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: PPE_D_4(1WKH) / Model_96(1WKH/B) = [6.6]	Download	1011.76	21.28	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
Complex: P00_A_3(4JEW) / Model_68(4JEW/A) = [6.4]	Download	950.39	20.28	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
Complex: PXG_B_6(4JEV) / Model_123(4JEV/B) = [5.9]	Download	1149.52	22.93	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
Complex: POI_D_4(1WKG) / Model_98(1WKG/B) = [5.8]	Download	1096.58	26.30	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
Complex: PLP_A_3(2PB2) / Model_64(2PB2/A) = [4.2]	Download	877.89	20.74	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
Consensus [pKd Mean = 5.78]	-	1017 (s=97)	22 (s=2)	MDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	51	CD1	32	5	4[N], 7[O], 21[C],
ILE	51	CG1	19	5	1[N], 6[O], 12[C],
ILE	51	CB	20	5	3[N], 12[C], 5[O],
ILE	51	O	9	5	6[C], 2[O], 1[N],
ILE	51	CA	2	5	2[C],
ILE	51	CG2	29	5	18[C], 7[O], 4[N],
THR	110	O	5	5	5[O],
THR	110	C	2	5	2[O],
THR	111	OG1	23	5	1[C], 17[O], 5[P],
THR	111	N	9	5	9[O],
THR	111	C	26	5	5[P], 17[O], 4[C],
THR	111	O	20	5	5[P], 15[O],
THR	111	CB	25	5	20[O], 5[P],
THR	111	CG2	19	5	5[P], 14[O],
THR	111	CA	21	5	5[P], 16[O],
GLY	112	N	40	5	15[C], 5[P], 20[O],
GLY	112	C	48	5	5[N], 18[C], 20[O], 5[P],
GLY	112	O	40	5	15[O], 5[P], 15[C], 5[N],
GLY	112	CA	50	5	5[P], 20[O], 20[C], 5[N],
ALA	113	O	4	5	4[O],
ALA	113	C	16	5	9[O], 2[P], 5[C],
ALA	113	CB	36	5	20[O], 5[P], 11[C],
ALA	113	CA	40	5	15[C], 5[P], 20[O],
ALA	113	N	44	5	2[N], 17[C], 5[P], 20[O],
GLU	114	N	5	5	5[O],
VAL	116	CB	5	5	4[C], 1[N],
VAL	116	CG2	17	5	12[C], 5[N],
PHE	139	CD2	68	5	48[C], 12[O], 8[N],
PHE	139	CE2	83	5	50[C], 20[O], 4[P], 9[N],
PHE	139	N	7	5	7[C],
PHE	139	O	42	5	5[O], 32[C], 5[N],
PHE	139	C	39	5	5[N], 30[C], 4[O],
PHE	139	CE1	53	5	5[N], 10[O], 1[P], 37[C],
PHE	139	CA	27	5	1[O], 21[C], 5[N],
PHE	139	CG	67	5	50[C], 8[O], 9[N],
PHE	139	CZ	74	5	50[C], 18[O], 6[N],
PHE	139	CB	45	5	8[N], 31[C], 6[O],
PHE	139	CD1	39	5	5[N], 7[O], 27[C],
HIS	140	CA	40	5	35[C], 5[N],
HIS	140	CB	14	5	9[C], 5[N],
HIS	140	C	43	5	5[N], 5[O], 33[C],
HIS	140	ND1	13	5	4[N], 9[C],
HIS	140	CG	10	5	5[N], 5[C],
HIS	140	O	41	5	8[O], 28[C], 5[N],
HIS	140	N	40	5	5[N], 35[C],
HIS	140	CE1	6	5	3[N], 3[C],
GLY	141	CA	49	5	6[N], 5[P], 16[O], 22[C],
GLY	141	O	2	5	1[O], 1[C],
GLY	141	C	18	5	6[O], 12[C],
GLY	141	N	42	5	6[O], 30[C], 6[N],
ARG	142	CA	2	5	2[O],
ARG	142	NE	18	5	1[N], 8[O], 9[C],
ARG	142	CB	4	5	2[O], 2[C],
ARG	142	CZ	13	5	6[O], 7[C],
ARG	142	N	12	5	7[O], 5[C],
ARG	142	CG	9	5	5[O], 4[C],
ARG	142	CD	8	5	4[O], 4[C],
TYR	156	CE1	2	5	1[C], 1[O],
TYR	156	CD1	1	5	1[O],
TYR	156	CZ	1	5	1[O],
GLU	207	CA	3	5	3[C],
GLU	207	OE2	22	5	4[N], 4[O], 14[C],
GLU	207	CB	5	5	5[C],
GLU	207	CG	15	5	5[N], 10[C],
GLU	207	OE1	12	5	1[N], 10[C], 1[O],
GLU	207	CD	21	5	3[O], 13[C], 5[N],
VAL	209	O	4	5	4[C],
GLY	211	C	5	5	1[C], 4[O],
GLY	211	O	2	5	2[O],
GLY	211	N	7	5	4[C], 3[O],
GLY	211	CA	7	5	2[C], 5[O],
GLU	212	CB	17	5	8[O], 6[C], 3[N],
GLU	212	N	10	5	8[O], 2[C],
GLU	212	OE1	31	5	9[O], 19[C], 3[N],
GLU	212	CA	7	5	5[O], 2[C],
GLU	212	C	1	5	1[O],
GLU	212	CD	34	5	3[N], 9[O], 22[C],
GLU	212	OE2	29	5	17[C], 9[O], 3[N],
GLU	212	CG	35	5	3[N], 10[O], 22[C],
ASP	240	C	11	5	6[C], 5[N],
ASP	240	CB	20	5	5[N], 15[C],
ASP	240	CG	30	5	25[C], 5[N],
ASP	240	CA	10	5	5[N], 5[C],
ASP	240	OD1	41	5	5[N], 5[O], 31[C],
ASP	240	OD2	42	5	5[N], 32[C], 5[O],
ASP	240	O	15	5	10[C], 5[N],
GLU	241	CA	1	5	1[C],
GLU	241	C	5	5	5[C],
GLU	241	N	4	5	4[C],
VAL	242	CG2	46	5	6[O], 35[C], 5[N],
VAL	242	N	22	5	17[C], 5[N],
VAL	242	O	11	5	8[C], 3[O],
VAL	242	C	31	5	5[N], 5[O], 21[C],
VAL	242	CG1	69	5	7[N], 40[C], 5[P], 17[O],
VAL	242	CA	36	5	5[N], 4[O], 27[C],
VAL	242	CB	55	5	10[O], 40[C], 5[N],
GLN	243	CB	34	5	7[O], 21[C], 6[N],
GLN	243	CG	21	5	7[O], 14[C],
GLN	243	CD	27	5	17[C], 7[O], 3[N],
GLN	243	CA	21	5	5[O], 16[C],
GLN	243	NE2	42	5	29[C], 10[O], 3[N],
GLN	243	N	30	5	5[O], 20[C], 5[N],
GLN	243	OE1	12	5	1[N], 4[C], 7[O],
GLN	243	C	4	5	1[O], 3[C],
SER	244	N	3	5	3[C],
ALA	268	CB	15	5	10[O], 5[P],
LYS	269	N	5	5	5[O],
LYS	269	CA	1	5	1[O],
LYS	269	CD	34	5	4[N], 19[C], 10[O], 1[P],
LYS	269	CE	76	5	23[O], 4[P], 45[C], 4[N],
LYS	269	CG	35	5	2[N], 16[C], 16[O], 1[P],
LYS	269	NZ	68	5	5[N], 38[C], 22[O], 3[P],
THR	383	O	2	5	2[O],
ARG	392	CD	2	5	2[O],
ARG	392	NE	6	5	2[C], 4[O],
ARG	392	CZ	8	5	4[C], 4[O],
LEU	394	CD1	1	5	1[O],
Total = 117


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