Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: H78_A_3(3WYJ) / Model_37(3WYJ/A) = [10.7]	Download	2398.01	36.91	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS
Complex: FPP_A_3(4H8E) / Model_7(4H8E/A) = [10.0]	Download	1070.47	29.48	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS
Complex: FPS_C_3(1X08) / Model_53(1X08/A) = [8.1]	Download	976.28	23.50	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS
Complex: B75_B_5(2E9C) / Model_46(2E9C/B) = [7.4]	Download	1481.62	42.81	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS
Complex: GPP_D_19(2VG3) / Model_62(2VG3/D) = [7.3]	Download	946.72	32.44	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS
Consensus [pKd Mean = 8.70]	-	1374 (s=546)	33 (s=6)	MLRFFPQKNKYIQEKSEFQFNTDGPIPQHIAIIMDGNGRWAQNRRLPRVAGHKEGMETVKKVTKKASRLGVKVLTLYAFSTENWKRPKDEVSFLMQLPVDFFDTFVPELIKENVKVHVMGYENVLPEHTQDAVRRAIEQTKNNTGMVLNFALNYGSRAEIVTAVQEIAEEVAKGEIHAEEIDDELIAKHLMTGFLPKELQDPELMIRTSGEERISNFLLWQIAYSELYFTKALWPDFDGAHLEEAIASYQNRDRRFGGVKKTEDEKGDQS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	33	CG2	42	15	29[C], 11[O], 2[S],
MET	34	CE	164	15	17[O], 5[N], 140[C], 2[S],
MET	34	CG	115	15	2[S], 13[O], 96[C], 4[N],
MET	34	SD	136	15	122[C], 4[N], 8[O], 2[S],
ASP	35	OD1	194	15	87[O], 3[N], 76[C], 3[S], 25[P],
ASP	35	OD2	126	15	3[S], 18[P], 67[O], 37[C], 1[N],
ASP	35	CG	171	15	80[O], 3[N], 63[C], 3[S], 22[P],
ASN	37	OD1	233	15	25[P], 3[S], 3[N], 121[C], 81[O],
ASN	37	ND2	239	15	125[C], 5[N], 82[O], 24[P], 3[S],
ASN	37	CG	242	15	3[S], 25[P], 90[O], 121[C], 3[N],
ARG	39	CD	67	15	4[C], 47[O], 15[P], 1[S],
ARG	39	CG	76	15	2[S], 16[P], 54[O], 4[C],
ARG	39	CZ	80	15	14[P], 1[S], 9[C], 56[O],
ARG	39	NE	82	15	6[C], 58[O], 16[P], 2[S],
TRP	40	CG	4	15	4[O],
GLN	42	CD	22	15	17[O], 5[P],
GLN	42	CG	17	15	13[O], 4[P],
GLN	42	NE2	23	15	19[O], 4[P],
GLN	42	OE1	31	15	8[P], 22[O], 1[C],
ASN	43	ND2	2	15	2[O],
PRO	47	CG	1	15	1[O],
ARG	48	CZ	152	15	84[O], 2[N], 42[C], 1[S], 23[P],
ARG	48	CG	130	15	72[O], 1[N], 33[C], 1[S], 23[P],
ARG	48	NE	160	15	25[P], 1[S], 1[N], 45[C], 88[O],
ARG	48	CD	145	15	1[S], 27[P], 78[O], 37[C], 2[N],
VAL	49	CG2	16	15	2[P], 7[C], 7[O],
VAL	49	CG1	9	15	2[P], 2[C], 5[O],
HIS	52	CG	239	15	72[O], 3[N], 141[C], 3[S], 20[P],
HIS	52	CE1	254	15	3[S], 28[P], 91[O], 129[C], 3[N],
HIS	52	CD2	255	15	78[O], 4[N], 146[C], 3[S], 24[P],
HIS	52	ND1	229	15	69[O], 3[N], 130[C], 3[S], 24[P],
HIS	52	NE2	272	15	145[C], 4[N], 92[O], 28[P], 3[S],
LYS	53	CD	5	15	4[C], 1[O],
LYS	53	CG	3	15	1[O], 2[C],
MET	56	CE	65	15	1[S], 60[C], 1[N], 3[O],
MET	56	SD	91	15	81[C], 3[N], 5[O], 2[S],
MET	56	CG	105	15	2[S], 6[O], 93[C], 4[N],
THR	58	OG1	3	15	3[C],
THR	58	CG2	3	15	3[C],
VAL	59	CG1	90	15	2[S], 2[N], 80[C], 6[O],
VAL	59	CG2	123	15	4[N], 111[C], 6[O], 2[S],
LYS	60	CD	2	15	2[C],
LYS	60	CG	6	15	5[C], 1[N],
LYS	60	CE	3	15	3[C],
THR	63	OG1	13	15	13[C],
THR	63	CG2	5	15	5[C],
LEU	76	CD2	9	15	2[O], 7[C],
LEU	76	CD1	56	15	2[S], 5[O], 47[C], 2[N],
LEU	76	CG	34	15	2[N], 28[C], 3[O], 1[S],
TYR	77	CG	24	15	22[C], 2[O],
TYR	77	CE1	15	15	3[O], 1[N], 11[C],
TYR	77	CE2	12	15	1[S], 3[O], 8[C],
TYR	77	CD2	22	15	1[S], 18[C], 3[O],
TYR	77	CD1	24	15	3[O], 1[N], 20[C],
TYR	77	CZ	11	15	2[O], 8[C], 1[N],
PHE	79	CD2	85	15	52[C], 1[N], 24[O], 8[P],
PHE	79	CG	89	15	23[O], 2[N], 59[C], 5[P],
PHE	79	CZ	24	15	13[C], 10[O], 1[P],
PHE	79	CD1	46	15	2[P], 34[C], 2[N], 8[O],
PHE	79	CE1	24	15	7[O], 17[C],
PHE	79	CE2	58	15	32[C], 1[N], 20[O], 5[P],
SER	80	OG	91	15	10[P], 35[O], 1[N], 45[C],
THR	81	CG2	20	15	12[O], 2[C], 6[P],
THR	81	OG1	25	15	6[P], 5[C], 14[O],
GLU	82	CG	2	15	2[C],
ASN	83	OD1	65	15	16[O], 39[C], 3[S], 7[P],
ASN	83	ND2	65	15	19[O], 35[C], 3[S], 8[P],
ASN	83	CG	60	15	15[O], 35[C], 3[S], 7[P],
ARG	86	CG	46	15	8[P], 2[S], 19[C], 17[O],
ARG	86	NE	95	15	3[S], 16[P], 45[O], 31[C],
ARG	86	CD	77	15	11[P], 3[S], 27[C], 36[O],
ARG	86	CZ	107	15	16[P], 3[S], 35[C], 53[O],
GLU	90	CG	25	15	10[O], 11[C], 4[P],
GLU	90	CD	56	15	29[O], 18[C], 1[S], 8[P],
GLU	90	OE2	80	15	28[C], 37[O], 13[P], 2[S],
GLU	90	OE1	43	15	27[O], 6[C], 1[S], 9[P],
VAL	91	CG2	8	15	2[O], 5[C], 1[N],
VAL	91	CG1	4	15	3[O], 1[N],
PHE	93	CD2	19	15	1[P], 4[O], 14[C],
PHE	93	CG	5	15	2[C], 2[O], 1[P],
PHE	93	CE1	5	15	2[O], 2[C], 1[P],
PHE	93	CD1	3	15	1[C], 2[O],
PHE	93	CZ	13	15	2[P], 5[O], 6[C],
PHE	93	CE2	22	15	5[O], 15[C], 2[P],
LEU	94	CD1	145	15	33[O], 3[N], 99[C], 3[S], 7[P],
LEU	94	CG	126	15	1[S], 2[P], 24[O], 96[C], 3[N],
LEU	94	CD2	151	15	7[P], 2[S], 3[N], 112[C], 27[O],
MET	95	CE	13	15	2[O], 1[N], 10[C],
MET	95	CG	6	15	2[O], 4[C],
MET	95	SD	11	15	7[C], 1[N], 3[O],
LEU	97	CG	73	15	8[O], 1[N], 61[C], 1[S], 2[P],
LEU	97	CD1	62	15	53[C], 7[O], 2[P],
LEU	97	CD2	76	15	2[P], 1[S], 1[N], 61[C], 11[O],
PRO	98	CG	61	15	1[S], 5[O], 1[N], 54[C],
PRO	98	CD	53	15	49[C], 1[N], 3[O],
VAL	99	CG2	7	15	6[C], 1[O],
VAL	99	CG1	2	15	2[C],
PHE	101	CD1	67	15	1[S], 62[C], 1[N], 3[O],
PHE	101	CD2	93	15	6[O], 83[C], 2[N], 2[S],
PHE	101	CZ	81	15	2[P], 1[S], 71[C], 1[N], 6[O],
PHE	101	CE1	67	15	1[S], 60[C], 1[N], 5[O],
PHE	101	CE2	93	15	8[O], 80[C], 2[N], 2[S], 1[P],
PHE	101	CG	81	15	2[S], 73[C], 2[N], 4[O],
PHE	102	CD2	22	15	1[S], 20[C], 1[O],
PHE	102	CG	24	15	22[C], 1[O], 1[S],
PHE	102	CE2	30	15	1[S], 4[O], 25[C],
PHE	102	CD1	40	15	1[S], 34[C], 1[N], 4[O],
PHE	102	CE1	52	15	1[S], 1[N], 44[C], 6[O],
PHE	102	CZ	46	15	1[S], 38[C], 1[N], 6[O],
THR	104	OG1	11	15	10[C], 1[O],
PHE	105	CZ	47	15	4[O], 1[N], 40[C], 2[S],
PHE	105	CG	31	15	1[S], 3[O], 26[C], 1[N],
PHE	105	CE2	52	15	4[O], 46[C], 1[N], 1[S],
PHE	105	CD1	30	15	1[S], 4[O], 1[N], 24[C],
PHE	105	CD2	42	15	1[N], 36[C], 4[O], 1[S],
PHE	105	CE1	37	15	2[S], 4[O], 30[C], 1[N],
VAL	106	CG2	9	15	9[C],
VAL	106	CG1	2	15	2[C],
LEU	109	CD2	10	15	10[C],
LEU	109	CD1	12	15	12[C],
LEU	109	CG	10	15	10[C],
VAL	114	CG1	1	15	1[C],
VAL	116	CG2	8	15	8[C],
VAL	116	CG1	9	15	9[C],
VAL	118	CG1	2	15	2[C],
VAL	118	CG2	5	15	5[C],
THR	129	CG2	3	15	3[C],
VAL	133	CG2	3	15	3[C],
LEU	148	CD1	21	15	20[C], 1[O],
LEU	148	CD2	22	15	21[C], 1[O],
LEU	148	CG	20	15	19[C], 1[O],
PHE	150	CE1	62	15	2[S], 4[O], 54[C], 2[N],
PHE	150	CD2	62	15	2[S], 6[O], 52[C], 2[N],
PHE	150	CE2	66	15	2[S], 6[O], 56[C], 2[N],
PHE	150	CG	56	15	6[O], 46[C], 2[N], 2[S],
PHE	150	CZ	67	15	57[C], 2[N], 6[O], 2[S],
PHE	150	CD1	54	15	4[O], 46[C], 2[N], 2[S],
LEU	152	CD1	38	15	1[S], 5[O], 32[C],
LEU	152	CG	30	15	23[C], 1[N], 5[O], 1[S],
LEU	152	CD2	34	15	1[S], 5[O], 26[C], 2[N],
ARG	207	CG	1	15	1[O],
ARG	207	CZ	25	15	2[S], 1[P], 15[O], 7[C],
ARG	207	CD	1	15	1[O],
ARG	207	NE	17	15	1[P], 1[S], 4[C], 11[O],
THR	208	OG1	30	15	15[C], 14[O], 1[S],
SER	209	OG	83	15	52[O], 11[C], 3[S], 17[P],
GLU	211	OE1	24	15	5[P], 17[O], 2[C],
GLU	211	OE2	21	15	4[C], 13[O], 4[P],
GLU	211	CD	27	15	17[O], 4[C], 6[P],
GLU	211	CG	30	15	6[P], 20[O], 4[C],
ARG	213	NE	1	15	1[O],
ARG	213	CZ	1	15	1[O],
SER	215	OG	1	15	1[C],
LEU	233	CD2	41	15	8[P], 33[O],
LEU	233	CG	14	15	3[P], 11[O],
LEU	233	CD1	11	15	2[P], 9[O],
TRP	234	CD1	137	15	107[C], 4[N], 20[O], 5[P], 1[S],
TRP	234	NE1	117	15	2[S], 4[N], 97[C], 14[O],
TRP	234	CZ2	55	15	2[O], 2[N], 51[C],
TRP	234	CG	109	15	18[O], 3[N], 82[C], 1[S], 5[P],
TRP	234	CE2	80	15	73[C], 4[N], 3[O],
TRP	234	CZ3	7	15	7[C],
TRP	234	CE3	13	15	13[C],
TRP	234	CD2	64	15	1[S], 9[O], 52[C], 2[N],
PRO	235	CG	52	15	4[P], 29[O], 18[C], 1[N],
PRO	235	CD	69	15	9[P], 1[S], 1[N], 22[C], 36[O],
Total = 166


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