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: SOP_A_4(2WLG) / Model_42(2WLG/C) = [5.6]	Download	1605.42	31.19	MTEFKTEKEKMIAGELYFANDPELVADRMFARSQSQIINQAESAELRSQLLKETFGRTGKKIYMEPVINFDYGYNIFVGENFYANFNCTFLDVSTIEIGDNCMFAPNVQLYTATHPLHPVKRNSGLEYAKPIKIGNNVWLGGGVIVTPGVTLGDNVVVGAGSVVTKSFPDNVVIAGNPARIIKTVEEELTEESLETLRHKIDMIDRELVALLEKRMDTVTKIGQVKKEENQAVYDAKREQQVLDKVVSLLKNKGYKETITDTYVDLMKHSREYQNKMKEE
Complex: ACO_A_3(4ISX) / Model_5(4ISX/A) = [4.4]	Download	1385.55	35.40	MTEFKTEKEKMIAGELYFANDPELVADRMFARSQSQIINQAESAELRSQLLKETFGRTGKKIYMEPVINFDYGYNIFVGENFYANFNCTFLDVSTIEIGDNCMFAPNVQLYTATHPLHPVKRNSGLEYAKPIKIGNNVWLGGGVIVTPGVTLGDNVVVGAGSVVTKSFPDNVVIAGNPARIIKTVEEELTEESLETLRHKIDMIDRELVALLEKRMDTVTKIGQVKKEENQAVYDAKREQQVLDKVVSLLKNKGYKETITDTYVDLMKHSREYQNKMKEE
Complex: COA_E_5(1KQA) / Model_30(1KQA/B) = [3.5]	Download	1485.16	33.48	MTEFKTEKEKMIAGELYFANDPELVADRMFARSQSQIINQAESAELRSQLLKETFGRTGKKIYMEPVINFDYGYNIFVGENFYANFNCTFLDVSTIEIGDNCMFAPNVQLYTATHPLHPVKRNSGLEYAKPIKIGNNVWLGGGVIVTPGVTLGDNVVVGAGSVVTKSFPDNVVIAGNPARIIKTVEEELTEESLETLRHKIDMIDRELVALLEKRMDTVTKIGQVKKEENQAVYDAKREQQVLDKVVSLLKNKGYKETITDTYVDLMKHSREYQNKMKEE
Consensus [pKd Mean = 4.50]	-	1492 (s=89)	33 (s=1)	MTEFKTEKEKMIAGELYFANDPELVADRMFARSQSQIINQAESAELRSQLLKETFGRTGKKIYMEPVINFDYGYNIFVGENFYANFNCTFLDVSTIEIGDNCMFAPNVQLYTATHPLHPVKRNSGLEYAKPIKIGNNVWLGGGVIVTPGVTLGDNVVVGAGSVVTKSFPDNVVIAGNPARIIKTVEEELTEESLETLRHKIDMIDRELVALLEKRMDTVTKIGQVKKEENQAVYDAKREQQVLDKVVSLLKNKGYKETITDTYVDLMKHSREYQNKMKEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	65	CG	1	3	1[O],
TYR	83	CE2	6	3	2[S], 1[O], 3[C],
TYR	83	CD2	6	3	2[S], 1[O], 3[C],
TYR	83	CD1	2	3	1[C], 1[O],
TYR	83	CZ	5	3	2[S], 1[O], 2[C],
TYR	83	CE1	3	3	1[O], 1[S], 1[C],
TYR	83	CG	4	3	1[O], 2[S], 1[C],
ASN	85	OD1	6	3	3[C], 1[O], 2[S],
ASN	85	ND2	10	3	1[O], 2[N], 2[S], 5[C],
ASN	85	CG	9	3	5[C], 1[N], 1[O], 2[S],
MET	103	CG	13	3	3[S], 2[O], 1[N], 7[C],
MET	103	CE	14	3	8[C], 2[O], 1[N], 3[S],
MET	103	SD	13	3	7[C], 2[O], 1[N], 3[S],
PHE	104	CG	4	3	2[O], 2[C],
PHE	104	CD1	1	3	1[C],
PHE	104	CD2	1	3	1[C],
PRO	106	CD	26	3	3[S], 3[N], 5[O], 15[C],
PRO	106	CG	21	3	12[C], 2[N], 4[O], 3[S],
ASN	107	ND2	2	3	1[C], 1[O],
VAL	108	CG2	6	3	1[N], 3[O], 2[C],
TRP	139	NE1	44	3	27[C], 8[O], 6[N], 3[S],
TRP	139	CD1	36	3	5[N], 5[O], 3[S], 23[C],
TRP	139	CD2	52	3	8[O], 6[N], 3[S], 35[C],
TRP	139	CE3	54	3	36[C], 3[S], 9[O], 6[N],
TRP	139	CZ2	57	3	37[C], 11[O], 6[N], 3[S],
TRP	139	CZ3	61	3	37[C], 13[O], 6[N], 3[S], 2[P],
TRP	139	CE2	52	3	35[C], 8[O], 6[N], 3[S],
TRP	139	CG	38	3	25[C], 5[N], 5[O], 3[S],
LEU	140	CG	1	3	1[C],
VAL	144	CG2	10	3	2[C], 6[O], 2[N],
VAL	157	CG2	16	3	11[C], 4[O], 1[P],
VAL	157	CG1	46	3	3[N], 15[O], 25[C], 3[P],
VAL	158	CG1	4	3	1[C], 1[O], 2[N],
SER	162	OG	22	3	2[O], 9[N], 11[C],
VAL	173	CG2	36	3	4[P], 15[C], 17[O],
VAL	173	CG1	78	3	35[C], 9[N], 28[O], 6[P],
ARG	180	CD	5	3	2[N], 3[C],
ARG	180	NE	10	3	5[C], 3[N], 2[O],
ARG	180	CG	9	3	5[C], 3[N], 1[O],
ARG	180	CZ	11	3	5[C], 3[N], 3[O],
ILE	182	CG1	86	3	38[C], 13[N], 28[O], 7[P],
ILE	182	CD1	96	3	33[O], 15[N], 41[C], 7[P],
ILE	182	CG2	73	3	24[O], 12[N], 31[C], 6[P],
LYS	183	CE	54	3	17[C], 29[O], 1[N], 7[P],
LYS	183	CD	41	3	10[C], 24[O], 7[P],
LYS	183	NZ	65	3	8[P], 2[N], 31[O], 24[C],
LYS	183	CG	39	3	7[P], 8[C], 24[O],
VAL	185	CG2	1	3	1[O],
Total = 48


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