Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_3(4YER) / Model_149(4YER/A) = [6.4]	Download	798.53	14.06	MIKFDNIQIKYGDFVAIDNLNLDIHEGEFFTFLGPSGCGKSTTLRALVGFLDPSSGSIEVNGTDVTHLEPEKRGIGIVFQSYALFPTMTVFDNIAFGLKVKKVAPDVIKAKVSAVAAKIKISDQQLQRNVSELSGGQQQRVALARALVLEPKILCLDEPLSNLDAKLRVDLRKELKRLQKELGITTLYVTHDQEEALTLSDRIAVFNNGYIEQVGTPVEIYHNSQTEFVCDFIGDINVLTDETVHEVLLKNTSVFLEDKKGYIRLEKVRFNRETKQDFILKGTIIDVEFSGVTIHYTIKVSESQILNVTSIDSQAAIRSVGESVELFITPSDVLQF
Complex: ATP_C_3(1VCI) / Model_3(1VCI/A) = [4.0]	Download	597.85	5.33	MIKFDNIQIKYGDFVAIDNLNLDIHEGEFFTFLGPSGCGKSTTLRALVGFLDPSSGSIEVNGTDVTHLEPEKRGIGIVFQSYALFPTMTVFDNIAFGLKVKKVAPDVIKAKVSAVAAKIKISDQQLQRNVSELSGGQQQRVALARALVLEPKILCLDEPLSNLDAKLRVDLRKELKRLQKELGITTLYVTHDQEEALTLSDRIAVFNNGYIEQVGTPVEIYHNSQTEFVCDFIGDINVLTDETVHEVLLKNTSVFLEDKKGYIRLEKVRFNRETKQDFILKGTIIDVEFSGVTIHYTIKVSESQILNVTSIDSQAAIRSVGESVELFITPSDVLQF
Consensus [pKd Mean = 5.20]	-	698 (s=100)	9 (s=4)	MIKFDNIQIKYGDFVAIDNLNLDIHEGEFFTFLGPSGCGKSTTLRALVGFLDPSSGSIEVNGTDVTHLEPEKRGIGIVFQSYALFPTMTVFDNIAFGLKVKKVAPDVIKAKVSAVAAKIKISDQQLQRNVSELSGGQQQRVALARALVLEPKILCLDEPLSNLDAKLRVDLRKELKRLQKELGITTLYVTHDQEEALTLSDRIAVFNNGYIEQVGTPVEIYHNSQTEFVCDFIGDINVLTDETVHEVLLKNTSVFLEDKKGYIRLEKVRFNRETKQDFILKGTIIDVEFSGVTIHYTIKVSESQILNVTSIDSQAAIRSVGESVELFITPSDVLQF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	9	CG2	13	2	5[N], 6[C], 2[O],
TYR	11	CD1	42	2	10[N], 11[O], 20[C], 1[P],
TYR	11	CG	33	2	18[C], 5[O], 10[N],
TYR	11	CE2	29	2	10[N], 15[C], 4[O],
TYR	11	CE1	44	2	10[N], 20[C], 12[O], 2[P],
TYR	11	CD2	28	2	10[N], 4[O], 14[C],
TYR	11	CZ	38	2	10[N], 19[C], 8[O], 1[P],
PHE	14	CG	34	2	8[N], 6[O], 20[C],
PHE	14	CD1	23	2	6[O], 13[C], 4[N],
PHE	14	CE2	42	2	8[N], 20[C], 12[O], 2[P],
PHE	14	CE1	28	2	4[N], 16[C], 8[O],
PHE	14	CD2	37	2	8[O], 20[C], 9[N],
PHE	14	CZ	34	2	6[N], 18[C], 9[O], 1[P],
ILE	17	CG2	1	2	1[O],
ILE	17	CG1	13	2	3[C], 8[O], 2[P],
ILE	17	CD1	10	2	1[C], 7[O], 2[P],
PHE	32	CD2	1	2	1[O],
PRO	35	CD	5	2	3[O], 2[P],
PRO	35	CG	4	2	1[P], 3[O],
SER	36	OG	25	2	16[O], 4[C], 5[P],
CYS	38	SG	17	2	4[P], 11[O], 2[C],
LYS	40	CD	19	2	5[P], 14[O],
LYS	40	CG	24	2	5[P], 2[C], 17[O],
LYS	40	NZ	24	2	5[P], 2[C], 17[O],
LYS	40	CE	21	2	16[O], 5[P],
SER	41	OG	26	2	4[C], 17[O], 5[P],
THR	42	CG2	33	2	2[P], 14[C], 11[O], 6[N],
THR	42	OG1	55	2	5[P], 9[N], 22[O], 19[C],
THR	43	OG1	7	2	5[O], 2[P],
ARG	45	NE	10	2	1[P], 3[N], 4[O], 2[C],
ARG	45	CG	5	2	4[O], 1[P],
ARG	45	CZ	11	2	3[C], 4[O], 3[N], 1[P],
ARG	45	CD	12	2	2[P], 3[N], 5[O], 2[C],
LEU	51	CG	3	2	3[N],
LEU	51	CD1	6	2	4[N], 2[C],
LEU	51	CD2	11	2	4[N], 6[C], 1[O],
GLN	80	NE2	2	2	2[O],
ASP	157	CG	11	2	3[P], 8[O],
ASP	157	OD2	18	2	5[P], 13[O],
ASP	157	OD1	15	2	11[O], 4[P],
GLU	158	OE1	3	2	3[O],
GLU	158	OE2	8	2	2[P], 6[O],
GLU	158	CD	5	2	4[O], 1[P],
GLU	158	CG	5	2	1[P], 4[O],
VAL	189	CG2	4	2	1[P], 3[O],
VAL	189	CG1	16	2	12[O], 4[P],
HIS	191	CD2	1	2	1[O],
HIS	191	CG	4	2	1[P], 3[O],
HIS	191	ND1	4	2	1[P], 3[O],
HIS	191	CE1	1	2	1[O],
PHE	206	CE1	4	2	3[O], 1[C],
PHE	206	CD1	1	2	1[O],
PHE	206	CD2	9	2	6[O], 1[C], 2[P],
PHE	206	CZ	9	2	2[P], 5[O], 2[C],
PHE	206	CE2	12	2	2[P], 7[O], 3[C],
PHE	206	CG	3	2	2[O], 1[P],
ASN	208	CG	2	2	1[O], 1[C],
ASN	208	OD1	6	2	3[O], 3[C],
Total = 58


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