Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: KPR_B_7(5LNT) / Model_47(5LNT/B) = [4.1]	Download	328.76	23.50	MTENRYELNKNLAQMLKGGVIMDVQNPEQARIAEAAGAAAVMALERIPADIRAAGGVSRMSDPKMIKEIQEAVSIPVMAKVRIGHFVEAQILEAIEIDYIDESEVLSPADDRFHVDKKEFQVPFVCGAKDLGEALRRIAEGASMIRTKGEPGTGDIVQAVRHMRMMNQEIRRIQNLREDELYVAAKDLQVPVELVQYVHEHGKLPVVNFAAGGVATPADAALMMQLGAEGVFVGSGIFKSGDPVKRASAIVKAVTNFRNPQILAQISEDLGEAMVGINENEIQILMAERGK
Complex: 5RP_D_11(5LNS) / Model_33(5LNS/D) = [4.1]	Download	327.32	25.67	MTENRYELNKNLAQMLKGGVIMDVQNPEQARIAEAAGAAAVMALERIPADIRAAGGVSRMSDPKMIKEIQEAVSIPVMAKVRIGHFVEAQILEAIEIDYIDESEVLSPADDRFHVDKKEFQVPFVCGAKDLGEALRRIAEGASMIRTKGEPGTGDIVQAVRHMRMMNQEIRRIQNLREDELYVAAKDLQVPVELVQYVHEHGKLPVVNFAAGGVATPADAALMMQLGAEGVFVGSGIFKSGDPVKRASAIVKAVTNFRNPQILAQISEDLGEAMVGINENEIQILMAERGK
Complex: R5P_A_8(4ADU) / Model_93(4ADU/A) = [3.5]	Download	357.84	24.00	MTENRYELNKNLAQMLKGGVIMDVQNPEQARIAEAAGAAAVMALERIPADIRAAGGVSRMSDPKMIKEIQEAVSIPVMAKVRIGHFVEAQILEAIEIDYIDESEVLSPADDRFHVDKKEFQVPFVCGAKDLGEALRRIAEGASMIRTKGEPGTGDIVQAVRHMRMMNQEIRRIQNLREDELYVAAKDLQVPVELVQYVHEHGKLPVVNFAAGGVATPADAALMMQLGAEGVFVGSGIFKSGDPVKRASAIVKAVTNFRNPQILAQISEDLGEAMVGINENEIQILMAERGK
Consensus [pKd Mean = 3.90]	-	337 (s=14)	24 (s=1)	MTENRYELNKNLAQMLKGGVIMDVQNPEQARIAEAAGAAAVMALERIPADIRAAGGVSRMSDPKMIKEIQEAVSIPVMAKVRIGHFVEAQILEAIEIDYIDESEVLSPADDRFHVDKKEFQVPFVCGAKDLGEALRRIAEGASMIRTKGEPGTGDIVQAVRHMRMMNQEIRRIQNLREDELYVAAKDLQVPVELVQYVHEHGKLPVVNFAAGGVATPADAALMMQLGAEGVFVGSGIFKSGDPVKRASAIVKAVTNFRNPQILAQISEDLGEAMVGINENEIQILMAERGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	21	CG2	10	3	4[O], 1[N], 5[C],
ILE	21	CD1	3	3	2[O], 1[N],
ILE	21	CG1	2	3	1[O], 1[N],
ASP	23	OD2	38	3	19[O], 1[N], 15[C], 3[P],
ASP	23	OD1	37	3	18[O], 1[N], 15[C], 3[P],
ASP	23	CG	38	3	19[O], 1[N], 15[C], 3[P],
MET	42	CG	21	3	6[O], 1[N], 14[C],
MET	42	SD	17	3	5[O], 1[N], 11[C],
MET	42	CE	19	3	6[O], 1[N], 12[C],
LEU	44	CD1	17	3	10[C], 1[N], 6[O],
LEU	44	CG	14	3	3[O], 1[N], 10[C],
LEU	44	CD2	25	3	1[P], 9[O], 14[C], 1[N],
ILE	47	CD1	6	3	1[P], 5[O],
ILE	47	CG2	17	3	5[C], 10[O], 2[P],
ILE	47	CG1	7	3	5[O], 2[P],
PRO	48	CD	38	3	19[O], 1[N], 15[C], 3[P],
PRO	48	CG	38	3	3[P], 1[N], 15[C], 19[O],
ILE	51	CD1	3	3	1[O], 2[C],
ARG	52	CD	1	3	1[O],
ARG	52	NE	1	3	1[O],
MET	78	SD	5	3	1[N], 2[C], 2[O],
MET	78	CG	2	3	1[O], 1[N],
MET	78	CE	5	3	3[C], 2[O],
LYS	80	CE	28	3	12[O], 15[C], 1[N],
LYS	80	NZ	30	3	2[P], 15[C], 1[N], 12[O],
LYS	80	CD	23	3	1[N], 14[C], 8[O],
LYS	80	CG	20	3	7[O], 1[N], 12[C],
ASP	101	OD1	18	3	11[C], 1[N], 6[O],
ASP	101	CG	20	3	7[O], 12[C], 1[N],
ASP	101	OD2	24	3	1[N], 15[C], 8[O],
SER	103	OG	25	3	15[C], 1[N], 9[O],
GLU	104	CD	17	3	13[C], 4[O],
GLU	104	OE2	26	3	1[N], 15[C], 10[O],
GLU	104	CG	7	3	5[C], 2[O],
GLU	104	OE1	13	3	10[C], 3[O],
VAL	105	CG2	34	3	2[P], 16[O], 1[N], 15[C],
VAL	105	CG1	36	3	17[O], 1[N], 15[C], 3[P],
LEU	106	CD1	1	3	1[C],
LEU	106	CG	3	3	3[C],
LEU	106	CD2	3	3	3[C],
VAL	125	CG2	2	3	1[N], 1[O],
VAL	125	CG1	7	3	1[N], 4[C], 2[O],
ARG	146	CD	26	3	15[C], 1[N], 10[O],
ARG	146	CZ	26	3	10[O], 1[N], 15[C],
ARG	146	NE	26	3	10[O], 15[C], 1[N],
ARG	146	CG	23	3	7[O], 15[C], 1[N],
THR	147	OG1	7	3	2[O], 5[C],
LYS	148	CG	3	3	2[O], 1[C],
LYS	148	CD	2	3	1[O], 1[C],
GLU	150	CG	1	3	1[O],
PRO	151	CG	36	3	3[P], 18[O], 15[C],
PRO	151	CD	33	3	13[C], 17[O], 3[P],
THR	153	CG2	5	3	4[O], 1[P],
THR	153	OG1	11	3	3[P], 8[O],
VAL	214	CG1	8	3	5[O], 3[P],
VAL	214	CG2	16	3	3[C], 10[O], 3[P],
VAL	231	CG1	2	3	2[O],
PHE	232	CE2	22	3	14[C], 1[N], 7[O],
PHE	232	CD1	25	3	9[O], 1[N], 15[C],
PHE	232	CE1	21	3	13[C], 1[N], 7[O],
PHE	232	CG	31	3	2[P], 13[O], 1[N], 15[C],
PHE	232	CD2	29	3	1[N], 15[C], 13[O],
PHE	232	CZ	19	3	1[N], 12[C], 6[O],
VAL	233	CG1	22	3	3[P], 14[O], 5[C],
VAL	233	CG2	19	3	3[P], 2[C], 14[O],
SER	235	OG	31	3	3[P], 12[C], 16[O],
ILE	237	CD1	1	3	1[O],
ILE	237	CG1	2	3	2[O],
LYS	239	CG	3	3	3[O],
MET	274	SD	14	3	11[O], 3[P],
MET	274	CG	7	3	1[P], 6[O],
MET	274	CE	13	3	10[O], 3[P],
Total = 72


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