Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 12D_A_2(3B5J) / Model_36(3B5J/A) = [6.6]	Download	1315.66	24.33	MIQLLRYAKDYRKQIILGPFFKFLEAVFELVLPLMMASLIDNGLKMNDRGKIIEMGLWMVAMSVIGLICAIICQYYASVASQGFGTELRNQLIKKINTFSHNELNHFGTDTLITRMTNDINQLQLALAMVIRLLIRAPFLSIGSVVMAFVIDWEVGLFFLALLPIFSIILFFIIKKTVPLYQKVQEKLDQLNEHVSQNLSGVRVIRAFAQTKKETEKFDKSTNDLANNYLRVSNISALLSPATTLIMNVGIICLLTVGGIKVNIGSLQQGQVLALINYMNQMLLALIVVSNLVVIFTRAEASGNRVKEVLDTENSILEAEVSTTPDFSSEAIIAFDHVDFRYTPDSGLSLQNITFQLKRNTVLGIIGPTGSGKTTLTQLIPRFYDVSSGTVIMDGMDVRSWQLDHLRQQIALVPQTSVLFTGTIRENLQWGKKDATEKECWEALKIAQAEEFVRQLPNGLDTKVMENGKNFSGGQKQRLTIARALIAKPALLILDDSLSALDYQTDLDLRKALQTYLGSTVIIISQRVRSIQEAHHILVMDQGKIAAQGTHEELLAQSAEYQEIVASQEEE
Complex: 128_A_2(2PMK) / Model_26(2PMK/A) = [6.6]	Download	1146.02	24.33	MIQLLRYAKDYRKQIILGPFFKFLEAVFELVLPLMMASLIDNGLKMNDRGKIIEMGLWMVAMSVIGLICAIICQYYASVASQGFGTELRNQLIKKINTFSHNELNHFGTDTLITRMTNDINQLQLALAMVIRLLIRAPFLSIGSVVMAFVIDWEVGLFFLALLPIFSIILFFIIKKTVPLYQKVQEKLDQLNEHVSQNLSGVRVIRAFAQTKKETEKFDKSTNDLANNYLRVSNISALLSPATTLIMNVGIICLLTVGGIKVNIGSLQQGQVLALINYMNQMLLALIVVSNLVVIFTRAEASGNRVKEVLDTENSILEAEVSTTPDFSSEAIIAFDHVDFRYTPDSGLSLQNITFQLKRNTVLGIIGPTGSGKTTLTQLIPRFYDVSSGTVIMDGMDVRSWQLDHLRQQIALVPQTSVLFTGTIRENLQWGKKDATEKECWEALKIAQAEEFVRQLPNGLDTKVMENGKNFSGGQKQRLTIARALIAKPALLILDDSLSALDYQTDLDLRKALQTYLGSTVIIISQRVRSIQEAHHILVMDQGKIAAQGTHEELLAQSAEYQEIVASQEEE
Complex: ATP_F_6(2FGK) / Model_39(2FGK/B) = [6.5]	Download	1113.83	31.85	MIQLLRYAKDYRKQIILGPFFKFLEAVFELVLPLMMASLIDNGLKMNDRGKIIEMGLWMVAMSVIGLICAIICQYYASVASQGFGTELRNQLIKKINTFSHNELNHFGTDTLITRMTNDINQLQLALAMVIRLLIRAPFLSIGSVVMAFVIDWEVGLFFLALLPIFSIILFFIIKKTVPLYQKVQEKLDQLNEHVSQNLSGVRVIRAFAQTKKETEKFDKSTNDLANNYLRVSNISALLSPATTLIMNVGIICLLTVGGIKVNIGSLQQGQVLALINYMNQMLLALIVVSNLVVIFTRAEASGNRVKEVLDTENSILEAEVSTTPDFSSEAIIAFDHVDFRYTPDSGLSLQNITFQLKRNTVLGIIGPTGSGKTTLTQLIPRFYDVSSGTVIMDGMDVRSWQLDHLRQQIALVPQTSVLFTGTIRENLQWGKKDATEKECWEALKIAQAEEFVRQLPNGLDTKVMENGKNFSGGQKQRLTIARALIAKPALLILDDSLSALDYQTDLDLRKALQTYLGSTVIIISQRVRSIQEAHHILVMDQGKIAAQGTHEELLAQSAEYQEIVASQEEE
Complex: ADP_B_2(2FF7) / Model_24(2FF7/A) = [6.3]	Download	1089.73	24.28	MIQLLRYAKDYRKQIILGPFFKFLEAVFELVLPLMMASLIDNGLKMNDRGKIIEMGLWMVAMSVIGLICAIICQYYASVASQGFGTELRNQLIKKINTFSHNELNHFGTDTLITRMTNDINQLQLALAMVIRLLIRAPFLSIGSVVMAFVIDWEVGLFFLALLPIFSIILFFIIKKTVPLYQKVQEKLDQLNEHVSQNLSGVRVIRAFAQTKKETEKFDKSTNDLANNYLRVSNISALLSPATTLIMNVGIICLLTVGGIKVNIGSLQQGQVLALINYMNQMLLALIVVSNLVVIFTRAEASGNRVKEVLDTENSILEAEVSTTPDFSSEAIIAFDHVDFRYTPDSGLSLQNITFQLKRNTVLGIIGPTGSGKTTLTQLIPRFYDVSSGTVIMDGMDVRSWQLDHLRQQIALVPQTSVLFTGTIRENLQWGKKDATEKECWEALKIAQAEEFVRQLPNGLDTKVMENGKNFSGGQKQRLTIARALIAKPALLILDDSLSALDYQTDLDLRKALQTYLGSTVIIISQRVRSIQEAHHILVMDQGKIAAQGTHEELLAQSAEYQEIVASQEEE
Consensus [pKd Mean = 6.50]	-	1166 (s=88)	26 (s=3)	MIQLLRYAKDYRKQIILGPFFKFLEAVFELVLPLMMASLIDNGLKMNDRGKIIEMGLWMVAMSVIGLICAIICQYYASVASQGFGTELRNQLIKKINTFSHNELNHFGTDTLITRMTNDINQLQLALAMVIRLLIRAPFLSIGSVVMAFVIDWEVGLFFLALLPIFSIILFFIIKKTVPLYQKVQEKLDQLNEHVSQNLSGVRVIRAFAQTKKETEKFDKSTNDLANNYLRVSNISALLSPATTLIMNVGIICLLTVGGIKVNIGSLQQGQVLALINYMNQMLLALIVVSNLVVIFTRAEASGNRVKEVLDTENSILEAEVSTTPDFSSEAIIAFDHVDFRYTPDSGLSLQNITFQLKRNTVLGIIGPTGSGKTTLTQLIPRFYDVSSGTVIMDGMDVRSWQLDHLRQQIALVPQTSVLFTGTIRENLQWGKKDATEKECWEALKIAQAEEFVRQLPNGLDTKVMENGKNFSGGQKQRLTIARALIAKPALLILDDSLSALDYQTDLDLRKALQTYLGSTVIIISQRVRSIQEAHHILVMDQGKIAAQGTHEELLAQSAEYQEIVASQEEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	340	CE2	54	4	6[O], 20[N], 28[C],
PHE	340	CZ	34	4	17[C], 1[O], 16[N],
PHE	340	CD2	24	4	7[N], 6[O], 11[C],
TYR	342	CZ	96	4	4[P], 30[O], 22[N], 40[C],
TYR	342	CD2	72	4	36[C], 15[O], 20[N], 1[P],
TYR	342	CD1	91	4	23[O], 22[N], 43[C], 3[P],
TYR	342	CG	80	4	18[O], 22[N], 40[C],
TYR	342	CE2	86	4	39[C], 20[N], 23[O], 4[P],
TYR	342	CE1	99	4	4[P], 29[O], 22[N], 44[C],
THR	343	OG1	17	4	9[N], 8[C],
THR	343	CG2	14	4	8[C], 6[N],
SER	346	OG	28	4	11[N], 5[O], 12[C],
SER	349	OG	82	4	4[P], 23[O], 16[N], 39[C],
LEU	350	CG	12	4	6[O], 6[C],
LEU	350	CD2	20	4	5[C], 12[O], 3[P],
LEU	350	CD1	11	4	2[C], 8[O], 1[P],
ILE	365	CG2	10	4	7[O], 3[P],
PRO	368	CD	5	4	5[O],
PRO	368	CG	4	4	4[O],
THR	369	CG2	66	4	9[P], 37[O], 2[N], 18[C],
THR	369	OG1	30	4	2[N], 23[O], 5[P],
SER	371	OG	43	4	9[P], 30[O], 4[C],
LYS	373	CG	43	4	9[P], 4[C], 30[O],
LYS	373	NZ	44	4	31[O], 4[C], 9[P],
LYS	373	CE	36	4	9[P], 27[O],
LYS	373	CD	35	4	26[O], 9[P],
THR	374	OG1	59	4	32[O], 5[N], 13[C], 9[P],
THR	374	CG2	52	4	8[C], 4[N], 31[O], 9[P],
THR	375	OG1	112	4	41[C], 20[N], 43[O], 8[P],
THR	375	CG2	70	4	4[P], 32[C], 11[N], 23[O],
THR	377	OG1	9	4	9[O],
THR	377	CG2	3	4	3[O],
GLN	378	CD	57	4	16[N], 19[O], 18[C], 4[P],
GLN	378	NE2	72	4	25[C], 19[N], 24[O], 4[P],
GLN	378	OE1	68	4	16[O], 20[N], 28[C], 4[P],
GLN	378	CG	29	4	4[P], 9[O], 8[N], 8[C],
TYR	384	CD2	18	4	11[N], 7[C],
TYR	384	CG	16	4	7[C], 9[N],
TYR	384	CZ	39	4	19[N], 20[C],
TYR	384	CD1	22	4	11[C], 11[N],
TYR	384	CE1	32	4	15[N], 17[C],
TYR	384	CE2	37	4	18[C], 19[N],
GLN	415	NE2	6	4	5[O], 1[P],
GLN	415	CG	4	4	3[O], 1[P],
GLN	415	CD	7	4	1[P], 6[O],
GLN	415	OE1	11	4	3[P], 8[O],
ASP	495	OD1	7	4	5[O], 2[P],
ASP	495	CG	3	4	1[P], 2[O],
ASP	495	OD2	7	4	3[P], 4[O],
ASP	496	OD1	13	4	3[P], 10[O],
ASP	496	CG	17	4	13[O], 4[P],
ASP	496	OD2	21	4	5[P], 16[O],
ILE	524	CG1	13	4	9[O], 4[P],
ILE	524	CG2	27	4	21[O], 6[P],
ILE	524	CD1	25	4	18[O], 7[P],
GLN	526	OE1	10	4	8[O], 2[P],
GLN	526	NE2	9	4	7[O], 2[P],
GLN	526	CG	6	4	1[P], 5[O],
GLN	526	CD	8	4	2[P], 6[O],
MET	540	SD	18	4	14[O], 4[P],
MET	540	CE	19	4	4[P], 2[C], 13[O],
MET	540	CG	4	4	4[O],
GLN	542	NE2	1	4	1[O],
GLN	542	OE1	1	4	1[O],
Total = 64


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