Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C11_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C11_S1
Complex: FAD_L_12(1ZP4) / Model_37(1ZP4/C) = [12.5]	Download	640.88	23.24	MTKRTPISFEFFPPKTDASAEKLRIVHQELQHLNPEFFSITYGAGGSTRERTLAAIEDFNGKGTPVAPHLSCIGDDKTRIAELLDLYKAQGIDRIVALRGDLPSGQVGLGELPYAQDLVRFIREHSGDHFHIEVAAYPEMHPQAESLDSDIQRFIEKVQAGANAGITQFFFNPDSYFYFIERLEKAGINIPVAPGIMPITNASNLIRFADGTGAEIPRWIRKQLQAYGDDSESIKAFGHEVVVKLCERLIAGGAPSLHFYSMNQVEPTRQLVVDLGLN
Complex: C2F_I_9(1ZP4) / Model_37(1ZP4/C) = [5.9]	Download	1448.83	38.33	MTKRTPISFEFFPPKTDASAEKLRIVHQELQHLNPEFFSITYGAGGSTRERTLAAIEDFNGKGTPVAPHLSCIGDDKTRIAELLDLYKAQGIDRIVALRGDLPSGQVGLGELPYAQDLVRFIREHSGDHFHIEVAAYPEMHPQAESLDSDIQRFIEKVQAGANAGITQFFFNPDSYFYFIERLEKAGINIPVAPGIMPITNASNLIRFADGTGAEIPRWIRKQLQAYGDDSESIKAFGHEVVVKLCERLIAGGAPSLHFYSMNQVEPTRQLVVDLGLN
Consensus [pKd Mean = 9.20]	-	1044 (s=403)	30 (s=7)	MTKRTPISFEFFPPKTDASAEKLRIVHQELQHLNPEFFSITYGAGGSTRERTLAAIEDFNGKGTPVAPHLSCIGDDKTRIAELLDLYKAQGIDRIVALRGDLPSGQVGLGELPYAQDLVRFIREHSGDHFHIEVAAYPEMHPQAESLDSDIQRFIEKVQAGANAGITQFFFNPDSYFYFIERLEKAGINIPVAPGIMPITNASNLIRFADGTGAEIPRWIRKQLQAYGDDSESIKAFGHEVVVKLCERLIAGGAPSLHFYSMNQVEPTRQLVVDLGLN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	10	OE2	29	2	2[O], 8[N], 19[C],
GLU	10	CG	16	2	11[C], 1[O], 4[N],
GLU	10	CD	27	2	2[O], 5[N], 20[C],
GLU	10	OE1	29	2	21[C], 2[O], 6[N],
PHE	12	CG	5	2	3[C], 1[O], 1[N],
PHE	12	CD2	11	2	7[C], 2[N], 2[O],
PHE	12	CE2	15	2	10[C], 2[N], 3[O],
PHE	12	CD1	3	2	1[O], 2[C],
PHE	12	CE1	4	2	1[O], 3[C],
PHE	12	CZ	12	2	1[N], 3[O], 8[C],
PRO	13	CD	1	2	1[O],
PRO	13	CG	1	2	1[O],
LYS	22	CD	1	2	1[O],
LYS	22	NZ	2	2	1[O], 1[C],
LYS	22	CE	1	2	1[O],
SER	39	OG	6	2	4[C], 1[N], 1[O],
ILE	40	CG2	1	2	1[O],
THR	41	OG1	21	2	13[C], 5[N], 3[O],
THR	41	CG2	31	2	8[N], 3[O], 20[C],
TYR	42	CE2	5	2	1[N], 2[O], 2[C],
TYR	42	CE1	8	2	4[C], 2[N], 2[O],
TYR	42	CZ	5	2	1[N], 2[O], 2[C],
TYR	42	CG	9	2	4[C], 3[N], 2[O],
TYR	42	CD1	10	2	3[N], 3[O], 4[C],
TYR	42	CD2	5	2	2[C], 1[N], 2[O],
THR	52	CG2	1	2	1[O],
THR	52	OG1	3	2	1[C], 1[N], 1[O],
HIS	69	CE1	27	2	2[O], 6[N], 19[C],
HIS	69	NE2	16	2	11[C], 1[O], 4[N],
HIS	69	CD2	13	2	9[C], 3[N], 1[O],
HIS	69	CG	19	2	2[O], 5[N], 12[C],
HIS	69	ND1	30	2	6[N], 4[O], 20[C],
SER	71	OG	9	2	2[N], 3[O], 4[C],
CYS	72	SG	6	2	4[O], 2[P],
ILE	73	CG1	6	2	4[O], 2[C],
VAL	96	CG1	15	2	2[O], 2[N], 11[C],
VAL	96	CG2	6	2	4[C], 1[N], 1[O],
LEU	98	CG	33	2	9[O], 4[N], 18[C], 2[P],
LEU	98	CD2	37	2	20[C], 2[P], 10[O], 5[N],
LEU	98	CD1	35	2	20[C], 1[P], 9[O], 5[N],
ARG	99	CD	29	2	12[C], 2[P], 3[N], 12[O],
ARG	99	CG	23	2	10[O], 2[N], 2[P], 9[C],
ARG	99	NE	29	2	3[N], 12[O], 2[P], 12[C],
ARG	99	CZ	30	2	3[N], 13[O], 12[C], 2[P],
ASP	101	CG	33	2	9[N], 7[O], 17[C],
ASP	101	OD2	39	2	22[C], 7[O], 10[N],
ASP	101	OD1	35	2	7[O], 9[N], 1[P], 18[C],
TYR	114	CE1	23	2	7[O], 5[N], 1[P], 10[C],
TYR	114	CZ	21	2	5[O], 5[N], 1[P], 10[C],
TYR	114	CD2	21	2	1[P], 10[C], 5[O], 5[N],
TYR	114	CE2	19	2	5[N], 3[O], 1[P], 10[C],
TYR	114	CD1	27	2	11[C], 2[P], 5[N], 9[O],
TYR	114	CG	23	2	2[P], 10[C], 5[N], 6[O],
GLN	116	CD	1	2	1[N],
GLN	116	CG	4	2	1[N], 2[O], 1[C],
GLN	116	OE1	2	2	2[N],
ASP	117	OD1	6	2	3[C], 1[O], 2[N],
ASP	117	OD2	2	2	2[N],
ASP	117	CG	3	2	1[O], 2[N],
LEU	118	CD2	1	2	1[O],
VAL	119	CG2	2	2	2[O],
GLU	133	OE1	2	2	2[C],
VAL	134	CG1	4	2	3[O], 1[P],
VAL	134	CG2	3	2	3[O],
TYR	137	CE2	38	2	21[C], 2[P], 10[O], 5[N],
TYR	137	CE1	34	2	13[O], 3[N], 16[C], 2[P],
TYR	137	CZ	38	2	11[O], 5[N], 20[C], 2[P],
TYR	137	CD1	24	2	12[C], 2[P], 10[O],
TYR	137	CG	23	2	1[N], 9[O], 11[C], 2[P],
TYR	137	CD2	29	2	4[N], 9[O], 1[P], 15[C],
PRO	138	CD	1	2	1[C],
MET	140	SD	2	2	2[O],
MET	140	CG	4	2	2[O], 2[C],
HIS	141	ND1	26	2	11[C], 2[P], 11[O], 2[N],
HIS	141	CE1	27	2	10[C], 2[P], 2[N], 13[O],
HIS	141	CG	27	2	2[P], 11[C], 12[O], 2[N],
HIS	141	NE2	31	2	13[O], 4[N], 12[C], 2[P],
HIS	141	CD2	32	2	13[C], 2[P], 13[O], 4[N],
PRO	142	CD	11	2	1[N], 3[O], 7[C],
PRO	142	CG	5	2	3[O], 1[N], 1[C],
GLN	143	CD	15	2	2[N], 5[O], 8[C],
GLN	143	CG	13	2	7[C], 6[O],
GLN	143	NE2	12	2	7[C], 5[O],
GLN	143	OE1	23	2	1[P], 11[C], 9[O], 2[N],
GLU	145	CD	10	2	5[C], 1[O], 4[N],
GLU	145	OE2	10	2	5[C], 4[N], 1[O],
GLU	145	OE1	8	2	1[O], 3[N], 4[C],
GLU	145	CG	11	2	6[C], 3[N], 2[O],
SER	149	OG	7	2	3[C], 3[N], 1[O],
ASP	150	CG	15	2	1[N], 6[O], 1[P], 7[C],
ASP	150	OD2	13	2	6[O], 1[N], 5[C], 1[P],
ASP	150	OD1	22	2	9[C], 2[P], 8[O], 3[N],
ARG	153	CZ	24	2	5[N], 7[O], 10[C], 2[P],
ARG	153	NE	26	2	2[P], 10[C], 9[O], 5[N],
ARG	153	CD	25	2	5[N], 8[O], 2[P], 10[C],
ARG	153	CG	26	2	10[C], 2[P], 9[O], 5[N],
PHE	154	CG	1	2	1[O],
PHE	154	CD1	2	2	2[O],
GLU	156	CG	5	2	3[C], 2[N],
GLU	156	OE1	16	2	5[N], 3[O], 1[P], 7[C],
GLU	156	OE2	10	2	5[N], 5[C],
GLU	156	CD	9	2	4[C], 4[N], 1[O],
LYS	157	CG	10	2	1[N], 6[O], 2[P], 1[C],
LYS	157	CE	16	2	8[O], 1[N], 2[P], 5[C],
LYS	157	CD	13	2	1[N], 7[O], 2[P], 3[C],
LYS	157	NZ	23	2	10[O], 11[C], 2[P],
ILE	166	CG2	8	2	8[C],
ILE	166	CG1	5	2	5[C],
ILE	166	CD1	6	2	6[C],
THR	167	CG2	2	2	2[C],
THR	167	OG1	2	2	2[C],
GLN	168	CD	30	2	21[C], 2[O], 7[N],
GLN	168	OE1	29	2	7[N], 2[O], 20[C],
GLN	168	CG	20	2	1[O], 5[N], 14[C],
GLN	168	NE2	32	2	2[O], 7[N], 23[C],
PHE	169	CD1	10	2	3[N], 7[C],
PHE	169	CE1	11	2	3[N], 8[C],
PHE	169	CG	12	2	8[C], 4[N],
PHE	169	CZ	19	2	5[N], 1[O], 13[C],
PHE	169	CD2	22	2	6[N], 16[C],
PHE	169	CE2	24	2	16[C], 6[N], 2[O],
MET	197	SD	20	2	14[C], 4[N], 2[O],
MET	197	CE	24	2	17[C], 5[N], 2[O],
MET	197	CG	14	2	2[O], 2[N], 10[C],
ILE	199	CG2	3	2	1[C], 2[O],
ILE	199	CG1	2	2	1[C], 1[O],
THR	200	CG2	5	2	3[C], 2[O],
THR	200	OG1	7	2	4[C], 1[N], 2[O],
ASN	201	CG	12	2	1[N], 5[O], 6[C],
ASN	201	ND2	12	2	6[C], 5[O], 1[N],
ASN	201	OD1	12	2	5[O], 1[N], 6[C],
ASN	204	OD1	14	2	9[C], 1[N], 4[O],
ASN	204	CG	15	2	9[C], 1[N], 5[O],
ASN	204	ND2	15	2	5[O], 1[N], 9[C],
LEU	205	CD1	13	2	1[O], 2[N], 10[C],
LEU	205	CD2	4	2	1[O], 3[C],
LEU	205	CG	6	2	4[C], 1[O], 1[N],
ARG	207	CG	1	2	1[O],
ARG	207	CD	5	2	3[C], 2[O],
ARG	207	CZ	1	2	1[O],
ARG	207	NE	1	2	1[O],
PHE	208	CE1	27	2	7[N], 3[O], 17[C],
PHE	208	CD1	27	2	3[O], 7[N], 17[C],
PHE	208	CD2	24	2	15[C], 7[N], 2[O],
PHE	208	CZ	31	2	20[C], 9[N], 2[O],
PHE	208	CE2	29	2	8[N], 2[O], 19[C],
PHE	208	CG	25	2	7[N], 2[O], 16[C],
THR	212	OG1	11	2	4[N], 7[C],
THR	212	CG2	21	2	13[C], 2[O], 6[N],
HIS	258	ND1	3	2	3[C],
HIS	258	CG	3	2	3[C],
HIS	258	NE2	9	2	1[N], 8[C],
HIS	258	CD2	9	2	9[C],
HIS	258	CE1	3	2	3[C],
TYR	260	CZ	22	2	5[N], 17[C],
TYR	260	CE1	26	2	19[C], 1[O], 6[N],
TYR	260	CG	20	2	3[N], 17[C],
TYR	260	CD2	19	2	4[N], 15[C],
TYR	260	CE2	20	2	16[C], 4[N],
TYR	260	CD1	24	2	5[N], 19[C],
MET	262	SD	20	2	13[C], 2[N], 5[O],
MET	262	CE	19	2	12[C], 5[O], 2[N],
MET	262	CG	21	2	14[C], 5[O], 2[N],
GLN	264	OE1	5	2	3[C], 2[O],
GLN	264	CG	5	2	3[C], 2[O],
GLN	264	CD	5	2	3[C], 2[O],
GLN	264	NE2	9	2	3[O], 1[N], 5[C],
PRO	267	CD	1	2	1[O],
PRO	267	CG	1	2	1[O],
Total = 169


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