Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: U89_A_3(1GAR) / Model_54(1GAR/A) = [9.3]	Download	1484.06	18.41	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW
Complex: NHR_C_3(1C3E) / Model_46(1C3E/A) = [9.0]	Download	1155.60	19.30	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW
Complex: KT5_C_3(1RBZ) / Model_19(1RBZ/A) = [8.8]	Download	2834.00	16.62	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW
Complex: KT3_E_5(1RC1) / Model_26(1RC1/A) = [8.7]	Download	1169.10	19.43	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW
Complex: NHS_E_5(1C2T) / Model_62(1C2T/A) = [8.5]	Download	1155.56	19.30	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW
Consensus [pKd Mean = 8.86]	-	1559 (s=649)	18 (s=1)	MMKIAVLVSGNGSNLQALIDANLSGQIVGVLSNKADAYALERAQNANIATAVISHKDFPSREDFDEAMHQQLIAWQADVVILAGFMRILTANFVDKWQGKMLNIHPSLLPAYKGVNTHQRVLNTGDRLHGCTVHFVTSELDAGQAIAQSAIEVKEHDNVASLAERVHKLEHFIYPQVAEWLCNGQLTWKNGQAYFRNQILEHPIRFASW

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	7	CD1	7	22	2[C], 5[N],
LEU	7	CD2	2	22	1[C], 1[N],
VAL	8	CG1	10	22	3[C], 6[O], 1[P],
VAL	8	CG2	5	22	4[O], 1[C],
SER	9	OG	115	22	3[S], 3[N], 79[C], 30[O],
ASN	11	OD1	20	22	8[C], 9[O], 1[P], 2[N],
ASN	11	CG	23	22	2[N], 1[P], 10[O], 10[C],
ASN	11	ND2	23	22	2[N], 1[P], 10[O], 10[C],
SER	13	OG	23	22	1[P], 9[O], 12[C], 1[N],
ASN	14	ND2	23	22	2[N], 1[P], 9[O], 11[C],
ASN	14	OD1	18	22	1[P], 7[O], 9[C], 1[N],
ASN	14	CG	19	22	1[P], 8[O], 9[C], 1[N],
LEU	15	CD1	1	22	1[O],
LEU	15	CG	3	22	3[O],
LEU	15	CD2	2	22	2[O],
ASN	33	OD1	36	22	16[C], 20[O],
ASN	33	CG	37	22	19[O], 18[C],
ASN	33	ND2	114	22	5[N], 57[C], 52[O],
LYS	34	CD	44	22	27[O], 17[C],
LYS	34	CE	75	22	41[C], 32[O], 2[N],
LYS	34	NZ	85	22	34[O], 47[C], 4[N],
LYS	34	CG	32	22	21[O], 11[C],
ARG	42	CD	4	22	1[P], 3[O],
ARG	42	NE	5	22	1[P], 4[O],
ARG	42	CZ	4	22	3[O], 1[P],
HIS	55	ND1	90	22	1[N], 41[C], 48[O],
HIS	55	CE1	135	22	1[N], 70[C], 64[O],
HIS	55	CG	91	22	42[C], 49[O],
HIS	55	NE2	146	22	82[C], 63[O], 1[N],
HIS	55	CD2	118	22	56[O], 61[C], 1[N],
LYS	56	CD	3	22	1[C], 2[O],
LYS	56	NZ	6	22	1[C], 5[O],
LYS	56	CE	8	22	2[C], 6[O],
LYS	56	CG	4	22	1[C], 3[O],
ARG	61	CG	58	22	21[C], 37[O],
ARG	61	CZ	194	22	59[O], 105[C], 30[N],
ARG	61	NE	141	22	48[O], 69[C], 24[N],
ARG	61	CD	122	22	51[C], 42[O], 29[N],
PHE	64	CG	1	22	1[O],
PHE	64	CD2	15	22	1[C], 14[O],
PHE	64	CE2	22	22	3[C], 19[O],
PHE	64	CZ	1	22	1[O],
ASP	65	CG	1	22	1[N],
ASP	65	OD1	11	22	7[N], 1[C], 3[O],
ASP	65	OD2	50	22	6[C], 44[N],
MET	68	CE	4	22	4[N],
LEU	82	CD1	338	22	3[F], 226[C], 25[O], 82[N], 2[S],
LEU	82	CG	287	22	65[N], 2[S], 23[O], 3[F], 194[C],
LEU	82	CD2	202	22	1[S], 48[N], 4[O], 149[C],
PHE	85	CG	198	22	27[N], 4[S], 3[F], 163[C], 1[O],
PHE	85	CE2	226	22	3[S], 41[N], 162[C], 20[O],
PHE	85	CD2	276	22	3[F], 209[C], 15[O], 45[N], 4[S],
PHE	85	CZ	98	22	1[S], 22[N], 15[O], 60[C],
PHE	85	CD1	75	22	1[S], 18[N], 56[C],
PHE	85	CE1	39	22	24[C], 14[N], 1[S],
MET	86	CG	421	22	64[O], 306[C], 9[F], 9[S], 33[N],
MET	86	CE	427	22	9[S], 32[N], 308[C], 9[F], 69[O],
MET	86	SD	434	22	65[O], 311[C], 9[F], 10[S], 39[N],
ARG	87	CZ	249	22	141[C], 87[O], 20[N], 1[S],
ARG	87	NE	258	22	83[O], 152[C], 22[N], 1[S],
ARG	87	CD	284	22	171[C], 86[O], 2[S], 25[N],
ARG	87	CG	352	22	42[N], 3[S], 228[C], 79[O],
ILE	88	CG1	652	22	110[N], 7[S], 103[O], 1[F], 431[C],
ILE	88	CG2	583	22	88[O], 379[C], 109[N], 7[S],
ILE	88	CD1	642	22	110[N], 9[S], 2[F], 428[C], 93[O],
LEU	89	CD1	281	22	173[C], 22[O], 85[N], 1[S],
LEU	89	CD2	235	22	85[N], 1[S], 144[C], 5[O],
LEU	89	CG	285	22	1[S], 85[N], 24[O], 175[C],
THR	90	CG2	20	22	1[O], 19[N],
THR	90	OG1	22	22	22[N],
PHE	93	CG	12	22	10[N], 2[C],
PHE	93	CD1	57	22	25[C], 32[N],
PHE	93	CE1	28	22	8[C], 20[N],
PHE	93	CD2	27	22	18[N], 9[C],
PHE	93	CE2	3	22	3[N],
VAL	94	CG2	232	22	22[O], 125[C], 84[N], 1[S],
VAL	94	CG1	174	22	67[N], 86[C], 21[O],
ASP	95	OD1	1	22	1[N],
MET	101	SD	205	22	1[S], 75[N], 3[O], 126[C],
MET	101	CE	201	22	77[N], 1[S], 104[C], 19[O],
MET	101	CG	171	22	52[N], 1[S], 10[O], 108[C],
ASN	103	OD1	369	22	35[O], 9[F], 253[C], 67[N], 5[S],
ASN	103	ND2	364	22	4[S], 60[N], 257[C], 9[F], 34[O],
ASN	103	CG	361	22	5[S], 67[N], 34[O], 246[C], 9[F],
ILE	104	CG2	53	22	1[P], 15[O], 6[F], 29[C], 1[N], 1[S],
ILE	104	CD1	10	22	6[C], 3[O], 1[N],
ILE	104	CG1	24	22	9[C], 6[F], 8[O], 1[N],
HIS	105	CG	150	22	5[S], 5[N], 114[C], 9[F], 17[O],
HIS	105	NE2	100	22	6[S], 5[N], 68[C], 9[F], 12[O],
HIS	105	ND1	246	22	193[C], 9[F], 32[O], 7[S], 5[N],
HIS	105	CE1	189	22	9[F], 155[C], 13[O], 5[N], 7[S],
HIS	105	CD2	81	22	9[F], 52[C], 13[O], 5[N], 2[S],
PRO	106	CD	86	22	3[S], 5[N], 54[C], 9[F], 15[O],
PRO	106	CG	56	22	1[N], 1[S], 9[F], 31[C], 14[O],
SER	107	OG	15	22	12[O], 3[F],
LEU	109	CD2	17	22	5[C], 12[O],
LEU	109	CG	8	22	8[O],
LEU	109	CD1	30	22	25[O], 5[C],
LYS	113	CG	5	22	5[O],
VAL	115	CG2	293	22	9[F], 198[C], 55[O], 23[N], 8[S],
VAL	115	CG1	422	22	92[O], 9[F], 289[C], 24[N], 8[S],
ASN	116	CG	2	22	2[O],
ASN	116	ND2	1	22	1[O],
ASN	116	OD1	21	22	4[S], 5[O], 12[C],
THR	117	CG2	21	22	5[F], 8[C], 8[O],
THR	117	OG1	41	22	3[S], 9[O], 8[F], 21[C],
HIS	118	CD2	5	22	3[C], 2[O],
HIS	118	CG	4	22	2[O], 2[C],
HIS	118	ND1	4	22	2[C], 2[O],
HIS	118	CE1	4	22	2[O], 2[C],
HIS	118	NE2	7	22	2[F], 3[C], 2[O],
GLN	119	CD	5	22	1[N], 3[C], 1[O],
GLN	119	OE1	4	22	1[O], 3[C],
GLN	119	NE2	10	22	1[N], 6[C], 3[O],
GLN	119	CG	1	22	1[O],
HIS	134	CG	105	22	11[N], 67[C], 27[O],
HIS	134	NE2	284	22	33[O], 6[F], 197[C], 47[N], 1[S],
HIS	134	CD2	159	22	107[C], 5[F], 33[O], 14[N],
HIS	134	CE1	293	22	1[S], 61[N], 32[O], 195[C], 4[F],
HIS	134	ND1	175	22	27[O], 126[C], 22[N],
VAL	136	CG2	289	22	87[N], 1[S], 178[C], 23[O],
VAL	136	CG1	281	22	1[S], 86[N], 172[C], 22[O],
THR	137	OG1	143	22	22[O], 62[C], 59[N],
THR	137	CG2	74	22	27[N], 21[O], 26[C],
SER	138	OG	85	22	2[O], 23[C], 60[N],
GLU	139	OE2	3	22	1[N], 1[O], 1[C],
GLU	139	CG	82	22	37[N], 21[O], 24[C],
GLU	139	CD	3	22	1[N], 2[O],
LEU	140	CD1	564	22	76[O], 371[C], 108[N], 9[S],
LEU	140	CD2	575	22	76[O], 380[C], 2[F], 9[S], 108[N],
LEU	140	CG	527	22	61[O], 352[C], 9[S], 105[N],
ASP	141	CG	397	22	9[F], 296[C], 34[O], 49[N], 9[S],
ASP	141	OD1	417	22	9[F], 303[C], 35[O], 60[N], 10[S],
ASP	141	OD2	385	22	41[O], 288[C], 9[F], 10[S], 37[N],
VAL	159	CG1	3	22	2[C], 1[O],
GLU	164	CD	1	22	1[O],
GLU	164	OE1	1	22	1[O],
GLU	164	OE2	1	22	1[O],
VAL	166	CG1	6	22	4[C], 2[O],
VAL	166	CG2	1	22	1[O],
HIS	167	CD2	24	22	11[C], 10[O], 1[P], 2[N],
HIS	167	ND1	20	22	1[P], 8[O], 10[C], 1[N],
HIS	167	CG	17	22	1[N], 9[C], 6[O], 1[P],
HIS	167	CE1	23	22	1[P], 9[O], 12[C], 1[N],
HIS	167	NE2	26	22	2[N], 1[P], 10[O], 13[C],
GLU	170	OE1	24	22	2[N], 1[F], 11[C], 9[O], 1[P],
GLU	170	CD	23	22	11[C], 3[F], 7[O], 1[P], 1[N],
GLU	170	CG	15	22	1[P], 5[O], 8[C], 1[N],
GLU	170	OE2	30	22	1[P], 7[O], 14[C], 6[F], 2[N],
HIS	171	CD2	8	22	2[C], 5[O], 1[P],
HIS	171	CG	3	22	1[P], 2[O],
HIS	171	CE1	5	22	1[P], 4[O],
HIS	171	ND1	3	22	2[O], 1[P],
HIS	171	NE2	11	22	1[P], 6[O], 4[C],
TYR	174	CD2	3	22	1[O], 2[C],
TYR	174	CE2	4	22	1[O], 2[C], 1[N],
Total = 156


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