Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 0VD_A_6(4G09) / Model_3(4G09/A) = [4.6]	Download	1084.51	11.19	MMRRLSTQDQNFKQVFAELLAFETVNDPNLVQTVDQIIADVRQHGDDHVLKLTQQFDRHPAHQFSDLELSQQQLKAAFDGLNQEIREALQLAADRIRTFHEAQKQDSWTYVDDLGNTLGQKVTPLDRVGIYVPGGLASYPSSVLMNAVPAHVAGVPEIIMVVPAPNGELNPLVLAAAYLAGVSRVFTIGGAQAVAALAYGTQTVPRVDKITGPGNRFVAAAKRAVFGQLGIDMIAGPSEILVYAEGVNNAEWLAMDVLSQAEHDTVAQAIFITPDGALLEAVESAIEKHLNELPKAEIARTSIENRGALVLVKDRAEAVDLINQVAPEHLELCLDDAEAMSQDIRHAGAIFMGRYTPEAIGDYCAGPNHVLPTSGTARFSSPLGVYDFQKRSSLIMCSKDGVKTLAKTADVLAVQENLDAHARSARYRYQ
Complex: HIS_A_5(1KAH) / Model_6(1KAH/A) = [3.3]	Download	4450.32	30.13	MMRRLSTQDQNFKQVFAELLAFETVNDPNLVQTVDQIIADVRQHGDDHVLKLTQQFDRHPAHQFSDLELSQQQLKAAFDGLNQEIREALQLAADRIRTFHEAQKQDSWTYVDDLGNTLGQKVTPLDRVGIYVPGGLASYPSSVLMNAVPAHVAGVPEIIMVVPAPNGELNPLVLAAAYLAGVSRVFTIGGAQAVAALAYGTQTVPRVDKITGPGNRFVAAAKRAVFGQLGIDMIAGPSEILVYAEGVNNAEWLAMDVLSQAEHDTVAQAIFITPDGALLEAVESAIEKHLNELPKAEIARTSIENRGALVLVKDRAEAVDLINQVAPEHLELCLDDAEAMSQDIRHAGAIFMGRYTPEAIGDYCAGPNHVLPTSGTARFSSPLGVYDFQKRSSLIMCSKDGVKTLAKTADVLAVQENLDAHARSARYRYQ
Consensus [pKd Mean = 3.95]	-	2767 (s=1682)	20 (s=9)	MMRRLSTQDQNFKQVFAELLAFETVNDPNLVQTVDQIIADVRQHGDDHVLKLTQQFDRHPAHQFSDLELSQQQLKAAFDGLNQEIREALQLAADRIRTFHEAQKQDSWTYVDDLGNTLGQKVTPLDRVGIYVPGGLASYPSSVLMNAVPAHVAGVPEIIMVVPAPNGELNPLVLAAAYLAGVSRVFTIGGAQAVAALAYGTQTVPRVDKITGPGNRFVAAAKRAVFGQLGIDMIAGPSEILVYAEGVNNAEWLAMDVLSQAEHDTVAQAIFITPDGALLEAVESAIEKHLNELPKAEIARTSIENRGALVLVKDRAEAVDLINQVAPEHLELCLDDAEAMSQDIRHAGAIFMGRYTPEAIGDYCAGPNHVLPTSGTARFSSPLGVYDFQKRSSLIMCSKDGVKTLAKTADVLAVQENLDAHARSARYRYQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	131	CD2	2	2	2[C],
TYR	131	CE2	2	2	2[C],
VAL	132	CG1	1	2	1[C],
PRO	133	CG	11	2	1[O], 10[C],
PRO	133	CD	11	2	10[C], 1[O],
TYR	139	CG	27	2	1[O], 4[N], 22[C],
TYR	139	CZ	28	2	1[O], 4[N], 23[C],
TYR	139	CD2	22	2	1[O], 16[C], 5[N],
TYR	139	CD1	30	2	24[C], 5[N], 1[O],
TYR	139	CE2	22	2	1[O], 5[N], 16[C],
TYR	139	CE1	30	2	24[C], 5[N], 1[O],
PRO	140	CG	1	2	1[N],
PRO	140	CD	4	2	2[N], 2[C],
SER	141	OG	19	2	5[N], 14[C],
SER	142	OG	24	2	2[O], 4[N], 18[C],
MET	145	CG	9	2	7[C], 1[N], 1[O],
MET	145	SD	2	2	2[C],
MET	145	CE	8	2	2[N], 6[C],
ASN	146	CG	1	2	1[C],
ASN	146	ND2	4	2	3[C], 1[O],
ASN	146	OD1	1	2	1[C],
PRO	213	CD	11	2	10[C], 1[O],
PRO	213	CG	17	2	15[C], 2[O],
ASN	215	CG	2	2	2[C],
ASN	215	ND2	2	2	2[C],
SER	238	OG	23	2	4[N], 15[C], 4[O],
ILE	240	CD1	1	2	1[N],
GLN	260	NE2	19	2	3[O], 12[C], 4[N],
GLN	260	CD	15	2	9[C], 3[N], 3[O],
GLN	260	CG	6	2	2[O], 2[N], 2[C],
GLN	260	OE1	14	2	2[O], 9[C], 3[N],
GLU	262	OE1	3	2	2[N], 1[C],
GLU	262	CD	2	2	2[C],
GLU	262	OE2	3	2	1[C], 2[N],
GLU	262	CG	4	2	2[C], 2[N],
HIS	263	NE2	32	2	4[O], 6[N], 22[C],
HIS	263	CE1	34	2	4[O], 6[N], 24[C],
HIS	263	CG	33	2	4[O], 23[C], 6[N],
HIS	263	ND1	35	2	4[O], 25[C], 6[N],
HIS	263	CD2	32	2	4[O], 22[C], 6[N],
ASP	264	OD2	4	2	3[C], 1[O],
ASP	264	CG	8	2	8[C],
ASP	264	OD1	10	2	9[C], 1[O],
VAL	266	CG2	1	2	1[C],
ILE	298	CD1	1	2	1[C],
GLU	328	OE2	20	2	15[C], 2[N], 3[O],
GLU	328	CG	14	2	3[O], 2[N], 9[C],
GLU	328	OE1	18	2	3[O], 2[N], 13[C],
GLU	328	CD	18	2	2[N], 13[C], 3[O],
HIS	329	CG	13	2	3[O], 2[N], 8[C],
HIS	329	CD2	15	2	3[O], 3[N], 9[C],
HIS	329	CE1	20	2	3[O], 13[C], 4[N],
HIS	329	ND1	17	2	3[N], 11[C], 3[O],
HIS	329	NE2	21	2	4[N], 14[C], 3[O],
PHE	351	CE1	2	2	2[O],
PHE	351	CZ	4	2	2[N], 2[O],
GLU	358	OE1	20	2	12[C], 5[N], 3[O],
GLU	358	CG	16	2	4[N], 9[C], 3[O],
GLU	358	CD	20	2	5[N], 12[C], 3[O],
GLU	358	OE2	22	2	3[O], 15[C], 4[N],
ASP	362	OD1	26	2	17[C], 6[N], 3[O],
ASP	362	CG	25	2	16[C], 6[N], 3[O],
ASP	362	OD2	25	2	6[N], 16[C], 3[O],
TYR	363	CE2	14	2	9[C], 5[N],
TYR	363	CE1	15	2	9[C], 6[N],
TYR	363	CZ	15	2	6[N], 9[C],
TYR	363	CG	12	2	8[C], 4[N],
TYR	363	CD2	13	2	8[C], 5[N],
TYR	363	CD1	13	2	8[C], 5[N],
ASN	368	OD1	1	2	1[O],
HIS	369	CD2	29	2	4[O], 19[C], 6[N],
HIS	369	CE1	30	2	6[N], 20[C], 4[O],
HIS	369	NE2	30	2	4[O], 20[C], 6[N],
HIS	369	ND1	28	2	19[C], 6[N], 3[O],
HIS	369	CG	28	2	3[O], 19[C], 6[N],
VAL	370	CG1	8	2	2[O], 6[C],
VAL	370	CG2	12	2	3[O], 9[C],
LEU	371	CG	14	2	3[O], 9[C], 2[N],
LEU	371	CD2	4	2	2[O], 2[C],
LEU	371	CD1	14	2	9[C], 2[N], 3[O],
THR	373	OG1	4	2	3[C], 1[O],
THR	373	CG2	10	2	8[C], 2[O],
GLU	416	OE1	8	2	5[C], 3[N],
GLU	416	OE2	6	2	2[N], 4[C],
GLU	416	CG	5	2	2[N], 3[C],
GLU	416	CD	6	2	2[N], 4[C],
LEU	418	CG	5	2	2[N], 3[C],
LEU	418	CD2	6	2	3[C], 3[N],
LEU	418	CD1	8	2	3[N], 5[C],
HIS	421	CE1	9	2	3[N], 6[C],
HIS	421	CD2	8	2	5[C], 3[N],
HIS	421	CG	7	2	4[C], 3[N],
HIS	421	ND1	8	2	3[N], 5[C],
HIS	421	NE2	10	2	6[C], 3[N], 1[O],
Total = 94


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