Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: 4FN_A_2(4YQ1) / Model_10(4YQ1/A) = [9.0]	Download	1057.27	29.09	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK
Complex: 4GZ_A_2(4YQD) / Model_43(4YQD/A) = [7.9]	Download	1064.99	32.13	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK
Complex: SFG_A_2(4YVH) / Model_41(4YVH/A) = [6.8]	Download	869.18	34.86	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK
Complex: 21W_B_8(4MCB) / Model_48(4MCB/B) = [6.6]	Download	831.22	27.71	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK
Complex: 4H7_A_2(4YQQ) / Model_25(4YQQ/A) = [6.4]	Download	1085.00	24.19	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK
Consensus [pKd Mean = 7.34]	-	981 (s=108)	29 (s=3)	MKIDVLTLFPRMFEGPMGESIIGKAVDKGLLDINISNFRDYSDNKHQTVDDYPYGGGAGMLLKVQPIYDNIQAIEKAAPDVKKRVILLDPAGKRFDQKMAEEFSQEEHLVFICGHYEGYDERIRTLVTDEVSLGDYVLTGGELGAMVMIDATVRLLPDVLGNQTSAQTDSYSTGLLEHPQYTRPAEYKGMKVPEVLTNGNHKLIEEWQLKESLRRTYQRRPDLLETLEWTPQMTKFLEEIKKEEQEKTADEAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	61	CD2	72	33	7[O], 3[N], 61[C],
LEU	61	CG	1	33	1[C],
LEU	62	CD1	90	33	8[O], 79[C], 3[N],
LEU	62	CG	61	33	7[O], 53[C], 1[N],
LEU	62	CD2	29	33	6[O], 23[C],
ILE	67	CD1	1	33	1[C],
ILE	86	CG2	1	33	1[O],
LEU	87	CD1	164	33	138[C], 15[N], 11[O],
LEU	87	CD2	86	33	2[N], 76[C], 8[O],
LEU	87	CG	157	33	2[S], 15[O], 123[C], 17[N],
LEU	88	CD1	225	33	32[O], 133[C], 57[N], 3[S],
LEU	88	CD2	179	33	3[S], 31[O], 37[N], 108[C],
LEU	88	CG	291	33	194[C], 59[N], 35[O], 3[S],
ASP	89	OD2	490	33	3[S], 51[O], 360[C], 76[N],
ASP	89	CG	573	33	396[C], 118[N], 56[O], 3[S],
ASP	89	OD1	553	33	4[S], 108[N], 384[C], 57[O],
PRO	90	CD	619	33	60[O], 425[C], 130[N], 4[S],
PRO	90	CG	619	33	130[N], 425[C], 60[O], 4[S],
ARG	94	CG	5	33	2[C], 3[N],
ILE	112	CG2	11	33	6[O], 5[C],
CYS	113	SG	11	33	4[O], 2[N], 5[C],
HIS	115	CE1	72	33	7[O], 9[N], 56[C],
HIS	115	NE2	45	33	39[C], 1[N], 5[O],
HIS	115	ND1	142	33	20[N], 109[C], 13[O],
HIS	115	CG	161	33	13[O], 20[N], 128[C],
HIS	115	CD2	96	33	5[N], 79[C], 12[O],
TYR	116	CD1	17	33	1[N], 15[C], 1[O],
TYR	116	CE2	1	33	1[C],
TYR	116	CE1	1	33	1[O],
TYR	116	CG	43	33	2[N], 39[C], 2[O],
TYR	116	CD2	25	33	23[C], 2[O],
GLU	117	OE2	149	33	1[S], 9[O], 123[C], 16[N],
GLU	117	CG	157	33	1[S], 9[O], 130[C], 17[N],
GLU	117	OE1	206	33	18[N], 174[C], 13[O], 1[S],
GLU	117	CD	180	33	1[S], 18[N], 151[C], 10[O],
TYR	119	CE1	180	33	9[N], 156[C], 15[O],
TYR	119	CG	105	33	2[N], 94[C], 9[O],
TYR	119	CE2	52	33	8[O], 1[N], 43[C],
TYR	119	CD2	55	33	7[O], 47[C], 1[N],
TYR	119	CD1	178	33	15[O], 158[C], 5[N],
TYR	119	CZ	124	33	12[O], 109[C], 3[N],
ILE	123	CG1	4	33	3[C], 1[N],
ILE	123	CD1	24	33	1[N], 19[C], 4[O],
GLU	130	CD	19	33	16[C], 1[N], 2[O],
GLU	130	OE2	70	33	58[C], 5[N], 7[O],
GLU	130	OE1	1	33	1[C],
GLU	130	CG	20	33	7[C], 5[N], 8[O],
VAL	131	CG1	86	33	3[S], 34[C], 25[N], 24[O],
VAL	131	CG2	19	33	2[S], 4[N], 10[C], 3[O],
SER	132	OG	320	33	3[S], 39[O], 94[N], 184[C],
LEU	133	CD1	256	33	3[S], 73[N], 149[C], 31[O],
LEU	133	CD2	181	33	57[N], 95[C], 26[O], 3[S],
LEU	133	CG	251	33	3[S], 68[N], 149[C], 31[O],
ASP	135	OD2	17	33	7[N], 10[C],
ASP	135	CG	40	33	12[C], 28[N],
ASP	135	OD1	72	33	3[O], 36[C], 33[N],
TYR	136	CG	206	33	30[O], 110[C], 66[N],
TYR	136	CE2	154	33	23[O], 48[N], 83[C],
TYR	136	CZ	216	33	37[O], 110[C], 69[N],
TYR	136	CD2	158	33	49[N], 81[C], 28[O],
TYR	136	CE1	298	33	38[O], 86[N], 171[C], 3[S],
TYR	136	CD1	308	33	92[N], 177[C], 38[O], 1[S],
VAL	137	CG2	426	33	1[S], 23[O], 302[C], 100[N],
VAL	137	CG1	539	33	1[S], 109[N], 401[C], 28[O],
LEU	138	CD1	427	33	44[O], 264[C], 116[N], 3[S],
LEU	138	CG	462	33	3[S], 120[N], 294[C], 45[O],
LEU	138	CD2	371	33	217[C], 113[N], 40[O], 1[S],
THR	139	OG1	154	33	10[O], 96[C], 48[N],
THR	139	CG2	107	33	31[N], 69[C], 7[O],
GLU	142	CD	33	33	6[O], 25[C], 2[N],
GLU	142	OE1	176	33	11[O], 134[C], 31[N],
GLU	142	OE2	7	33	4[O], 3[C],
VAL	147	CG2	2	33	2[O],
MET	148	SD	2	33	1[C], 1[O],
MET	148	CE	12	33	1[C], 1[N], 10[O],
MET	148	CG	5	33	1[N], 1[C], 1[O], 2[S],
Total = 76


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