Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: 6PR_C_7(2H3E) / Model_67(2H3E/C) = [7.3]	Download	480.89	11.30	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN
Complex: 1IP_C_9(2IPO) / Model_65(2IPO/C) = [6.5]	Download	496.34	11.30	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN
Complex: PAL_B_5(4BJH) / Model_137(4BJH/B) = [6.0]	Download	536.40	8.41	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN
Complex: EOB_A_9(2FZG) / Model_72(2FZG/A) = [5.1]	Download	860.17	20.27	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN
Complex: CP_A_4(3R7F) / Model_3(3R7F/A) = [4.5]	Download	307.98	13.62	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN
Consensus [pKd Mean = 5.88]	-	536 (s=179)	12 (s=4)	MSENQQALNHVVSMEDLTVDQVMKLIKRGIEFKNGAQIPYEDHPIVSNLFFEDSTRTHKSFEVAEIKLGLERLDFDVKTSSVNKGETLYDTILTLSALGVDVCVIRHPEVDYYRELIASPTITTSIINGGDGSGQHPSQSLLDLMTIYEEFGHFEGLKVAIAGDLDHSRVAKSNMQILKRLGSELFFAGPEEWRSQEFADYGKFVTIDEIIDQVDVMMFLRVQHERHDSGAVFSKEDYHAQHGLTQERYDRLKETAILMHPAPINRDVEIADHLVEAPKSRIVQQMTNGVFVRMAILESVLASRNAN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	50	CG	5	7	5[O],
PHE	50	CZ	10	7	6[O], 4[P],
PHE	50	CE1	9	7	1[P], 8[O],
PHE	50	CD2	14	7	1[C], 4[P], 9[O],
PHE	50	CD1	3	7	1[P], 2[O],
PHE	50	CE2	28	7	6[P], 19[O], 3[C],
GLU	52	CG	11	7	1[C], 1[P], 9[O],
GLU	52	CD	23	7	2[N], 6[C], 13[O], 2[P],
GLU	52	OE2	12	7	7[O], 1[P], 1[N], 3[C],
GLU	52	OE1	34	7	2[N], 11[C], 18[O], 3[P],
ASP	53	CG	5	7	5[O],
ASP	53	OD1	4	7	2[O], 1[P], 1[C],
ASP	53	OD2	3	7	3[O],
SER	54	OG	75	7	28[C], 8[N], 8[P], 31[O],
THR	55	OG1	29	7	5[C], 1[N], 6[P], 17[O],
THR	55	CG2	25	7	4[C], 5[P], 16[O],
ARG	56	CG	60	7	7[N], 20[C], 26[O], 7[P],
ARG	56	NE	77	7	9[N], 28[C], 32[O], 8[P],
ARG	56	CZ	74	7	26[C], 9[N], 8[P], 31[O],
ARG	56	CD	62	7	7[P], 25[O], 23[C], 7[N],
THR	57	OG1	87	7	35[O], 8[P], 10[N], 34[C],
THR	57	CG2	69	7	24[C], 8[N], 7[P], 30[O],
HIS	58	CG	5	7	5[O],
LYS	59	CG	4	7	4[O],
LYS	59	CE	1	7	1[O],
LYS	59	CD	2	7	2[O],
SER	60	OG	9	7	8[O], 1[C],
PHE	61	CD2	1	7	1[O],
ARG	106	NE	87	7	11[N], 33[C], 35[O], 8[P],
ARG	106	CG	37	7	22[O], 6[P], 8[C], 1[N],
ARG	106	CD	70	7	8[P], 34[O], 22[C], 6[N],
ARG	106	CZ	90	7	8[P], 36[O], 35[C], 11[N],
HIS	136	CE1	82	7	11[N], 34[C], 29[O], 8[P],
HIS	136	CG	76	7	25[O], 3[P], 11[N], 37[C],
HIS	136	NE2	96	7	40[O], 8[P], 11[N], 37[C],
HIS	136	ND1	67	7	4[P], 22[O], 31[C], 10[N],
HIS	136	CD2	94	7	37[C], 11[N], 9[P], 37[O],
SER	138	OG	8	7	2[C], 6[O],
GLN	139	CG	65	7	2[P], 17[O], 36[C], 10[N],
GLN	139	OE1	94	7	9[P], 37[O], 37[C], 11[N],
GLN	139	NE2	51	7	11[O], 1[P], 9[N], 30[C],
GLN	139	CD	80	7	25[O], 7[P], 11[N], 37[C],
LEU	142	CD1	6	7	2[C], 2[N], 2[O],
LEU	142	CG	4	7	2[N], 1[C], 1[O],
LEU	142	CD2	15	7	5[O], 7[C], 3[N],
ASP	143	OD2	6	7	3[C], 3[N],
ASP	143	OD1	5	7	1[O], 1[C], 3[N],
ASP	164	OD1	4	7	1[P], 2[O], 1[C],
ASP	164	OD2	2	7	2[O],
ASP	164	CG	2	7	2[O],
SER	168	OG	38	7	21[C], 4[N], 1[P], 12[O],
ARG	169	CG	59	7	22[O], 2[P], 8[N], 27[C],
ARG	169	CD	56	7	28[C], 7[N], 1[P], 20[O],
ARG	169	NE	88	7	6[P], 35[O], 37[C], 10[N],
ARG	169	CZ	89	7	7[P], 34[O], 37[C], 11[N],
VAL	170	CG1	56	7	1[P], 18[O], 28[C], 9[N],
VAL	170	CG2	75	7	26[O], 2[P], 11[N], 36[C],
LEU	220	CG	19	7	1[N], 10[C], 1[P], 7[O],
LEU	220	CD2	38	7	7[N], 19[C], 11[O], 1[P],
LEU	220	CD1	15	7	7[O], 1[P], 1[N], 6[C],
ARG	221	NE	62	7	23[O], 4[P], 27[C], 8[N],
ARG	221	CZ	63	7	28[C], 8[N], 3[P], 24[O],
ARG	221	CD	44	7	16[O], 2[P], 5[N], 21[C],
ARG	221	CG	26	7	10[O], 2[P], 3[N], 11[C],
GLN	223	CG	30	7	14[O], 1[P], 2[N], 13[C],
GLN	223	NE2	37	7	1[P], 14[O], 17[C], 5[N],
GLN	223	OE1	44	7	18[C], 5[N], 1[P], 20[O],
GLN	223	CD	33	7	5[N], 13[C], 14[O], 1[P],
HIS	224	NE2	2	7	1[O], 1[N],
HIS	224	CD2	3	7	1[N], 1[C], 1[O],
GLU	225	OE2	23	7	12[O], 2[N], 9[C],
GLU	225	CG	3	7	2[O], 1[N],
GLU	225	OE1	23	7	9[C], 4[N], 10[O],
GLU	225	CD	17	7	5[C], 2[N], 10[O],
ARG	226	CD	13	7	7[O], 4[C], 2[N],
ARG	226	CG	1	7	1[O],
ARG	226	CZ	23	7	9[O], 2[N], 12[C],
ARG	226	NE	24	7	2[N], 12[C], 10[O],
HIS	260	CG	14	7	1[P], 6[O], 7[C],
HIS	260	NE2	17	7	7[O], 1[P], 1[N], 8[C],
HIS	260	ND1	36	7	7[N], 19[C], 9[O], 1[P],
HIS	260	CE1	32	7	9[O], 1[P], 7[N], 15[C],
HIS	260	CD2	10	7	6[O], 1[P], 1[N], 2[C],
PRO	261	CD	61	7	18[O], 1[P], 11[N], 31[C],
PRO	261	CG	76	7	36[C], 11[N], 2[P], 27[O],
PRO	263	CD	98	7	37[C], 11[N], 9[P], 41[O],
PRO	263	CG	83	7	36[O], 9[P], 8[N], 30[C],
ASN	265	CG	1	7	1[O],
ASN	265	OD1	1	7	1[O],
ASN	265	ND2	1	7	1[O],
GLU	269	CG	2	7	2[O],
GLU	269	CD	6	7	1[P], 5[O],
GLU	269	OE2	8	7	1[P], 5[O], 2[C],
GLU	269	OE1	4	7	3[O], 1[P],
ILE	282	CG2	1	7	1[O],
GLN	285	CD	1	7	1[O],
GLN	285	NE2	3	7	2[N], 1[C],
GLN	285	OE1	3	7	1[O], 1[N], 1[C],
MET	286	SD	22	7	4[N], 9[C], 7[O], 2[P],
MET	286	CE	9	7	3[O], 2[N], 4[C],
MET	286	CG	15	7	4[O], 8[C], 3[N],
ARG	293	CZ	35	7	4[N], 13[C], 14[O], 4[P],
ARG	293	NE	9	7	2[C], 7[O],
Total = 103


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