Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: CYS_A_2(4LMB) / Model_51(4LMB/A) = [3.3]	Download	1105.44	25.98	MSNTQPDFLADEFLLDHYVGKTPLVRLQRLACHTQATVLAKLEGNNPAGSVKDRPAYNMIMQAEKRGQIKPGDTLVEATSGNTGIALAMVAAMRGYKMKLIMPGNSSQERKDAMRAYGAELIEAPNMEAARDMALQMQAEGLGLVLNQFGNPDNVEAHYLTTGPEIWKQTGGKITHFVSSMGTTGTIMGVSKYLKEQNPDIQIIGLHPSEGSNIAGIRRWPQEYLPTIFEPKRVDQIMGIPQIEAEKTARRLAREEGISAGTSSGGAVWASVKIAEENPDAVIVCIICDRGDRYLSTGLFSVQD
Consensus [pKd Mean = 3.30]	-	1105 (s=0)	25 (s=0)	MSNTQPDFLADEFLLDHYVGKTPLVRLQRLACHTQATVLAKLEGNNPAGSVKDRPAYNMIMQAEKRGQIKPGDTLVEATSGNTGIALAMVAAMRGYKMKLIMPGNSSQERKDAMRAYGAELIEAPNMEAARDMALQMQAEGLGLVLNQFGNPDNVEAHYLTTGPEIWKQTGGKITHFVSSMGTTGTIMGVSKYLKEQNPDIQIIGLHPSEGSNIAGIRRWPQEYLPTIFEPKRVDQIMGIPQIEAEKTARRLAREEGISAGTSSGGAVWASVKIAEENPDAVIVCIICDRGDRYLSTGLFSVQD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	52	CG	5	1	2[O], 1[N], 2[C],
LYS	52	CB	2	1	1[C], 1[O],
LYS	52	NZ	7	1	3[C], 1[S], 1[N], 2[O],
LYS	52	CD	6	1	3[C], 1[N], 2[O],
LYS	52	CE	6	1	1[N], 2[O], 3[C],
ALA	78	O	4	1	1[O], 2[C], 1[S],
ALA	78	C	2	1	1[O], 1[S],
THR	79	CB	6	1	2[O], 3[C], 1[S],
THR	79	CA	6	1	2[O], 3[C], 1[S],
THR	79	O	3	1	1[C], 1[S], 1[O],
THR	79	N	3	1	1[S], 1[C], 1[O],
THR	79	OG1	7	1	1[N], 2[O], 3[C], 1[S],
THR	79	CG2	3	1	1[C], 2[O],
THR	79	C	7	1	1[N], 2[O], 3[C], 1[S],
SER	80	N	7	1	1[S], 3[C], 2[O], 1[N],
SER	80	O	4	1	1[N], 2[O], 1[C],
SER	80	CA	7	1	3[C], 1[S], 1[N], 2[O],
SER	80	C	6	1	1[N], 2[O], 2[C], 1[S],
SER	80	OG	7	1	1[N], 2[O], 3[C], 1[S],
SER	80	CB	7	1	3[C], 1[S], 1[N], 2[O],
GLY	81	C	3	1	1[C], 2[O],
GLY	81	O	3	1	2[O], 1[C],
GLY	81	CA	3	1	2[O], 1[C],
GLY	81	N	6	1	1[S], 2[C], 2[O], 1[N],
ASN	82	OD1	1	1	1[O],
ASN	82	O	2	1	1[C], 1[O],
ASN	82	CG	2	1	1[O], 1[C],
ASN	82	C	4	1	2[O], 2[C],
ASN	82	CA	4	1	2[C], 2[O],
ASN	82	N	5	1	2[C], 1[N], 2[O],
ASN	82	CB	5	1	2[C], 1[N], 2[O],
ASN	82	ND2	1	1	1[O],
THR	83	CA	4	1	2[O], 2[C],
THR	83	CB	5	1	3[C], 2[O],
THR	83	OG1	7	1	2[O], 1[N], 1[S], 3[C],
THR	83	N	6	1	3[C], 1[N], 2[O],
THR	83	CG2	3	1	2[O], 1[C],
THR	83	C	3	1	2[O], 1[C],
GLY	84	N	3	1	1[C], 2[O],
MET	127	CE	3	1	1[O], 1[S], 1[C],
MET	127	SD	3	1	1[C], 1[S], 1[O],
MET	127	CG	1	1	1[S],
MET	127	CB	1	1	1[S],
GLN	148	CG	5	1	1[S], 3[C], 1[O],
GLN	148	OE1	7	1	3[C], 1[S], 1[N], 2[O],
GLN	148	CD	7	1	2[O], 1[N], 1[S], 3[C],
GLN	148	NE2	7	1	3[C], 1[S], 1[N], 2[O],
PHE	149	CE2	2	1	1[C], 1[S],
PHE	149	CD1	2	1	1[S], 1[C],
PHE	149	CD2	2	1	1[S], 1[C],
PHE	149	CZ	4	1	2[C], 1[S], 1[O],
PHE	149	CE1	3	1	2[C], 1[S],
GLY	182	O	2	1	1[C], 1[S],
GLY	182	CA	4	1	1[S], 2[C], 1[N],
GLY	182	C	4	1	1[N], 2[C], 1[S],
GLY	182	N	1	1	1[N],
THR	183	CB	2	1	2[C],
THR	183	CG2	6	1	3[C], 1[S], 1[N], 1[O],
THR	183	CA	1	1	1[C],
THR	183	N	4	1	1[N], 1[S], 2[C],
Total = 60


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