Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 128_A_2(2PMK) / Model_66(2PMK/A) = [7.0]	Download	1051.65	9.75	MGFLLMGALFIVLPRTMVSAKRINQVLDLHSSIQNPVQVQLTDENFKGQVEFKDVTFRYAANSEAVIEHVSFKAETGQTVAFIGSTGSGKSTLVNLIPRFYDVSAGEILVDGVNVQDYDFSATAHAGQKVAIVGPTGAGKTTIVNLLMKFYEIDKGSIRIDGVDTKAMTRSEVHDAFSMVLQDTWLFEGTIRDNLIYNQIGISDERMMEASKAVGIHHFIMTLPDGYDTILDDTVTLSVGQKQLLTIACALLKDASLLILDEATSSVDTRTEELIQKAMDRLMEGRTSFVIAHRLSTIRNADLILVMKDGNIIEQGNYEELMAQGGFYADLYNSQFTEDEAEE
Complex: ATP_F_6(2FGK) / Model_74(2FGK/B) = [6.6]	Download	1266.95	11.90	MGFLLMGALFIVLPRTMVSAKRINQVLDLHSSIQNPVQVQLTDENFKGQVEFKDVTFRYAANSEAVIEHVSFKAETGQTVAFIGSTGSGKSTLVNLIPRFYDVSAGEILVDGVNVQDYDFSATAHAGQKVAIVGPTGAGKTTIVNLLMKFYEIDKGSIRIDGVDTKAMTRSEVHDAFSMVLQDTWLFEGTIRDNLIYNQIGISDERMMEASKAVGIHHFIMTLPDGYDTILDDTVTLSVGQKQLLTIACALLKDASLLILDEATSSVDTRTEELIQKAMDRLMEGRTSFVIAHRLSTIRNADLILVMKDGNIIEQGNYEELMAQGGFYADLYNSQFTEDEAEE
Complex: ADP_A_2(3NHB) / Model_14(3NHB/A) = [4.7]	Download	447.18	5.17	MGFLLMGALFIVLPRTMVSAKRINQVLDLHSSIQNPVQVQLTDENFKGQVEFKDVTFRYAANSEAVIEHVSFKAETGQTVAFIGSTGSGKSTLVNLIPRFYDVSAGEILVDGVNVQDYDFSATAHAGQKVAIVGPTGAGKTTIVNLLMKFYEIDKGSIRIDGVDTKAMTRSEVHDAFSMVLQDTWLFEGTIRDNLIYNQIGISDERMMEASKAVGIHHFIMTLPDGYDTILDDTVTLSVGQKQLLTIACALLKDASLLILDEATSSVDTRTEELIQKAMDRLMEGRTSFVIAHRLSTIRNADLILVMKDGNIIEQGNYEELMAQGGFYADLYNSQFTEDEAEE
Complex: AGS_A_3(4S0F) / Model_68(4S0F/A) = [3.3]	Download	871.49	19.24	MGFLLMGALFIVLPRTMVSAKRINQVLDLHSSIQNPVQVQLTDENFKGQVEFKDVTFRYAANSEAVIEHVSFKAETGQTVAFIGSTGSGKSTLVNLIPRFYDVSAGEILVDGVNVQDYDFSATAHAGQKVAIVGPTGAGKTTIVNLLMKFYEIDKGSIRIDGVDTKAMTRSEVHDAFSMVLQDTWLFEGTIRDNLIYNQIGISDERMMEASKAVGIHHFIMTLPDGYDTILDDTVTLSVGQKQLLTIACALLKDASLLILDEATSSVDTRTEELIQKAMDRLMEGRTSFVIAHRLSTIRNADLILVMKDGNIIEQGNYEELMAQGGFYADLYNSQFTEDEAEE
Consensus [pKd Mean = 5.40]	-	909 (s=301)	11 (s=5)	MGFLLMGALFIVLPRTMVSAKRINQVLDLHSSIQNPVQVQLTDENFKGQVEFKDVTFRYAANSEAVIEHVSFKAETGQTVAFIGSTGSGKSTLVNLIPRFYDVSAGEILVDGVNVQDYDFSATAHAGQKVAIVGPTGAGKTTIVNLLMKFYEIDKGSIRIDGVDTKAMTRSEVHDAFSMVLQDTWLFEGTIRDNLIYNQIGISDERMMEASKAVGIHHFIMTLPDGYDTILDDTVTLSVGQKQLLTIACALLKDASLLILDEATSSVDTRTEELIQKAMDRLMEGRTSFVIAHRLSTIRNADLILVMKDGNIIEQGNYEELMAQGGFYADLYNSQFTEDEAEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	57	CD2	7	4	3[C], 2[O], 2[N],
PHE	57	CZ	15	4	8[C], 7[N],
PHE	57	CE2	26	4	10[N], 2[O], 14[C],
TYR	59	CD2	39	4	10[N], 1[P], 9[O], 19[C],
TYR	59	CG	40	4	11[N], 20[C], 9[O],
TYR	59	CE2	44	4	10[N], 20[C], 2[P], 12[O],
TYR	59	CE1	48	4	11[N], 22[C], 2[P], 13[O],
TYR	59	CD1	42	4	9[O], 1[P], 21[C], 11[N],
TYR	59	CZ	48	4	11[N], 20[C], 2[P], 15[O],
SER	63	OG	12	4	5[N], 5[C], 2[O],
GLU	64	CD	18	4	2[N], 9[C], 7[O],
GLU	64	OE2	13	4	5[O], 6[C], 2[N],
GLU	64	OE1	26	4	14[C], 10[O], 2[N],
GLU	64	CG	11	4	2[N], 5[C], 4[O],
VAL	66	CG1	48	4	7[N], 19[C], 4[P], 18[O],
VAL	66	CG2	47	4	9[N], 13[O], 2[P], 23[C],
ILE	67	CD1	3	4	1[C], 2[O],
ILE	67	CG1	6	4	3[O], 3[C],
SER	85	OG	4	4	3[O], 1[P],
THR	86	OG1	17	4	1[N], 13[O], 3[P],
THR	86	CG2	34	4	19[O], 5[P], 9[C], 1[N],
SER	88	OG	23	4	16[O], 5[P], 2[C],
LYS	90	NZ	24	4	17[O], 5[P], 2[C],
LYS	90	CD	19	4	5[P], 14[O],
LYS	90	CG	23	4	2[C], 5[P], 16[O],
LYS	90	CE	20	4	5[P], 15[O],
SER	91	OG	43	4	5[P], 20[O], 14[C], 4[N],
THR	92	OG1	55	4	10[N], 20[C], 4[P], 21[O],
THR	92	CG2	33	4	15[C], 11[O], 2[P], 5[N],
VAL	94	CG2	1	4	1[O],
ASN	95	CG	15	4	4[C], 5[O], 2[P], 4[N],
ASN	95	OD1	7	4	2[N], 4[O], 1[P],
ASN	95	ND2	31	4	7[N], 2[P], 12[O], 10[C],
TYR	101	CD1	11	4	6[N], 5[C],
TYR	101	CZ	19	4	9[N], 10[C],
TYR	101	CE1	16	4	9[C], 7[N],
TYR	101	CG	7	4	3[C], 4[N],
TYR	101	CE2	17	4	8[C], 9[N],
TYR	101	CD2	8	4	5[N], 3[C],
ILE	132	CG2	3	4	2[O], 1[P],
ILE	132	CD1	1	4	1[O],
PRO	135	CD	5	4	1[P], 4[O],
PRO	135	CG	4	4	1[P], 3[O],
THR	136	OG1	19	4	1[S], 4[P], 13[O], 1[C],
THR	136	CG2	33	4	1[S], 5[P], 20[O], 7[C],
LYS	140	NZ	18	4	1[C], 4[P], 13[O],
LYS	140	CD	17	4	5[P], 12[O],
LYS	140	CE	16	4	4[P], 12[O],
LYS	140	CG	27	4	1[S], 17[O], 5[P], 4[C],
THR	141	OG1	39	4	12[C], 18[O], 5[P], 4[N],
THR	141	CG2	37	4	1[S], 19[O], 5[P], 9[C], 3[N],
THR	142	OG1	45	4	9[N], 20[C], 2[P], 14[O],
THR	142	CG2	26	4	12[C], 1[P], 9[O], 4[N],
ILE	143	CD1	2	4	2[O],
ILE	143	CG1	2	4	2[O],
VAL	144	CG2	2	4	2[O],
ASN	145	CG	17	4	4[N], 7[C], 5[O], 1[P],
ASN	145	ND2	31	4	15[C], 9[O], 1[P], 6[N],
ASN	145	OD1	5	4	1[N], 1[C], 3[O],
PHE	150	CZ	2	4	1[N], 1[C],
PHE	150	CD2	4	4	1[C], 3[N],
PHE	150	CE2	4	4	3[N], 1[C],
TYR	151	CD2	10	4	5[N], 5[C],
TYR	151	CD1	10	4	5[C], 5[N],
TYR	151	CE1	13	4	7[C], 6[N],
TYR	151	CG	7	4	3[N], 4[C],
TYR	151	CZ	15	4	8[N], 7[C],
TYR	151	CE2	14	4	8[C], 6[N],
MET	179	CE	2	4	2[O],
LEU	181	CD2	1	4	1[O],
GLN	182	OE1	20	4	1[S], 14[O], 5[P],
GLN	182	NE2	12	4	2[P], 1[S], 9[O],
GLN	182	CD	15	4	11[O], 1[S], 3[P],
GLN	182	CG	13	4	1[S], 8[O], 4[P],
ASP	261	OD2	17	4	1[S], 5[P], 11[O],
ASP	261	CG	11	4	1[S], 7[O], 3[P],
ASP	261	OD1	14	4	1[S], 9[O], 4[P],
GLU	262	OE1	22	4	5[P], 1[S], 16[O],
GLU	262	CG	19	4	4[P], 1[S], 14[O],
GLU	262	OE2	27	4	1[S], 6[P], 20[O],
GLU	262	CD	24	4	18[O], 1[S], 5[P],
SER	265	OG	1	4	1[O],
SER	266	OG	2	4	1[O], 1[S],
VAL	290	CG1	1	4	1[O],
ILE	291	CG1	26	4	7[P], 1[S], 18[O],
ILE	291	CD1	34	4	9[P], 1[S], 24[O],
ILE	291	CG2	33	4	8[P], 1[S], 24[O],
HIS	293	CE1	27	4	6[P], 1[S], 19[O], 1[C],
HIS	293	ND1	21	4	15[O], 5[P], 1[S],
HIS	293	CD2	21	4	15[O], 5[P], 1[S],
HIS	293	NE2	30	4	3[C], 20[O], 1[S], 6[P],
HIS	293	CG	18	4	1[S], 13[O], 4[P],
MET	307	CE	11	4	2[P], 9[O],
MET	307	CG	3	4	3[O],
MET	307	SD	10	4	8[O], 2[P],
ASP	309	OD1	1	4	1[O],
Total = 96


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