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: ADP_A_3(1F3O) / Model_7(1F3O/A) = [5.9]	Download	954.66	3.53	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK
Complex: ANP_J_5(3C41) / Model_14(3C41/J) = [5.7]	Download	1058.86	-4.94	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK
Complex: ATP_J_5(4YMU) / Model_45(4YMU/J) = [5.3]	Download	928.34	2.89	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK
Complex: 128_A_2(2PMK) / Model_66(2PMK/A) = [4.9]	Download	650.43	-1.77	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK
Complex: AT4_D_8(2OLK) / Model_29(2OLK/D) = [4.6]	Download	963.94	8.88	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK
Consensus [pKd Mean = 5.28]	-	911 (s=137)	1 (s=4)	MIELKNITKTIGGKVILDNLSLRIDQGDLVAIVGKSGSGKSTLLNLLGLIDGDYSGRYEIFGQTNLAVNSAKSQTIIREHISYLFQNFALIDDETVEYNLMLALKYVKLPKKDKLKKVEEILERVGLSATLHQRVSELSGGEQQRIAVARAILKPSQLILADEPTGSLDPENRDLVLKFLLEMNREGKTVIIVTHDAYVAQQCHRVIELGEGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	CE	34	5	1[O], 16[N], 17[C],
LYS	9	CG	28	5	14[C], 10[N], 4[O],
LYS	9	CD	8	5	4[N], 4[C],
LYS	9	NZ	12	5	6[N], 6[C],
ILE	11	CG1	76	5	40[C], 20[N], 16[O],
ILE	11	CG2	70	5	37[C], 20[N], 13[O],
ILE	11	CD1	67	5	37[C], 10[O], 20[N],
LYS	14	CE	37	5	19[C], 10[O], 8[N],
LYS	14	CG	35	5	9[O], 7[N], 19[C],
LYS	14	NZ	44	5	11[O], 9[N], 23[C], 1[P],
LYS	14	CD	46	5	10[O], 9[N], 27[C],
ILE	16	CG2	114	5	46[C], 8[P], 18[N], 42[O],
ILE	16	CD1	103	5	30[O], 21[N], 48[C], 4[P],
ILE	16	CG1	105	5	21[N], 31[O], 4[P], 49[C],
LEU	17	CD2	29	5	7[C], 5[P], 17[O],
LEU	17	CD1	6	5	6[O],
LEU	17	CG	20	5	7[C], 3[P], 10[O],
ILE	32	CG2	9	5	8[O], 1[P],
LYS	35	CG	1	5	1[O],
SER	36	OG	55	5	35[O], 2[N], 1[S], 9[P], 8[C],
SER	38	OG	52	5	1[N], 34[O], 1[S], 11[P], 5[C],
LYS	40	CG	57	5	1[S], 12[P], 4[C], 39[O], 1[N],
LYS	40	CE	50	5	35[O], 1[N], 1[C], 12[P], 1[S],
LYS	40	CD	46	5	12[P], 1[S], 1[N], 32[O],
LYS	40	NZ	57	5	4[C], 12[P], 1[S], 1[N], 39[O],
SER	41	OG	74	5	1[S], 12[P], 16[C], 41[O], 4[N],
THR	42	CG2	87	5	6[P], 39[C], 16[N], 26[O],
THR	42	OG1	136	5	49[O], 26[N], 1[S], 10[P], 50[C],
LEU	44	CG	3	5	3[O],
LEU	44	CD1	2	5	2[O],
ASN	45	ND2	49	5	14[C], 4[P], 19[O], 12[N],
ASN	45	OD1	18	5	10[O], 4[N], 3[C], 1[P],
ASN	45	CG	26	5	9[O], 8[N], 6[C], 3[P],
ILE	50	CD1	1	5	1[N],
ILE	50	CG2	2	5	2[N],
ILE	50	CG1	1	5	1[N],
ASP	51	OD1	21	5	9[N], 12[C],
ASP	51	OD2	45	5	1[P], 20[C], 17[N], 7[O],
ASP	51	CG	23	5	11[N], 1[O], 11[C],
TYR	54	CZ	2	5	1[N], 1[C],
TYR	54	CE1	2	5	2[C],
GLN	86	NE2	5	5	1[P], 1[S], 3[O],
GLN	86	OE1	14	5	3[P], 1[S], 10[O],
GLN	86	CG	1	5	1[O],
GLN	86	CD	8	5	1[S], 1[P], 6[O],
ASP	162	OD1	25	5	6[P], 1[S], 17[O], 1[N],
ASP	162	OD2	36	5	1[S], 10[P], 24[O], 1[N],
ASP	162	CG	21	5	5[P], 1[N], 15[O],
GLU	163	CG	21	5	15[O], 5[P], 1[S],
GLU	163	CD	30	5	1[S], 7[P], 1[N], 21[O],
GLU	163	OE1	32	5	1[N], 23[O], 7[P], 1[S],
GLU	163	OE2	32	5	23[O], 1[N], 7[P], 1[S],
VAL	193	CG1	37	5	1[S], 9[P], 26[O], 1[N],
VAL	193	CG2	19	5	14[O], 5[P],
HIS	195	CE1	11	5	8[O], 1[S], 2[P],
HIS	195	ND1	8	5	1[P], 7[O],
HIS	195	CD2	11	5	3[P], 1[S], 7[O],
HIS	195	CG	5	5	1[P], 4[O],
HIS	195	NE2	16	5	4[P], 1[S], 11[O],
LEU	209	CG	5	5	4[O], 1[P],
LEU	209	CD2	9	5	1[C], 2[P], 6[O],
LEU	209	CD1	11	5	3[P], 8[O],
Total = 62


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