Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: EDO_B_11(1RKV) / Model_21(1RKV/B) = [3.2]	Download	128.95	6.60	MEIVCLDLEGVLVPEIWINFAKKTGIKELEATTRDIPDYDVLMTQRLNILKQHGLGLKDIQEVIAEMGPLPGAKEFVEWVSNHFQLVILSDTFYEFAHPLMKQLGWPTIFCHKLETDENGMITAYKLRQPDQKRESVKALHGLNFRVIAAGDSYNDTTMLGEADHGFLFDAPANVIAEFPQFPAINGYDALKEAIRSVSQRNIPA
Consensus [pKd Mean = 3.20]	-	128 (s=0)	6 (s=0)	MEIVCLDLEGVLVPEIWINFAKKTGIKELEATTRDIPDYDVLMTQRLNILKQHGLGLKDIQEVIAEMGPLPGAKEFVEWVSNHFQLVILSDTFYEFAHPLMKQLGWPTIFCHKLETDENGMITAYKLRQPDQKRESVKALHGLNFRVIAAGDSYNDTTMLGEADHGFLFDAPANVIAEFPQFPAINGYDALKEAIRSVSQRNIPA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	8	CD2	2	1	1[O], 1[C],
LEU	8	CB	1	1	1[O],
LEU	8	CG	1	1	1[O],
GLU	9	CD	4	1	2[O], 2[C],
GLU	9	OE2	4	1	2[C], 2[O],
GLU	9	CB	3	1	2[O], 1[C],
GLU	9	OE1	4	1	2[O], 2[C],
GLU	9	CG	4	1	2[C], 2[O],
GLU	9	N	1	1	1[O],
GLU	9	CA	1	1	1[O],
VAL	13	CG2	1	1	1[O],
PRO	14	O	1	1	1[O],
GLU	15	CA	2	1	2[O],
GLU	15	O	1	1	1[O],
GLU	15	CB	1	1	1[O],
GLU	15	C	3	1	1[C], 2[O],
GLU	15	OE1	2	1	2[O],
ILE	16	CA	4	1	2[O], 2[C],
ILE	16	CD1	4	1	2[O], 2[C],
ILE	16	O	2	1	1[O], 1[C],
ILE	16	CG1	4	1	2[C], 2[O],
ILE	16	C	4	1	2[C], 2[O],
ILE	16	CB	4	1	2[C], 2[O],
ILE	16	N	4	1	2[O], 2[C],
ILE	16	CG2	4	1	2[O], 2[C],
TRP	17	CE3	4	1	2[O], 2[C],
TRP	17	CD1	4	1	2[O], 2[C],
TRP	17	NE1	4	1	2[O], 2[C],
TRP	17	CA	4	1	2[O], 2[C],
TRP	17	CE2	4	1	2[C], 2[O],
TRP	17	CZ3	4	1	2[O], 2[C],
TRP	17	CG	4	1	2[C], 2[O],
TRP	17	N	4	1	2[C], 2[O],
TRP	17	CB	4	1	2[O], 2[C],
TRP	17	C	1	1	1[O],
TRP	17	CZ2	4	1	2[O], 2[C],
TRP	17	CD2	4	1	2[O], 2[C],
ILE	18	N	1	1	1[O],
TYR	39	CZ	4	1	2[C], 2[O],
TYR	39	CE1	4	1	2[C], 2[O],
TYR	39	CE2	4	1	2[O], 2[C],
TYR	39	CG	2	1	1[O], 1[C],
TYR	39	CD2	2	1	1[O], 1[C],
TYR	39	CD1	3	1	2[C], 1[O],
LEU	42	CG	1	1	1[O],
LEU	42	CD2	2	1	1[O], 1[C],
MET	43	CB	2	1	1[O], 1[C],
MET	43	CE	4	1	2[C], 2[O],
MET	43	SD	4	1	2[C], 2[O],
MET	43	CA	1	1	1[C],
MET	43	CG	3	1	2[C], 1[O],
ARG	46	CB	1	1	1[C],
ARG	46	CG	2	1	1[O], 1[C],
ARG	46	NE	4	1	2[C], 2[O],
ARG	46	CD	4	1	2[C], 2[O],
ARG	46	CZ	4	1	2[O], 2[C],
ILE	64	CG1	1	1	1[O],
ILE	64	CD1	2	1	1[O], 1[C],
SER	90	C	4	1	2[O], 2[C],
SER	90	O	2	1	1[O], 1[C],
SER	90	OG	4	1	2[C], 2[O],
SER	90	CB	3	1	2[O], 1[C],
ASP	91	N	4	1	2[C], 2[O],
ASP	91	CG	2	1	1[C], 1[O],
ASP	91	CB	4	1	2[C], 2[O],
ASP	91	O	4	1	2[O], 2[C],
ASP	91	CA	4	1	2[O], 2[C],
ASP	91	C	4	1	2[C], 2[O],
ASP	91	OD2	1	1	1[O],
ASP	91	OD1	1	1	1[O],
THR	92	OG1	4	1	2[O], 2[C],
THR	92	CG2	4	1	2[C], 2[O],
THR	92	C	4	1	2[C], 2[O],
THR	92	CB	4	1	2[O], 2[C],
THR	92	CA	4	1	2[C], 2[O],
THR	92	N	4	1	2[O], 2[C],
THR	92	O	4	1	2[C], 2[O],
PHE	93	CE1	4	1	2[O], 2[C],
PHE	93	CG	4	1	2[O], 2[C],
PHE	93	CD2	4	1	2[O], 2[C],
PHE	93	CB	4	1	2[O], 2[C],
PHE	93	C	4	1	2[O], 2[C],
PHE	93	CE2	4	1	2[O], 2[C],
PHE	93	CD1	4	1	2[C], 2[O],
PHE	93	N	4	1	2[C], 2[O],
PHE	93	CZ	4	1	2[O], 2[C],
PHE	93	O	4	1	2[O], 2[C],
PHE	93	CA	4	1	2[C], 2[O],
TYR	94	C	1	1	1[C],
TYR	94	N	3	1	1[O], 2[C],
TYR	94	CA	1	1	1[C],
GLU	95	N	1	1	1[C],
GLU	95	C	1	1	1[C],
PHE	96	CE2	4	1	2[C], 2[O],
PHE	96	N	3	1	1[O], 2[C],
PHE	96	CA	3	1	1[O], 2[C],
PHE	96	CD1	3	1	1[O], 2[C],
PHE	96	C	3	1	2[C], 1[O],
PHE	96	CE1	3	1	1[O], 2[C],
PHE	96	CG	4	1	2[O], 2[C],
PHE	96	O	3	1	1[O], 2[C],
PHE	96	CB	4	1	2[C], 2[O],
PHE	96	CZ	4	1	2[O], 2[C],
PHE	96	CD2	4	1	2[C], 2[O],
ALA	97	N	3	1	1[O], 2[C],
ALA	97	CB	3	1	1[O], 2[C],
ALA	97	C	1	1	1[O],
ALA	97	CA	3	1	2[C], 1[O],
LEU	100	CD1	1	1	1[O],
CYS	111	SG	1	1	1[C],
CYS	111	CB	2	1	2[C],
HIS	112	N	1	1	1[C],
HIS	112	CG	2	1	1[C], 1[O],
HIS	112	CD2	3	1	1[O], 2[C],
HIS	112	NE2	2	1	1[C], 1[O],
HIS	112	O	2	1	2[C],
HIS	112	CB	3	1	1[O], 2[C],
LEU	114	CG	2	1	2[C],
LEU	114	CD1	2	1	2[C],
LEU	114	CD2	2	1	2[C],
LEU	127	CD2	1	1	1[C],
Total = 121


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