4[P],
ASP	233	CA	10	4	9[O], 1[P],
ASP	233	N	10	4	10[O],
ASP	233	OD2	27	4	1[S], 18[O], 2[C], 6[P],
ASP	233	CG	26	4	18[O], 1[S], 1[C], 6[P],
ASP	233	OD1	30	4	1[S], 20[O], 3[C], 6[P],
GLU	236	CD	5	4	1[P], 4[O],
GLU	236	OE1	6	4	4[O], 2[P],
GLU	236	OE2	7	4	5[O], 2[P],
LYS	238	CE	22	4	15[O], 1[S], 2[C], 4[P],
LYS	238	CB	6	4	1[P], 5[O],
LYS	238	CG	9	4	7[O], 2[P],
LYS	238	CD	14	4	9[O], 1[S], 1[C], 3[P],
LYS	238	NZ	24	4	1[S], 14[O], 4[C], 5[P],
THR	240	CB	3	4	3[O],
THR	240	CG2	5	4	4[O], 1[P],
Total = 327


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