Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: WGZ_A_2(2XNM) / Model_12(2XNM/A) = [6.5]	Download	1292.91	15.24	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM
Complex: VGK_A_2(2WQO) / Model_2(2WQO/A) = [5.6]	Download	1067.14	19.16	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM
Complex: T3M_A_2(2XKD) / Model_9(2XKD/A) = [5.5]	Download	1040.34	27.79	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM
Complex: 4SP_A_2(5M57) / Model_20(5M57/A) = [4.5]	Download	1115.25	10.24	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM
Complex: WI2_A_2(2XKE) / Model_11(2XKE/A) = [4.1]	Download	932.44	22.89	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM
Consensus [pKd Mean = 5.24]	-	1089 (s=118)	19 (s=6)	MPPKEVEHGSASTELLNQYAKYFPHVLFTSDEAFEKHAATLDPEAYKNCVDLPEGEEPPESNPREHMYVLTTLVGRNPTTAAFVATRGSDPSEKVVAKFVMLNDDRQATYARSELHCLAACKHFGIVKHFDDFKSDDKLLLIMEYGSGGDLNKQIKQRLKEHLPFQEYEVGLLFYQIVLALDEVHSRRMMHRDLKSANIFLMPTGIIKLGDFGFSKQYSDSVSLDVASSFCGTPYYLAPELWERKRYSKKADMWSLGVILYELLTLHRPFKGPSQREIMQQVLYGKYDPFPCPVSSSMQALLDPLLSKNPNERPTTQQLLHTEFLKYVANLFQDIVRHSETISPSDRTEILRQLQESGERAPLPSSIRYGVMTSQVTHGGYLYKYGSDYRWKKRYFYIGDGQLRISLSENPENDGVAPKSVNLETVGDVFPVPEVYSQKHPNQLVLWFNNGQKIIAYANTMEDRDMWISKFHRACGM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	118	CD1	5	6	4[O], 1[C],
LEU	118	CG	5	6	4[O], 1[C],
LEU	118	CD2	10	6	6[O], 1[N], 3[C],
ILE	126	C	1	6	1[O],
ILE	126	CG2	1	6	1[O],
VAL	127	CG1	80	6	1[S], 9[O], 20[N], 50[C],
VAL	127	O	20	6	1[S], 4[O], 10[C], 5[N],
VAL	127	C	23	6	1[S], 4[O], 11[C], 7[N],
VAL	127	CA	44	6	1[S], 4[O], 9[N], 30[C],
VAL	127	CB	68	6	1[S], 7[O], 42[C], 18[N],
VAL	127	CG2	81	6	1[S], 10[O], 20[N], 50[C],
VAL	127	N	21	6	1[S], 4[O], 10[C], 6[N],
LYS	128	CA	4	6	1[C], 3[N],
LYS	128	N	15	6	1[S], 1[O], 8[C], 5[N],
LYS	128	O	15	6	1[S], 1[O], 8[C], 5[N],
LYS	128	C	8	6	1[O], 2[C], 5[N],
HIS	129	ND1	29	6	6[O], 19[C], 4[N],
HIS	129	CG	15	6	6[O], 9[C],
HIS	129	CD2	17	6	6[O], 11[C],
HIS	129	CE1	32	6	6[O], 22[C], 4[N],
HIS	129	CB	3	6	3[O],
HIS	129	NE2	25	6	6[O], 15[C], 4[N],
LEU	141	O	21	6	4[O], 12[C], 5[N],
LEU	141	CB	9	6	6[O], 3[C],
LEU	141	CD2	18	6	6[O], 12[C],
LEU	141	CG	13	6	6[O], 7[C],
LEU	141	CD1	2	6	2[O],
ILE	142	C	6	6	2[C], 4[N],
MET	143	C	41	6	1[S], 25[C], 15[N],
MET	143	N	17	6	1[S], 7[N], 9[C],
MET	143	CE	67	6	1[S], 9[O], 41[C], 16[N],
MET	143	CA	47	6	1[S], 3[O], 30[C], 13[N],
MET	143	SD	62	6	1[S], 7[O], 14[N], 40[C],
MET	143	CB	63	6	1[S], 7[O], 39[C], 16[N],
MET	143	O	40	6	1[S], 15[N], 24[C],
MET	143	CG	68	6	1[S], 8[O], 15[N], 44[C],
GLU	144	CG	41	6	1[S], 15[N], 25[C],
GLU	144	CA	41	6	1[S], 15[N], 25[C],
GLU	144	C	62	6	1[S], 21[N], 40[C],
GLU	144	CD	20	6	9[C], 11[N],
GLU	144	N	42	6	1[S], 1[O], 25[C], 15[N],
GLU	144	O	81	6	1[S], 3[O], 21[N], 56[C],
GLU	144	CB	28	6	1[S], 13[C], 14[N],
GLU	144	OE1	16	6	8[C], 8[N],
GLU	144	OE2	10	6	1[S], 3[C], 6[N],
TYR	145	CD1	99	6	6[O], 21[N], 72[C],
TYR	145	CE2	55	6	3[O], 12[N], 40[C],
TYR	145	CG	74	6	3[O], 20[N], 51[C],
TYR	145	C	73	6	1[S], 1[O], 21[N], 50[C],
TYR	145	O	56	6	20[N], 36[C],
TYR	145	CA	75	6	1[S], 2[O], 21[N], 51[C],
TYR	145	CZ	84	6	5[O], 18[N], 61[C],
TYR	145	CE1	104	6	1[S], 10[O], 22[N], 71[C],
TYR	145	CB	62	6	20[N], 42[C],
TYR	145	N	55	6	1[S], 21[N], 33[C],
TYR	145	CD2	58	6	3[O], 16[N], 39[C],
GLY	146	O	115	6	2[S], 13[O], 22[N], 78[C],
GLY	146	C	99	6	1[S], 6[O], 21[N], 71[C],
GLY	146	CA	94	6	1[S], 6[O], 21[N], 66[C],
GLY	146	N	98	6	1[S], 6[O], 21[N], 70[C],
SER	147	O	70	6	1[S], 8[O], 9[N], 52[C],
SER	147	CA	69	6	3[O], 13[N], 53[C],
SER	147	OG	20	6	3[O], 4[N], 13[C],
SER	147	N	78	6	3[O], 18[N], 57[C],
SER	147	CB	38	6	3[O], 8[N], 27[C],
SER	147	C	76	6	1[S], 8[O], 12[N], 55[C],
GLY	148	N	72	6	1[S], 7[O], 11[N], 53[C],
GLY	148	C	80	6	1[S], 10[O], 15[N], 54[C],
GLY	148	CA	65	6	1[S], 8[O], 8[N], 48[C],
GLY	148	O	69	6	1[S], 10[O], 5[N], 53[C],
GLY	149	O	114	6	2[S], 12[O], 20[N], 80[C],
GLY	149	CA	113	6	1[S], 13[O], 17[N], 82[C],
GLY	149	N	98	6	1[S], 11[O], 16[N], 70[C],
GLY	149	C	117	6	2[S], 13[O], 17[N], 85[C],
ASP	150	CB	122	6	2[F], 2[S], 14[O], 13[N], 91[C],
ASP	150	CA	103	6	2[S], 13[O], 12[N], 76[C],
ASP	150	OD2	92	6	1[S], 1[F], 10[O], 8[N], 72[C],
ASP	150	C	50	6	1[S], 6[O], 3[N], 40[C],
ASP	150	CG	101	6	1[S], 2[F], 13[O], 9[N], 76[C],
ASP	150	N	119	6	2[S], 13[O], 17[N], 87[C],
ASP	150	O	52	6	1[S], 8[O], 3[N], 40[C],
ASP	150	OD1	81	6	1[S], 2[F], 11[O], 5[N], 62[C],
LEU	151	N	19	6	4[O], 15[C],
ASN	152	O	1	6	1[C],
ASN	152	C	8	6	3[O], 1[N], 4[C],
ASN	152	CG	4	6	4[C],
ASN	152	ND2	9	6	2[O], 1[N], 6[C],
ASN	152	CA	5	6	1[O], 4[C],
ASN	152	N	10	6	3[O], 7[C],
ASN	152	CB	11	6	3[O], 1[N], 7[C],
LYS	153	CA	27	6	1[S], 6[O], 3[N], 17[C],
LYS	153	NZ	65	6	1[S], 11[O], 6[N], 47[C],
LYS	153	CD	61	6	1[S], 11[O], 3[N], 46[C],
LYS	153	CG	49	6	1[S], 11[O], 3[N], 34[C],
LYS	153	C	9	6	1[S], 2[O], 2[N], 4[C],
LYS	153	N	25	6	1[S], 6[O], 3[N], 15[C],
LYS	153	CB	49	6	1[S], 10[O], 3[N], 35[C],
LYS	153	CE	59	6	1[S], 11[O], 5[N], 42[C],
LYS	153	O	6	6	1[O], 1[N], 4[C],
GLN	154	NE2	5	6	1[O], 4[C],
GLN	154	N	4	6	1[O], 3[C],
GLN	154	CG	2	6	1[O], 1[C],
GLN	154	CD	1	6	1[C],
LYS	156	NZ	1	6	1[C],
GLN	157	CG	1	6	1[O],
GLN	157	CD	2	6	1[O], 1[C],
GLN	157	NE2	7	6	1[S], 2[O], 3[C], 1[N],
ARG	192	CZ	3	6	1[O], 1[N], 1[C],
ARG	192	NE	1	6	1[O],
ASP	193	OD2	1	6	1[C],
LYS	195	CE	3	6	3[C],
LYS	195	NZ	2	6	2[C],
SER	196	O	5	6	5[C],
SER	196	C	3	6	3[C],
ALA	197	CB	22	6	2[O], 20[C],
ALA	197	CA	22	6	2[O], 1[N], 19[C],
ALA	197	N	5	6	5[C],
ALA	197	O	93	6	1[S], 12[O], 9[N], 71[C],
ALA	197	C	44	6	6[O], 1[N], 37[C],
ASN	198	CB	29	6	7[O], 1[N], 21[C],
ASN	198	CA	46	6	1[S], 10[O], 2[N], 33[C],
ASN	198	ND2	33	6	1[S], 7[O], 1[N], 24[C],
ASN	198	OD1	23	6	4[O], 1[N], 18[C],
ASN	198	O	32	6	1[S], 4[O], 3[N], 24[C],
ASN	198	CG	31	6	1[S], 8[O], 1[N], 21[C],
ASN	198	C	33	6	1[S], 6[O], 3[N], 23[C],
ASN	198	N	27	6	3[O], 1[N], 23[C],
ILE	199	CA	9	6	1[S], 1[O], 7[C],
ILE	199	O	29	6	1[S], 1[O], 2[N], 25[C],
ILE	199	N	17	6	1[S], 1[O], 1[N], 14[C],
ILE	199	C	22	6	1[S], 1[O], 2[N], 18[C],
PHE	200	CG	138	6	1[F], 1[S], 11[O], 23[N], 102[C],
PHE	200	N	53	6	1[S], 2[O], 13[N], 37[C],
PHE	200	CD1	123	6	1[S], 12[O], 22[N], 88[C],
PHE	200	CD2	164	6	2[F], 2[S], 20[O], 24[N], 116[C],
PHE	200	CE2	163	6	3[F], 2[S], 19[O], 24[N], 115[C],
PHE	200	CA	84	6	1[S], 4[O], 21[N], 58[C],
PHE	200	O	1	6	1[N],
PHE	200	CZ	148	6	3[F], 1[S], 13[O], 23[N], 108[C],
PHE	200	CB	114	6	1[S], 5[O], 21[N], 87[C],
PHE	200	CE1	129	6	1[F], 1[S], 13[O], 22[N], 92[C],
PHE	200	C	52	6	1[S], 17[N], 34[C],
LEU	201	C	31	6	8[N], 23[C],
LEU	201	O	70	6	3[O], 18[N], 49[C],
LEU	201	CA	12	6	7[N], 5[C],
LEU	201	N	60	6	16[N], 44[C],
MET	202	CA	6	6	4[N], 2[C],
MET	202	SD	14	6	8[N], 6[C],
MET	202	CE	3	6	2[N], 1[C],
MET	202	CG	7	6	1[C], 6[N],
MET	202	N	6	6	4[N], 2[C],
LYS	208	C	10	6	1[S], 1[O], 2[N], 6[C],
LYS	208	O	22	6	1[S], 1[O], 6[N], 14[C],
LYS	208	CB	18	6	1[S], 1[O], 8[C], 8[N],
LYS	208	CA	1	6	1[N],
LYS	208	CD	3	6	3[N],
LYS	208	CG	7	6	3[C], 4[N],
LEU	209	N	1	6	1[O],
LEU	209	O	24	6	1[S], 4[O], 3[N], 16[C],
LEU	209	CB	1	6	1[O],
LEU	209	CA	7	6	1[O], 6[C],
LEU	209	C	25	6	1[S], 4[O], 4[N], 16[C],
GLY	210	CA	60	6	1[S], 9[O], 40[C], 10[N],
GLY	210	N	39	6	1[S], 7[O], 6[N], 25[C],
GLY	210	C	45	6	1[S], 8[O], 6[N], 30[C],
GLY	210	O	31	6	1[S], 7[O], 3[N], 20[C],
ASP	211	C	33	6	1[S], 8[O], 1[N], 23[C],
ASP	211	OD1	57	6	9[O], 7[N], 41[C],
ASP	211	CA	46	6	1[S], 9[O], 4[N], 32[C],
ASP	211	OD2	63	6	10[O], 9[N], 44[C],
ASP	211	N	58	6	1[S], 10[O], 8[N], 39[C],
ASP	211	O	32	6	1[S], 8[O], 1[N], 22[C],
ASP	211	CG	60	6	9[O], 8[N], 43[C],
ASP	211	CB	56	6	1[S], 10[O], 5[N], 40[C],
PHE	212	C	15	6	6[O], 1[N], 8[C],
PHE	212	CD1	6	6	3[O], 1[N], 2[C],
PHE	212	CE1	3	6	1[O], 2[C],
PHE	212	CB	11	6	6[O], 1[N], 4[C],
PHE	212	CZ	5	6	2[O], 3[C],
PHE	212	CG	11	6	5[O], 1[N], 5[C],
PHE	212	CA	15	6	6[O], 1[N], 8[C],
PHE	212	N	18	6	6[O], 1[N], 11[C],
PHE	212	CD2	18	6	5[O], 1[N], 12[C],
PHE	212	CE2	13	6	2[O], 1[N], 10[C],
PHE	212	O	16	6	6[O], 1[N], 9[C],
GLY	213	N	4	6	2[O], 1[N], 1[C],
GLY	213	CA	3	6	1[O], 1[N], 1[C],
GLY	213	O	2	6	1[N], 1[C],
GLY	213	C	5	6	2[O], 1[N], 2[C],
PHE	214	CA	11	6	2[O], 1[N], 8[C],
PHE	214	N	8	6	2[O], 1[N], 5[C],
PHE	214	CD2	24	6	3[F], 1[S], 2[O], 2[N], 16[C],
PHE	214	CG	17	6	2[F], 1[S], 2[O], 1[N], 11[C],
PHE	214	O	11	6	1[F], 2[O], 1[N], 7[C],
PHE	214	C	13	6	1[F], 2[O], 1[N], 9[C],
PHE	214	CB	13	6	1[S], 2[O], 1[N], 9[C],
PHE	214	CE2	24	6	3[F], 1[S], 2[O], 2[N], 16[C],
PHE	214	CE1	14	6	2[F], 1[S], 2[O], 1[N], 8[C],
PHE	214	CZ	18	6	2[F], 1[S], 2[O], 2[N], 11[C],
PHE	214	CD1	13	6	1[F], 1[S], 2[O], 1[N], 8[C],
SER	215	O	7	6	1[F], 1[O], 1[N], 4[C],
SER	215	N	16	6	1[F], 1[S], 2[O], 1[N], 11[C],
SER	215	CB	17	6	1[F], 2[O], 1[N], 13[C],
SER	215	OG	21	6	3[F], 1[S], 2[O], 1[N], 14[C],
SER	215	CA	18	6	2[F], 2[O], 1[N], 13[C],
SER	215	C	11	6	1[F], 1[O], 1[N], 8[C],
LYS	216	CA	1	6	1[C],
LYS	216	C	1	6	1[C],
LYS	216	N	5	6	1[O], 1[N], 3[C],
GLN	217	C	1	6	1[C],
GLN	217	N	1	6	1[C],
TYR	218	CB	7	6	1[F], 1[O], 5[C],
TYR	218	CE1	8	6	3[F], 5[C],
TYR	218	N	2	6	2[C],
TYR	218	CD2	6	6	2[F], 4[C],
TYR	218	CA	3	6	1[F], 2[C],
TYR	218	CG	9	6	3[F], 1[O], 5[C],
TYR	218	CZ	6	6	3[F], 3[C],
TYR	218	O	1	6	1[C],
TYR	218	C	1	6	1[C],
TYR	218	CE2	5	6	2[F], 3[C],
TYR	218	CD1	9	6	3[F], 1[O], 5[C],
Total = 222


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