Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: MTE_C_6(1FIQ) / Model_87(1FIQ/C) = [5.6]	Download	856.07	28.22	MNQTIDLNISKKSAKAGDSIPHESAHLHVTGQATYATYIDDLPELENTLHLAVGFSNCAKGKISKFDLDAVRQADGVHAVFSAKDIEVENNWGPIVKDDPIFAEEQVEFYGQALFVVVAESYQQARQAVRLAKIEYVPETPILTIQDAIKKESWVLPPVEFSHGEVEQAFQNAAHQLSGAIELGGQEHFYLEGQISYAIPQENQSLKVYCSTQHPTEMQLLICHALGMNMHQVSVESRRMGGGFGGKESQSAQWACIASLAAQKTGRPCKLRLDRDDDMSATGKRHGFAYEWSVAFDDTGILQGLKVQLASNCGFSADLSGPVNERAICHIGNAYYLNAVELRNLRCKTNTVSNTAYRGFGGPQGMFVIENIIDDIARYLGCDPVEIRQRNFFAEQPGGGRDRMHYGAEVRDNVAPKLVAELLQSSDYAKRRQTIHAFNQNNDIIKRGIALTPLMFGISFNAVHYNQAGALVYVYMDGTVAITHGGTEMGQGLYTKVRQVAAHELGLPIDSVRLIATDTSRVPNTSATAASSGADLNGKAVQNACIKIRERLAKLAAEISQSEADQVQFEDSMVSTANGHSWTFPDLVQRAYMARVQLWDSGFYKTPEIHYDQVNHLGRPFFYYAYGAAVSEVAIDTLTGEMKVLRADILHDVGQSINPAIDIGQIEGGFVQGMGWLTTEELYWQPQGPHAGRLFTHAPSTYKIPTSVDIPHIFNVKLFNNQNQADTIYRSKAVGEPPFMLALSVFSAIRQAVQAAIPENAPLVLNAPATAEEILRAIAIGRGKALAARPQAKM
Consensus [pKd Mean = 5.60]	-	856 (s=0)	28 (s=0)	MNQTIDLNISKKSAKAGDSIPHESAHLHVTGQATYATYIDDLPELENTLHLAVGFSNCAKGKISKFDLDAVRQADGVHAVFSAKDIEVENNWGPIVKDDPIFAEEQVEFYGQALFVVVAESYQQARQAVRLAKIEYVPETPILTIQDAIKKESWVLPPVEFSHGEVEQAFQNAAHQLSGAIELGGQEHFYLEGQISYAIPQENQSLKVYCSTQHPTEMQLLICHALGMNMHQVSVESRRMGGGFGGKESQSAQWACIASLAAQKTGRPCKLRLDRDDDMSATGKRHGFAYEWSVAFDDTGILQGLKVQLASNCGFSADLSGPVNERAICHIGNAYYLNAVELRNLRCKTNTVSNTAYRGFGGPQGMFVIENIIDDIARYLGCDPVEIRQRNFFAEQPGGGRDRMHYGAEVRDNVAPKLVAELLQSSDYAKRRQTIHAFNQNNDIIKRGIALTPLMFGISFNAVHYNQAGALVYVYMDGTVAITHGGTEMGQGLYTKVRQVAAHELGLPIDSVRLIATDTSRVPNTSATAASSGADLNGKAVQNACIKIRERLAKLAAEISQSEADQVQFEDSMVSTANGHSWTFPDLVQRAYMARVQLWDSGFYKTPEIHYDQVNHLGRPFFYYAYGAAVSEVAIDTLTGEMKVLRADILHDVGQSINPAIDIGQIEGGFVQGMGWLTTEELYWQPQGPHAGRLFTHAPSTYKIPTSVDIPHIFNVKLFNNQNQADTIYRSKAVGEPPFMLALSVFSAIRQAVQAAIPENAPLVLNAPATAEEILRAIAIGRGKALAARPQAKM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	22	NE2	2	1	1[N], 1[C],
HIS	22	CD2	2	1	1[N], 1[C],
HIS	188	CD2	1	1	1[S],
HIS	188	NE2	1	1	1[S],
TYR	190	CE2	1	1	1[O],
TYR	190	CG	1	1	1[O],
TYR	190	CD2	2	1	1[O], 1[C],
GLN	213	CG	9	1	1[O], 2[S], 1[N], 5[C],
GLN	213	NE2	14	1	2[S], 1[N], 8[C], 3[O],
GLN	213	CD	13	1	3[O], 2[S], 1[N], 7[C],
GLN	213	OE1	11	1	7[C], 1[N], 2[S], 1[O],
MET	240	CG	1	1	1[O],
MET	240	SD	2	1	1[C], 1[O],
MET	240	CE	5	1	2[N], 2[C], 1[O],
PHE	244	CD2	18	1	10[C], 5[N], 1[S], 2[O],
PHE	244	CE1	14	1	1[O], 1[S], 5[N], 7[C],
PHE	244	CG	16	1	2[O], 1[S], 5[N], 8[C],
PHE	244	CD1	14	1	1[S], 5[N], 7[C], 1[O],
PHE	244	CE2	17	1	2[O], 9[C], 5[N], 1[S],
PHE	244	CZ	14	1	1[S], 5[N], 7[C], 1[O],
LYS	247	NZ	1	1	1[O],
LYS	247	CG	1	1	1[O],
LYS	247	CD	1	1	1[O],
LYS	247	CE	1	1	1[O],
GLU	248	CG	1	1	1[S],
GLU	248	OE2	3	1	2[S], 1[C],
GLU	248	CD	1	1	1[S],
GLU	248	OE1	1	1	1[S],
TYR	357	CE2	1	1	1[S],
TYR	357	CD1	1	1	1[S],
TYR	357	CG	1	1	1[S],
TYR	357	CE1	1	1	1[S],
TYR	357	CZ	1	1	1[S],
TYR	357	CD2	1	1	1[S],
ARG	358	CD	19	1	10[C], 5[N], 2[S], 2[O],
ARG	358	CG	16	1	2[O], 2[S], 3[N], 9[C],
ARG	358	CZ	19	1	2[O], 2[S], 5[N], 10[C],
ARG	358	NE	19	1	2[O], 2[S], 5[N], 10[C],
PHE	360	CG	1	1	1[S],
PHE	360	CD1	2	1	2[S],
PHE	456	CE2	1	1	1[S],
PHE	456	CZ	1	1	1[S],
PHE	460	CZ	2	1	1[O], 1[S],
PHE	460	CE2	1	1	1[S],
PHE	460	CE1	1	1	1[O],
THR	487	OG1	2	1	1[O], 1[C],
GLU	488	CD	3	1	1[C], 2[N],
GLU	488	OE2	8	1	1[O], 4[C], 3[N],
GLU	488	OE1	1	1	1[O],
MET	489	CE	23	1	10[C], 2[S], 4[N], 1[P], 6[O],
MET	489	SD	24	1	6[O], 1[P], 10[C], 5[N], 2[S],
MET	489	CG	24	1	1[P], 6[O], 10[C], 5[N], 2[S],
GLN	491	CD	22	1	10[C], 5[N], 1[P], 6[O],
GLN	491	CG	23	1	1[P], 6[O], 10[C], 5[N], 1[S],
GLN	491	NE2	23	1	6[O], 1[P], 10[C], 5[N], 1[S],
GLN	491	OE1	22	1	5[N], 10[C], 1[P], 6[O],
LEU	493	CD2	6	1	1[C], 1[P], 4[O],
LEU	493	CD1	6	1	4[O], 1[P], 1[C],
LEU	493	CG	6	1	4[O], 1[P], 1[C],
LYS	496	CG	1	1	1[O],
LYS	496	NZ	5	1	1[P], 4[O],
LYS	496	CD	3	1	1[P], 2[O],
LYS	496	CE	3	1	1[P], 2[O],
THR	528	CG2	15	1	1[S], 1[N], 7[C], 5[O], 1[P],
THR	528	OG1	5	1	1[P], 3[O], 1[C],
SER	531	OG	16	1	6[C], 2[N], 2[S], 1[P], 5[O],
SER	532	OG	6	1	4[O], 1[P], 1[S],
ASP	535	CG	2	1	2[O],
ASP	535	OD2	3	1	2[O], 1[P],
ASN	537	ND2	2	1	2[O],
ASN	537	CG	1	1	1[O],
ILE	661	CG2	1	1	1[N],
ASP	662	OD1	1	1	1[O],
GLN	665	NE2	20	1	5[O], 1[P], 5[N], 9[C],
GLN	665	CG	16	1	7[C], 4[N], 1[P], 4[O],
GLN	665	OE1	24	1	5[N], 2[S], 10[C], 6[O], 1[P],
GLN	665	CD	21	1	10[C], 5[N], 5[O], 1[P],
GLN	672	CD	13	1	1[S], 4[N], 7[C], 1[O],
GLN	672	NE2	10	1	1[O], 1[S], 3[N], 5[C],
GLN	672	OE1	14	1	1[S], 5[N], 7[C], 1[O],
VAL	734	CG2	1	1	1[O],
VAL	734	CG1	9	1	5[O], 1[P], 1[N], 2[C],
GLU	736	CD	15	1	2[N], 2[S], 6[C], 1[P], 4[O],
GLU	736	OE2	11	1	2[O], 2[S], 1[N], 6[C],
GLU	736	OE1	15	1	2[N], 2[S], 6[C], 4[O], 1[P],
GLU	736	CG	17	1	1[P], 4[O], 2[S], 2[N], 8[C],
PRO	737	CD	6	1	3[C], 1[S], 2[O],
PRO	738	CD	1	1	1[C],
Total = 88


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