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_24(4LJ7/C) = [7.3]	Download	1134.69	19.93	MNIEKMTTTLQEAIAEAQQIAVTRKHQDIDIAHVWKIFLQSNHFGRNFYTDAGLDVESFEHEIDRLLDEYPVVSGGNVQYGQNLSQNFFRLLNEADQIRESFGDEFLSTEVVILALMKLKNYPLTVYLNKNGLSEKELRKNIEEMRGGERVTSQNQEEQYKALEKYGVDLVQQVKSGKMDPIIGRDEEIRDVIRILSRKTKNNPVLIGEPGVGKTAIVEGLAQRIVRKDVPENLKDKTIFSLDMGALIAGAKFRGEFEERLKAVLKEVKKSDGRILLFIDEIHNIVGAGKTEGSMDAGNLLKPMLARGELHLIGATTLDEYRQYMEKDKALERRFQKVLVKEPTVEDTISILRGLKERFEIHHGVNIHDNALVAAATLSDRYITDRFLPDKAIDLIDEASATIRVEMNSMPTELDQVTRRLMQLEIEEAALKKESDDASKKRLKNLQEELAELREEANAMKMQWETEKEEVNSVSAKRAEIDKAKHELEDAENNYDLERAAVLRHGTIPQLEKELKELEAKAKDSEIKMVQESVTENEIAQVVGRLTGIPVTKLVEGEREKLIKLNETLHKRVIGQDEAVDAVSDAVIRSRAGLQDPNRPLGSFLFLGPTGVGKTELAKALAENLFDSEDHMVRIDMSEYMEKHAVSRLVGAPPGYVGYEEGGQLTEAVRRNPYTIVLLDEIEKAHPDVFNILLQVLDDGRLTDSKGRVVDFKNTVLIMTSNIGSQLLLEGVTADGTIPEAVAEQVNTLLRGNFKPEFLNRIDDTILFTPLSLDNVKGIVDKMVAQLAQRLEHQEILLTISDEAKTWIAENAYEPAYGARPLKRFITKEVETPLAKEIVAGHVMPKSKVTITLLDGQLHFKTEELEEIV
Complex: ACP_A_2(4LJA) / Model_12(4LJA/A) = [7.2]	Download	1346.12	16.00	MNIEKMTTTLQEAIAEAQQIAVTRKHQDIDIAHVWKIFLQSNHFGRNFYTDAGLDVESFEHEIDRLLDEYPVVSGGNVQYGQNLSQNFFRLLNEADQIRESFGDEFLSTEVVILALMKLKNYPLTVYLNKNGLSEKELRKNIEEMRGGERVTSQNQEEQYKALEKYGVDLVQQVKSGKMDPIIGRDEEIRDVIRILSRKTKNNPVLIGEPGVGKTAIVEGLAQRIVRKDVPENLKDKTIFSLDMGALIAGAKFRGEFEERLKAVLKEVKKSDGRILLFIDEIHNIVGAGKTEGSMDAGNLLKPMLARGELHLIGATTLDEYRQYMEKDKALERRFQKVLVKEPTVEDTISILRGLKERFEIHHGVNIHDNALVAAATLSDRYITDRFLPDKAIDLIDEASATIRVEMNSMPTELDQVTRRLMQLEIEEAALKKESDDASKKRLKNLQEELAELREEANAMKMQWETEKEEVNSVSAKRAEIDKAKHELEDAENNYDLERAAVLRHGTIPQLEKELKELEAKAKDSEIKMVQESVTENEIAQVVGRLTGIPVTKLVEGEREKLIKLNETLHKRVIGQDEAVDAVSDAVIRSRAGLQDPNRPLGSFLFLGPTGVGKTELAKALAENLFDSEDHMVRIDMSEYMEKHAVSRLVGAPPGYVGYEEGGQLTEAVRRNPYTIVLLDEIEKAHPDVFNILLQVLDDGRLTDSKGRVVDFKNTVLIMTSNIGSQLLLEGVTADGTIPEAVAEQVNTLLRGNFKPEFLNRIDDTILFTPLSLDNVKGIVDKMVAQLAQRLEHQEILLTISDEAKTWIAENAYEPAYGARPLKRFITKEVETPLAKEIVAGHVMPKSKVTITLLDGQLHFKTEELEEIV
Complex: ADP_A_2(4LJ5) / Model_9(4LJ5/A) = [6.6]	Download	1155.29	20.37	MNIEKMTTTLQEAIAEAQQIAVTRKHQDIDIAHVWKIFLQSNHFGRNFYTDAGLDVESFEHEIDRLLDEYPVVSGGNVQYGQNLSQNFFRLLNEADQIRESFGDEFLSTEVVILALMKLKNYPLTVYLNKNGLSEKELRKNIEEMRGGERVTSQNQEEQYKALEKYGVDLVQQVKSGKMDPIIGRDEEIRDVIRILSRKTKNNPVLIGEPGVGKTAIVEGLAQRIVRKDVPENLKDKTIFSLDMGALIAGAKFRGEFEERLKAVLKEVKKSDGRILLFIDEIHNIVGAGKTEGSMDAGNLLKPMLARGELHLIGATTLDEYRQYMEKDKALERRFQKVLVKEPTVEDTISILRGLKERFEIHHGVNIHDNALVAAATLSDRYITDRFLPDKAIDLIDEASATIRVEMNSMPTELDQVTRRLMQLEIEEAALKKESDDASKKRLKNLQEELAELREEANAMKMQWETEKEEVNSVSAKRAEIDKAKHELEDAENNYDLERAAVLRHGTIPQLEKELKELEAKAKDSEIKMVQESVTENEIAQVVGRLTGIPVTKLVEGEREKLIKLNETLHKRVIGQDEAVDAVSDAVIRSRAGLQDPNRPLGSFLFLGPTGVGKTELAKALAENLFDSEDHMVRIDMSEYMEKHAVSRLVGAPPGYVGYEEGGQLTEAVRRNPYTIVLLDEIEKAHPDVFNILLQVLDDGRLTDSKGRVVDFKNTVLIMTSNIGSQLLLEGVTADGTIPEAVAEQVNTLLRGNFKPEFLNRIDDTILFTPLSLDNVKGIVDKMVAQLAQRLEHQEILLTISDEAKTWIAENAYEPAYGARPLKRFITKEVETPLAKEIVAGHVMPKSKVTITLLDGQLHFKTEELEEIV
Consensus [pKd Mean = 7.03]	-	1212 (s=95)	18 (s=2)	MNIEKMTTTLQEAIAEAQQIAVTRKHQDIDIAHVWKIFLQSNHFGRNFYTDAGLDVESFEHEIDRLLDEYPVVSGGNVQYGQNLSQNFFRLLNEADQIRESFGDEFLSTEVVILALMKLKNYPLTVYLNKNGLSEKELRKNIEEMRGGERVTSQNQEEQYKALEKYGVDLVQQVKSGKMDPIIGRDEEIRDVIRILSRKTKNNPVLIGEPGVGKTAIVEGLAQRIVRKDVPENLKDKTIFSLDMGALIAGAKFRGEFEERLKAVLKEVKKSDGRILLFIDEIHNIVGAGKTEGSMDAGNLLKPMLARGELHLIGATTLDEYRQYMEKDKALERRFQKVLVKEPTVEDTISILRGLKERFEIHHGVNIHDNALVAAATLSDRYITDRFLPDKAIDLIDEASATIRVEMNSMPTELDQVTRRLMQLEIEEAALKKESDDASKKRLKNLQEELAELREEANAMKMQWETEKEEVNSVSAKRAEIDKAKHELEDAENNYDLERAAVLRHGTIPQLEKELKELEAKAKDSEIKMVQESVTENEIAQVVGRLTGIPVTKLVEGEREKLIKLNETLHKRVIGQDEAVDAVSDAVIRSRAGLQDPNRPLGSFLFLGPTGVGKTELAKALAENLFDSEDHMVRIDMSEYMEKHAVSRLVGAPPGYVGYEEGGQLTEAVRRNPYTIVLLDEIEKAHPDVFNILLQVLDDGRLTDSKGRVVDFKNTVLIMTSNIGSQLLLEGVTADGTIPEAVAEQVNTLLRGNFKPEFLNRIDDTILFTPLSLDNVKGIVDKMVAQLAQRLEHQEILLTISDEAKTWIAENAYEPAYGARPLKRFITKEVETPLAKEIVAGHVMPKSKVTITLLDGQLHFKTEELEEIV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	570	CE1	1	3	1[N],
HIS	570	ND1	5	3	5[N],
ARG	572	CG	6	3	3[N], 3[C],
ARG	572	NE	7	3	3[C], 3[N], 1[O],
ARG	572	CZ	1	3	1[O],
VAL	573	CG1	32	3	2[O], 15[N], 15[C],
VAL	573	CG2	32	3	3[O], 14[N], 15[C],
ILE	574	CD1	21	3	9[N], 12[C],
ILE	574	CG1	30	3	15[N], 15[C],
ILE	574	CG2	24	3	12[C], 12[N],
GLN	576	CG	23	3	9[N], 14[C],
GLN	576	NE2	23	3	9[N], 2[O], 12[C],
GLN	576	OE1	7	3	3[C], 4[N],
GLN	576	CD	15	3	9[N], 6[C],
PHE	606	CD1	1	3	1[O],
PHE	606	CD2	3	3	3[O],
PRO	609	CG	2	3	2[O],
THR	610	CG2	29	3	20[O], 3[C], 6[P],
THR	610	OG1	24	3	2[C], 5[P], 17[O],
VAL	612	CG2	43	3	12[C], 6[P], 16[O], 9[N],
VAL	612	CG1	42	3	14[O], 9[N], 14[C], 5[P],
LYS	614	NZ	12	3	9[O], 3[P],
LYS	614	CE	18	3	13[O], 4[P], 1[C],
LYS	614	CG	29	3	7[P], 1[C], 21[O],
LYS	614	CD	24	3	7[P], 1[C], 16[O],
THR	615	CG2	49	3	13[C], 7[P], 28[O], 1[N],
THR	615	OG1	41	3	25[O], 9[C], 7[P],
GLU	616	OE1	79	3	4[P], 38[C], 14[N], 23[O],
GLU	616	OE2	70	3	14[N], 18[O], 3[P], 35[C],
GLU	616	CG	77	3	25[O], 15[N], 33[C], 4[P],
GLU	616	CD	77	3	36[C], 3[P], 22[O], 16[N],
LYS	619	NZ	36	3	4[P], 16[C], 1[N], 15[O],
LYS	619	CE	21	3	8[C], 2[P], 10[O], 1[N],
LYS	619	CG	7	3	1[N], 6[O],
LYS	619	CD	25	3	9[C], 3[P], 12[O], 1[N],
GLU	629	CD	2	3	1[N], 1[C],
GLU	629	OE1	4	3	2[C], 1[O], 1[N],
GLU	629	OE2	3	3	2[C], 1[N],
MET	632	CE	1	3	1[O],
ARG	634	CZ	9	3	1[C], 2[P], 6[O],
ARG	634	NE	9	3	1[C], 2[P], 6[O],
ARG	634	CD	4	3	3[O], 1[P],
ARG	634	CG	1	3	1[O],
ASP	636	OD2	1	3	1[O],
LEU	678	CG	4	3	4[O],
LEU	678	CD1	5	3	5[O],
LEU	678	CD2	13	3	4[P], 9[O],
ASP	680	CG	15	3	1[C], 4[P], 10[O],
ASP	680	OD1	19	3	1[C], 4[P], 14[O],
ASP	680	OD2	17	3	4[P], 1[C], 12[O],
GLU	681	OE1	1	3	1[O],
GLU	681	OE2	4	3	3[O], 1[P],
GLU	681	CD	4	3	1[P], 3[O],
GLU	681	CG	4	3	3[O], 1[P],
THR	720	OG1	13	3	9[O], 1[C], 3[P],
THR	720	CG2	14	3	4[P], 10[O],
ASN	722	CG	2	3	2[O],
ASN	722	OD1	2	3	2[O],
ASN	722	ND2	4	3	1[P], 3[O],
PHE	768	CG	7	3	4[O], 3[N],
PHE	768	CD2	8	3	2[C], 1[P], 3[O], 2[N],
PHE	768	CE2	8	3	2[N], 3[O], 1[P], 2[C],
PHE	768	CE1	21	3	4[C], 3[P], 8[O], 6[N],
PHE	768	CZ	8	3	3[N], 5[O],
PHE	768	CD1	18	3	4[C], 3[P], 7[O], 4[N],
THR	769	OG1	1	3	1[N],
LEU	771	CD2	30	3	15[N], 15[C],
LEU	771	CG	33	3	1[O], 15[N], 17[C],
LEU	771	CD1	46	3	6[O], 15[N], 25[C],
ASN	775	CG	6	3	3[C], 3[N],
ASN	775	ND2	4	3	3[N], 1[C],
ASN	775	OD1	3	3	3[N],
VAL	776	CG2	3	3	1[N], 2[C],
ILE	779	CG2	57	3	10[O], 15[N], 32[C],
ILE	779	CG1	45	3	15[N], 5[O], 25[C],
ILE	779	CD1	50	3	15[N], 7[O], 28[C],
LYS	782	CG	21	3	2[O], 8[N], 11[C],
LYS	782	NZ	29	3	4[O], 10[N], 15[C],
LYS	782	CE	25	3	15[C], 3[O], 7[N],
LYS	782	CD	27	3	3[O], 9[N], 15[C],
MET	783	CE	51	3	10[N], 12[O], 1[P], 28[C],
MET	783	SD	50	3	8[N], 10[O], 32[C],
MET	783	CG	43	3	28[C], 9[O], 6[N],
GLN	786	NE2	5	3	5[C],
GLN	786	OE1	5	3	5[C],
GLN	786	CG	2	3	2[C],
GLN	786	CD	5	3	5[C],
TYR	813	CD1	13	3	6[N], 3[O], 4[C],
TYR	813	CE1	8	3	4[C], 4[N],
TYR	817	CD2	1	3	1[O],
ARG	820	CZ	31	3	6[P], 6[C], 19[O],
ARG	820	CG	63	3	7[P], 20[C], 5[N], 31[O],
ARG	820	NE	43	3	26[O], 7[P], 10[C],
ARG	820	CD	48	3	29[O], 12[C], 7[P],
PRO	821	CD	10	3	6[C], 4[O],
LEU	822	CD2	37	3	7[N], 8[O], 22[C],
LEU	822	CG	19	3	5[O], 3[N], 11[C],
LEU	822	CD1	2	3	2[O],
LYS	823	CE	14	3	10[C], 3[O], 1[N],
LYS	823	NZ	14	3	10[C], 3[O], 1[N],
LYS	823	CG	16	3	10[C], 1[N], 5[O],
LYS	823	CD	16	3	5[O], 1[N], 10[C],
ILE	826	CG1	1	3	1[C],
ILE	826	CD1	3	3	3[C],
THR	827	OG1	2	3	2[C],
GLU	831	OE2	2	3	2[C],
Total = 106


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