Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: DFU_B_6(3UES) / Model_50(3UES/B) = [3.4]	Download	265.39	13.87	MVYYPQPVDNLVNKRSCKRRRYITMKKIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPSQLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGKGDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKEILSNPNYGNAGKFAEVWMDGARGEGAQKVNYEFEKWFETIRDLQGDCLIFSTEGTSIRWIGNERGYAGDPLWQKVNLDKLGTEAELNYLQHGDPSGTIFSIGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAGLFDAKDIERPYEFATYRNELYKEDLALGAEVSGPALSADFDCRHLTDGLETSSWASDADLPIQLELDLGSPKTFDVIELREDLKLGQRIAAFHVQVEVDGVWQEFGRGFTVGHKRLLRGPLVEAQKVRVMITEAQSIPVLTKISLYKTPGLSKKEVVQELAFAEKSLAVAKGETLHFRIERSRSSSSLEAKISIQPGTGVHGVAYQDEIYALAFQAGETEKRLTLPTLYFAGDKTLDFYLNLTVDGQLVDQLQVQVS
Complex: OTN_B_8(4OZO) / Model_21(4OZO/B) = [3.4]	Download	1216.34	3.65	MVYYPQPVDNLVNKRSCKRRRYITMKKIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPSQLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGKGDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKEILSNPNYGNAGKFAEVWMDGARGEGAQKVNYEFEKWFETIRDLQGDCLIFSTEGTSIRWIGNERGYAGDPLWQKVNLDKLGTEAELNYLQHGDPSGTIFSIGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAGLFDAKDIERPYEFATYRNELYKEDLALGAEVSGPALSADFDCRHLTDGLETSSWASDADLPIQLELDLGSPKTFDVIELREDLKLGQRIAAFHVQVEVDGVWQEFGRGFTVGHKRLLRGPLVEAQKVRVMITEAQSIPVLTKISLYKTPGLSKKEVVQELAFAEKSLAVAKGETLHFRIERSRSSSSLEAKISIQPGTGVHGVAYQDEIYALAFQAGETEKRLTLPTLYFAGDKTLDFYLNLTVDGQLVDQLQVQVS
Complex: IPT_A_4(4OUE) / Model_4(4OUE/A) = [3.3]	Download	575.24	9.00	MVYYPQPVDNLVNKRSCKRRRYITMKKIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPSQLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGKGDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKEILSNPNYGNAGKFAEVWMDGARGEGAQKVNYEFEKWFETIRDLQGDCLIFSTEGTSIRWIGNERGYAGDPLWQKVNLDKLGTEAELNYLQHGDPSGTIFSIGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAGLFDAKDIERPYEFATYRNELYKEDLALGAEVSGPALSADFDCRHLTDGLETSSWASDADLPIQLELDLGSPKTFDVIELREDLKLGQRIAAFHVQVEVDGVWQEFGRGFTVGHKRLLRGPLVEAQKVRVMITEAQSIPVLTKISLYKTPGLSKKEVVQELAFAEKSLAVAKGETLHFRIERSRSSSSLEAKISIQPGTGVHGVAYQDEIYALAFQAGETEKRLTLPTLYFAGDKTLDFYLNLTVDGQLVDQLQVQVS
Consensus [pKd Mean = 3.37]	-	685 (s=395)	8 (s=4)	MVYYPQPVDNLVNKRSCKRRRYITMKKIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPSQLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGKGDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKEILSNPNYGNAGKFAEVWMDGARGEGAQKVNYEFEKWFETIRDLQGDCLIFSTEGTSIRWIGNERGYAGDPLWQKVNLDKLGTEAELNYLQHGDPSGTIFSIGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAGLFDAKDIERPYEFATYRNELYKEDLALGAEVSGPALSADFDCRHLTDGLETSSWASDADLPIQLELDLGSPKTFDVIELREDLKLGQRIAAFHVQVEVDGVWQEFGRGFTVGHKRLLRGPLVEAQKVRVMITEAQSIPVLTKISLYKTPGLSKKEVVQELAFAEKSLAVAKGETLHFRIERSRSSSSLEAKISIQPGTGVHGVAYQDEIYALAFQAGETEKRLTLPTLYFAGDKTLDFYLNLTVDGQLVDQLQVQVS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	50	CD1	5	3	1[N], 1[O], 3[C],
PHE	50	CG	5	3	1[O], 3[C], 1[N],
PHE	50	CE1	5	3	3[C], 1[O], 1[N],
PHE	50	CD2	9	3	1[N], 3[O], 5[C],
PHE	50	CE2	12	3	8[C], 3[O], 1[N],
PHE	50	CZ	12	3	1[N], 3[O], 8[C],
HIS	52	CD2	10	3	1[N], 3[O], 6[C],
HIS	52	CG	8	3	5[C], 2[O], 1[N],
HIS	52	ND1	8	3	2[O], 5[C], 1[N],
HIS	52	CE1	10	3	1[N], 6[C], 3[O],
HIS	52	NE2	10	3	1[N], 3[O], 6[C],
ASN	56	ND2	3	3	1[C], 2[O],
ASN	56	CG	1	3	1[O],
GLU	62	CG	2	3	1[C], 1[O],
GLU	62	OE1	9	3	5[C], 4[O],
GLU	62	CD	6	3	1[N], 2[C], 3[O],
GLU	62	OE2	14	3	1[N], 2[S], 7[C], 4[O],
TRP	63	CD2	6	3	2[O], 4[C],
TRP	63	CD1	9	3	1[N], 5[C], 3[O],
TRP	63	CG	7	3	4[C], 3[O],
TRP	63	CZ2	9	3	1[N], 3[O], 5[C],
TRP	63	CE2	9	3	3[O], 5[C], 1[N],
TRP	63	NE1	10	3	3[O], 6[C], 1[N],
TRP	63	CZ3	4	3	2[C], 2[O],
TRP	63	CE3	4	3	2[O], 2[C],
VAL	98	CG2	6	3	2[O], 4[C],
VAL	98	CG1	3	3	2[O], 1[C],
HIS	101	ND1	10	3	6[C], 3[O], 1[N],
HIS	101	CG	10	3	1[N], 3[O], 6[C],
HIS	101	CE1	10	3	3[O], 6[C], 1[N],
HIS	101	CD2	10	3	1[N], 6[C], 3[O],
HIS	101	NE2	10	3	1[N], 3[O], 6[C],
HIS	102	CE1	16	3	8[C], 5[O], 1[N], 2[S],
HIS	102	CD2	13	3	2[S], 1[N], 5[O], 5[C],
HIS	102	NE2	24	3	2[S], 1[N], 10[O], 11[C],
HIS	102	ND1	9	3	1[N], 5[C], 3[O],
HIS	102	CG	9	3	1[N], 3[O], 5[C],
TYR	147	CE1	17	3	1[N], 7[O], 9[C],
TYR	147	CE2	10	3	1[N], 3[O], 6[C],
TYR	147	CD1	12	3	4[O], 7[C], 1[N],
TYR	147	CG	5	3	3[C], 1[O], 1[N],
TYR	147	CD2	6	3	1[N], 4[C], 1[O],
TYR	147	CZ	14	3	8[C], 5[O], 1[N],
SER	149	OG	3	3	2[O], 1[C],
PRO	150	CD	1	3	1[O],
PRO	150	CG	1	3	1[O],
TRP	151	CZ3	4	3	3[O], 1[C],
TRP	151	CE3	4	3	3[O], 1[C],
TRP	151	CD2	1	3	1[O],
TRP	193	CG	5	3	3[C], 2[O],
TRP	193	CE3	25	3	1[N], 15[C], 9[O],
TRP	193	NE1	8	3	1[N], 4[O], 3[C],
TRP	193	CZ3	30	3	11[O], 18[C], 1[N],
TRP	193	CZ2	23	3	1[N], 9[O], 13[C],
TRP	193	CD1	1	3	1[C],
TRP	193	CD2	15	3	9[C], 5[O], 1[N],
TRP	193	CE2	15	3	6[O], 8[C], 1[N],
ASP	195	OD2	39	3	2[S], 1[N], 14[O], 22[C],
ASP	195	OD1	43	3	2[S], 2[N], 14[O], 25[C],
ASP	195	CG	39	3	22[C], 14[O], 1[N], 2[S],
GLN	203	CG	1	3	1[O],
GLN	203	NE2	1	3	1[O],
PHE	226	CE1	15	3	8[C], 7[O],
PHE	226	CD2	16	3	8[C], 8[O],
PHE	226	CE2	21	3	9[O], 12[C],
PHE	226	CD1	10	3	6[C], 4[O],
PHE	226	CZ	20	3	8[O], 12[C],
PHE	226	CG	10	3	6[C], 4[O],
SER	227	OG	2	3	1[C], 1[N],
THR	228	CG2	23	3	10[O], 12[C], 1[S],
THR	228	OG1	20	3	8[O], 12[C],
GLU	229	OE1	8	3	4[O], 4[C],
GLU	229	CD	15	3	1[S], 8[C], 6[O],
GLU	229	OE2	19	3	9[O], 8[C], 2[S],
GLU	229	CG	14	3	6[O], 8[C],
THR	231	OG1	1	3	1[O],
TRP	235	CD1	32	3	2[S], 1[N], 10[O], 19[C],
TRP	235	NE1	36	3	2[S], 1[N], 10[O], 23[C],
TRP	235	CD2	33	3	2[S], 1[N], 10[O], 20[C],
TRP	235	CE3	33	3	10[O], 21[C], 2[S],
TRP	235	CZ2	38	3	2[N], 2[S], 23[C], 11[O],
TRP	235	CG	30	3	10[O], 17[C], 2[S], 1[N],
TRP	235	CE2	37	3	2[S], 1[N], 10[O], 24[C],
TRP	235	CZ3	35	3	2[S], 1[N], 11[O], 21[C],
ILE	236	CG1	2	3	2[O],
ASN	238	CG	1	3	1[C],
ASN	238	OD1	1	3	1[C],
GLU	239	OE2	46	3	15[O], 27[C], 2[S], 2[N],
GLU	239	CG	39	3	27[C], 8[O], 2[N], 2[S],
GLU	239	OE1	38	3	9[O], 25[C], 2[S], 2[N],
GLU	239	CD	43	3	27[C], 12[O], 2[N], 2[S],
THR	258	CG2	2	3	2[O],
GLU	261	OE1	36	3	21[C], 12[O], 1[N], 2[S],
GLU	261	OE2	29	3	10[O], 17[C], 2[S],
GLU	261	CD	31	3	10[O], 19[C], 2[S],
GLU	261	CG	23	3	2[S], 13[C], 8[O],
LEU	262	CG	4	3	2[O], 2[C],
LEU	262	CD2	20	3	5[O], 12[C], 2[S], 1[N],
LEU	262	CD1	3	3	3[O],
LEU	265	CD1	8	3	4[C], 4[O],
ASP	281	OD1	27	3	1[N], 19[C], 7[O],
ASP	281	OD2	31	3	22[C], 6[O], 1[N], 2[S],
ASP	281	CG	25	3	1[N], 7[O], 17[C],
TRP	288	CE3	12	3	7[C], 4[O], 1[N],
TRP	288	CZ3	13	3	1[N], 4[O], 8[C],
TRP	288	CE2	22	3	1[N], 7[O], 14[C],
TRP	288	CD2	14	3	5[O], 8[C], 1[N],
TRP	288	CD1	19	3	12[C], 6[O], 1[N],
TRP	288	NE1	27	3	7[O], 18[C], 1[S], 1[N],
TRP	288	CZ2	22	3	14[C], 7[O], 1[N],
TRP	288	CG	12	3	1[N], 5[O], 6[C],
PHE	289	CE1	2	3	2[O],
PHE	289	CG	3	3	2[O], 1[C],
PHE	289	CE2	8	3	3[O], 5[C],
PHE	289	CZ	4	3	2[C], 2[O],
PHE	289	CD1	1	3	1[O],
PHE	289	CD2	5	3	3[C], 2[O],
LEU	317	CD2	3	3	1[O], 2[C],
LEU	317	CG	1	3	1[C],
ASN	319	CG	4	3	3[C], 1[O],
ASN	319	OD1	4	3	1[O], 3[C],
ASN	319	ND2	2	3	2[C],
Total = 122


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