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: MNT_C_8(4LJ7) / Model_44(4LJ7/C) = [7.4]	Download	1297.17	20.26	MRFEKFTNRLQQALSDAQSLAMGKDHTAIAGIHILSTLLEEPSNISLLQQAGARLPELKQKLEQALKDAPTIANPTGDVNLNPEAVKALNLADRYAQKAGDEFLSTDWVLLGLAETGETKNILSAVGVTPDSLRKVIENIRGSDKVMSNNHEDQRDSLNKYTIDLTERALSGKLDPVIGRDDEIRRTIQVLSRRTKNNPVLIGEPGVGKTAIVEGLAQRIVNGEVPEGLKNKRVLSLDLGSLLAGAKYRGEFEERLKAVLKDLAKHEGEIILFIDELHTLVGAGKGDGAMDAGNMLKPALARGELRCVGATTLDEYRQYIEKDAALERRFQKVLVDEPSVEDTIAILRGLKEKYATHHGVQILDSAIIAAAKMSHRYITDRQLPDKAIDLIDEAASRIKMEIDSKPEALDKLDRRLIQLKMQLEAVKKDEDAGSKAEVTHLEKQIAEVEKEYNDLEEVWKAEKTLVEGTKQAQVELDKARIAFEKAQREGDLAEAARLQYGVIPELQKQLEQDEVAEENEEPKLIRTKVTENEIAEVVSAATGIPVAKMMQGEREKLLHMEEFLHDRVVGQDEAVVAVSNAVRRSRAGLSDPNRPSGSFLFLGPTGVGKTELTKALANFLFDSDDAMIRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGVLTEAVRRKPYSVVLFDEVEKAHPDVFNILLQVLDDGRLTDSQGRVVDFKNTVIVMTSNLGSQDVRELGEGATDDEVRTIVMNAVSQHFRPEFINRIDELVIFHSLKKVQIRGIADIQLDRLRSRLVDRDMSLTVDDSAFDLLIDAGFDPVYGARPLKRAIQQQVENTLAQKILSGDFVAGDTILVKGENGHLVFDKLKLS
Complex: ACP_A_2(4LJ9) / Model_15(4LJ9/A) = [6.8]	Download	1352.10	21.08	MRFEKFTNRLQQALSDAQSLAMGKDHTAIAGIHILSTLLEEPSNISLLQQAGARLPELKQKLEQALKDAPTIANPTGDVNLNPEAVKALNLADRYAQKAGDEFLSTDWVLLGLAETGETKNILSAVGVTPDSLRKVIENIRGSDKVMSNNHEDQRDSLNKYTIDLTERALSGKLDPVIGRDDEIRRTIQVLSRRTKNNPVLIGEPGVGKTAIVEGLAQRIVNGEVPEGLKNKRVLSLDLGSLLAGAKYRGEFEERLKAVLKDLAKHEGEIILFIDELHTLVGAGKGDGAMDAGNMLKPALARGELRCVGATTLDEYRQYIEKDAALERRFQKVLVDEPSVEDTIAILRGLKEKYATHHGVQILDSAIIAAAKMSHRYITDRQLPDKAIDLIDEAASRIKMEIDSKPEALDKLDRRLIQLKMQLEAVKKDEDAGSKAEVTHLEKQIAEVEKEYNDLEEVWKAEKTLVEGTKQAQVELDKARIAFEKAQREGDLAEAARLQYGVIPELQKQLEQDEVAEENEEPKLIRTKVTENEIAEVVSAATGIPVAKMMQGEREKLLHMEEFLHDRVVGQDEAVVAVSNAVRRSRAGLSDPNRPSGSFLFLGPTGVGKTELTKALANFLFDSDDAMIRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGVLTEAVRRKPYSVVLFDEVEKAHPDVFNILLQVLDDGRLTDSQGRVVDFKNTVIVMTSNLGSQDVRELGEGATDDEVRTIVMNAVSQHFRPEFINRIDELVIFHSLKKVQIRGIADIQLDRLRSRLVDRDMSLTVDDSAFDLLIDAGFDPVYGARPLKRAIQQQVENTLAQKILSGDFVAGDTILVKGENGHLVFDKLKLS
Complex: ADP_A_4(4FCV) / Model_82(4FCV/A) = [6.7]	Download	1041.73	27.00	MRFEKFTNRLQQALSDAQSLAMGKDHTAIAGIHILSTLLEEPSNISLLQQAGARLPELKQKLEQALKDAPTIANPTGDVNLNPEAVKALNLADRYAQKAGDEFLSTDWVLLGLAETGETKNILSAVGVTPDSLRKVIENIRGSDKVMSNNHEDQRDSLNKYTIDLTERALSGKLDPVIGRDDEIRRTIQVLSRRTKNNPVLIGEPGVGKTAIVEGLAQRIVNGEVPEGLKNKRVLSLDLGSLLAGAKYRGEFEERLKAVLKDLAKHEGEIILFIDELHTLVGAGKGDGAMDAGNMLKPALARGELRCVGATTLDEYRQYIEKDAALERRFQKVLVDEPSVEDTIAILRGLKEKYATHHGVQILDSAIIAAAKMSHRYITDRQLPDKAIDLIDEAASRIKMEIDSKPEALDKLDRRLIQLKMQLEAVKKDEDAGSKAEVTHLEKQIAEVEKEYNDLEEVWKAEKTLVEGTKQAQVELDKARIAFEKAQREGDLAEAARLQYGVIPELQKQLEQDEVAEENEEPKLIRTKVTENEIAEVVSAATGIPVAKMMQGEREKLLHMEEFLHDRVVGQDEAVVAVSNAVRRSRAGLSDPNRPSGSFLFLGPTGVGKTELTKALANFLFDSDDAMIRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGVLTEAVRRKPYSVVLFDEVEKAHPDVFNILLQVLDDGRLTDSQGRVVDFKNTVIVMTSNLGSQDVRELGEGATDDEVRTIVMNAVSQHFRPEFINRIDELVIFHSLKKVQIRGIADIQLDRLRSRLVDRDMSLTVDDSAFDLLIDAGFDPVYGARPLKRAIQQQVENTLAQKILSGDFVAGDTILVKGENGHLVFDKLKLS
Consensus [pKd Mean = 6.97]	-	1230 (s=135)	22 (s=3)	MRFEKFTNRLQQALSDAQSLAMGKDHTAIAGIHILSTLLEEPSNISLLQQAGARLPELKQKLEQALKDAPTIANPTGDVNLNPEAVKALNLADRYAQKAGDEFLSTDWVLLGLAETGETKNILSAVGVTPDSLRKVIENIRGSDKVMSNNHEDQRDSLNKYTIDLTERALSGKLDPVIGRDDEIRRTIQVLSRRTKNNPVLIGEPGVGKTAIVEGLAQRIVNGEVPEGLKNKRVLSLDLGSLLAGAKYRGEFEERLKAVLKDLAKHEGEIILFIDELHTLVGAGKGDGAMDAGNMLKPALARGELRCVGATTLDEYRQYIEKDAALERRFQKVLVDEPSVEDTIAILRGLKEKYATHHGVQILDSAIIAAAKMSHRYITDRQLPDKAIDLIDEAASRIKMEIDSKPEALDKLDRRLIQLKMQLEAVKKDEDAGSKAEVTHLEKQIAEVEKEYNDLEEVWKAEKTLVEGTKQAQVELDKARIAFEKAQREGDLAEAARLQYGVIPELQKQLEQDEVAEENEEPKLIRTKVTENEIAEVVSAATGIPVAKMMQGEREKLLHMEEFLHDRVVGQDEAVVAVSNAVRRSRAGLSDPNRPSGSFLFLGPTGVGKTELTKALANFLFDSDDAMIRIDMSEFMEKHSVSRLVGAPPGYVGYEEGGVLTEAVRRKPYSVVLFDEVEKAHPDVFNILLQVLDDGRLTDSQGRVVDFKNTVIVMTSNLGSQDVRELGEGATDDEVRTIVMNAVSQHFRPEFINRIDELVIFHSLKKVQIRGIADIQLDRLRSRLVDRDMSLTVDDSAFDLLIDAGFDPVYGARPLKRAIQQQVENTLAQKILSGDFVAGDTILVKGENGHLVFDKLKLS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	567	O	22	3	9[N], 1[O], 12[C],
ARG	567	CB	1	3	1[C],
ARG	567	CA	5	3	2[N], 3[C],
ARG	567	C	12	3	6[C], 6[N],
VAL	568	O	12	3	6[C], 6[N],
VAL	568	CA	20	3	9[N], 11[C],
VAL	568	CB	15	3	8[N], 7[C],
VAL	568	CG1	19	3	9[N], 10[C],
VAL	568	N	13	3	6[C], 7[N],
VAL	568	C	16	3	7[C], 9[N],
VAL	568	CG2	14	3	6[C], 8[N],
VAL	569	CG2	15	3	6[C], 9[N],
VAL	569	N	21	3	9[N], 12[C],
VAL	569	CB	20	3	11[C], 9[N],
VAL	569	CG1	12	3	6[N], 6[C],
VAL	569	CA	18	3	9[N], 9[C],
VAL	569	O	20	3	10[N], 10[C],
VAL	569	C	15	3	6[N], 9[C],
GLY	570	O	3	3	3[N],
GLY	570	N	9	3	6[N], 3[C],
GLY	570	CA	3	3	3[N],
GLY	570	C	3	3	3[N],
GLN	571	CG	6	3	3[C], 3[N],
GLN	571	CD	3	3	3[N],
GLN	571	CB	3	3	3[N],
GLN	571	NE2	6	3	5[N], 1[C],
GLN	571	N	3	3	3[N],
PRO	604	O	7	3	5[O], 2[P],
PRO	604	C	4	3	1[P], 3[O],
THR	605	CG2	17	3	12[O], 1[C], 4[P],
THR	605	O	12	3	3[P], 1[C], 8[O],
THR	605	C	15	3	10[O], 4[P], 1[C],
THR	605	CB	12	3	7[O], 1[C], 4[P],
THR	605	CA	15	3	1[C], 4[P], 10[O],
THR	605	N	7	3	1[P], 6[O],
THR	605	OG1	8	3	6[O], 1[P], 1[C],
GLY	606	C	51	3	6[N], 21[O], 6[P], 18[C],
GLY	606	N	32	3	7[P], 4[C], 21[O],
GLY	606	O	47	3	6[P], 19[C], 6[N], 16[O],
GLY	606	CA	46	3	10[C], 7[P], 24[O], 5[N],
VAL	607	CA	38	3	13[C], 5[P], 11[O], 9[N],
VAL	607	CG2	6	3	3[N], 3[O],
VAL	607	O	30	3	5[O], 12[N], 13[C],
VAL	607	N	43	3	20[O], 7[N], 10[C], 6[P],
VAL	607	CB	12	3	5[C], 5[N], 2[O],
VAL	607	CG1	5	3	3[N], 1[O], 1[C],
VAL	607	C	41	3	12[N], 12[O], 5[P], 12[C],
GLY	608	N	53	3	6[P], 14[C], 13[N], 20[O],
GLY	608	CA	55	3	15[N], 17[O], 6[P], 17[C],
GLY	608	C	41	3	6[P], 11[C], 7[N], 17[O],
GLY	608	O	26	3	6[C], 4[P], 10[O], 6[N],
LYS	609	CE	4	3	1[P], 3[O],
LYS	609	O	7	3	7[O],
LYS	609	NZ	2	3	2[O],
LYS	609	C	21	3	15[O], 6[P],
LYS	609	CD	11	3	3[P], 8[O],
LYS	609	CB	20	3	14[O], 6[P],
LYS	609	CA	19	3	13[O], 6[P],
LYS	609	CG	13	3	3[P], 10[O],
LYS	609	N	29	3	6[P], 20[O], 3[N],
THR	610	CG2	20	3	6[P], 1[C], 13[O],
THR	610	CB	29	3	21[O], 2[C], 6[P],
THR	610	O	9	3	8[O], 1[P],
THR	610	CA	24	3	6[P], 18[O],
THR	610	N	28	3	1[C], 6[P], 21[O],
THR	610	OG1	26	3	18[O], 7[P], 1[C],
THR	610	C	18	3	13[O], 5[P],
GLU	611	OE1	51	3	3[P], 25[C], 6[N], 17[O],
GLU	611	CA	22	3	10[O], 1[N], 8[C], 3[P],
GLU	611	CG	57	3	14[O], 14[N], 26[C], 3[P],
GLU	611	CB	55	3	25[C], 3[P], 13[O], 14[N],
GLU	611	CD	46	3	23[C], 1[P], 13[O], 9[N],
GLU	611	N	26	3	17[O], 3[C], 6[P],
GLU	611	OE2	26	3	15[C], 5[N], 6[O],
GLU	611	C	3	3	3[O],
LEU	612	N	3	3	3[O],
LYS	614	CE	3	3	1[C], 1[N], 1[O],
LYS	614	NZ	7	3	1[N], 3[O], 3[C],
LYS	614	CD	1	3	1[O],
ARG	629	CZ	1	3	1[O],
ARG	629	NE	1	3	1[O],
ASP	675	OD1	3	3	3[O],
ASP	675	CG	1	3	1[O],
ASP	675	CB	1	3	1[O],
ASP	675	OD2	3	3	1[P], 2[O],
THR	715	CG2	1	3	1[O],
THR	715	OG1	1	3	1[O],
ASN	717	OD1	1	3	1[O],
ASN	717	ND2	2	3	2[O],
ASN	717	CG	1	3	1[O],
LEU	764	CD1	22	3	10[N], 12[C],
LEU	764	CG	14	3	8[C], 6[N],
LEU	764	CD2	15	3	7[C], 8[N],
ILE	772	CD1	34	3	1[O], 15[N], 18[C],
ILE	772	CB	30	3	12[N], 18[C],
ILE	772	O	2	3	2[N],
ILE	772	CG1	33	3	18[C], 15[N],
ILE	772	CA	10	3	5[N], 5[C],
ILE	772	CG2	38	3	21[C], 5[O], 12[N],
ILE	775	CD1	11	3	1[O], 5[N], 5[C],
ILE	775	CG2	4	3	1[N], 3[C],
ILE	775	CG1	3	3	1[C], 1[O], 1[N],
ILE	775	CB	1	3	1[C],
GLN	776	OE1	23	3	16[C], 7[O],
GLN	776	CB	3	3	1[O], 2[C],
GLN	776	CD	24	3	6[O], 2[N], 16[C],
GLN	776	O	1	3	1[C],
GLN	776	NE2	30	3	19[C], 7[O], 4[N],
GLN	776	CG	7	3	2[O], 5[C],
GLN	776	CA	2	3	2[C],
ARG	779	CZ	1	3	1[C],
TYR	810	O	3	3	2[O], 1[C],
ALA	812	CB	36	3	23[C], 7[O], 6[N],
ALA	812	O	29	3	18[C], 8[O], 3[N],
ALA	812	C	25	3	16[C], 6[O], 3[N],
ALA	812	N	22	3	6[O], 5[N], 11[C],
ALA	812	CA	22	3	12[C], 5[N], 5[O],
ARG	813	CD	20	3	11[O], 5[P], 4[C],
ARG	813	CA	13	3	6[O], 7[C],
ARG	813	C	9	3	6[C], 3[O],
ARG	813	CZ	10	3	2[C], 2[P], 6[O],
ARG	813	CB	11	3	7[C], 4[O],
ARG	813	CG	29	3	15[O], 7[P], 7[C],
ARG	813	N	17	3	11[C], 6[O],
ARG	813	NE	19	3	4[P], 5[C], 10[O],
ARG	813	O	8	3	3[O], 5[C],
LEU	815	CB	2	3	2[O],
LEU	815	CD2	2	3	1[C], 1[O],
LYS	816	NZ	10	3	8[C], 1[N], 1[O],
LYS	816	CA	4	3	4[C],
LYS	816	CG	8	3	1[N], 7[C],
LYS	816	CD	12	3	8[C], 1[N], 3[O],
LYS	816	N	2	3	2[C],
LYS	816	C	1	3	1[C],
LYS	816	CB	9	3	7[C], 2[O],
LYS	816	CE	9	3	8[C], 1[N],
Total = 136


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