Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: CIT_B_19(2GBB) / Model_29(2GBB/B) = [4.0]	Download	307.09	33.53	MAALMCFSSLAQAYQYEQTARLINERLSYMKDVAGYKAEQHLPIEDLTQEKKVLDQSLSEADAFGLNSETVKPFIVAQMDVAKAIQYRYRADWLSSPETNWKPQDLSEVRVKISALNTELLKNIAYELKKNNNKAPHGCSYMWPVQHPQLKEADKRALCVTLNKIKLKQ
Consensus [pKd Mean = 4.00]	-	307 (s=0)	33 (s=0)	MAALMCFSSLAQAYQYEQTARLINERLSYMKDVAGYKAEQHLPIEDLTQEKKVLDQSLSEADAFGLNSETVKPFIVAQMDVAKAIQYRYRADWLSSPETNWKPQDLSEVRVKISALNTELLKNIAYELKKNNNKAPHGCSYMWPVQHPQLKEADKRALCVTLNKIKLKQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	26	NE	3	1	1[C], 2[O],
ARG	26	CZ	4	1	2[C], 2[O],
ARG	26	CD	1	1	1[O],
ARG	26	CG	1	1	1[O],
MET	30	CE	8	1	5[C], 3[O],
MET	30	SD	8	1	3[O], 5[C],
VAL	33	CG2	4	1	2[O], 2[C],
VAL	33	CB	4	1	2[C], 2[O],
VAL	33	CG1	7	1	4[C], 3[O],
LYS	37	NZ	10	1	5[C], 5[O],
LYS	37	CE	8	1	4[C], 4[O],
LYS	37	CG	1	1	1[O],
LYS	37	CD	3	1	1[C], 2[O],
ILE	44	CA	1	1	1[O],
ILE	44	O	7	1	4[C], 3[O],
ILE	44	CB	1	1	1[O],
ILE	44	CG2	2	1	1[C], 1[O],
ILE	44	C	4	1	1[C], 3[O],
GLU	45	C	3	1	2[O], 1[C],
GLU	45	CA	3	1	1[C], 2[O],
GLU	45	N	3	1	1[C], 2[O],
ASP	46	C	2	1	1[C], 1[O],
ASP	46	OD1	1	1	1[O],
ASP	46	CB	6	1	4[O], 2[C],
ASP	46	CA	4	1	1[C], 3[O],
ASP	46	N	4	1	3[O], 1[C],
ASP	46	CG	2	1	2[O],
ASP	46	O	4	1	1[C], 3[O],
ASP	46	OD2	2	1	2[O],
LEU	47	N	1	1	1[O],
GLN	49	CA	2	1	2[O],
GLN	49	OE1	4	1	3[O], 1[C],
GLN	49	CG	10	1	5[O], 5[C],
GLN	49	N	1	1	1[O],
GLN	49	CB	7	1	4[O], 3[C],
GLN	49	NE2	7	1	4[O], 3[C],
GLN	49	O	3	1	3[O],
GLN	49	C	2	1	2[O],
GLN	49	CD	8	1	5[O], 3[C],
GLU	50	CD	6	1	3[O], 3[C],
GLU	50	CG	8	1	4[O], 4[C],
GLU	50	OE1	1	1	1[O],
GLU	50	CB	3	1	1[C], 2[O],
GLU	50	N	4	1	2[C], 2[O],
GLU	50	OE2	6	1	3[O], 3[C],
GLU	50	CA	5	1	2[C], 3[O],
VAL	53	CG1	4	1	3[O], 1[C],
VAL	53	CG2	5	1	3[O], 2[C],
VAL	53	CB	4	1	3[O], 1[C],
GLN	78	O	3	1	1[O], 2[C],
GLN	78	CA	1	1	1[O],
GLN	78	C	2	1	1[C], 1[O],
GLN	78	CB	1	1	1[O],
MET	79	C	3	1	1[O], 2[C],
MET	79	N	4	1	2[C], 2[O],
MET	79	CB	6	1	3[O], 3[C],
MET	79	CG	6	1	3[C], 3[O],
MET	79	O	7	1	3[O], 4[C],
MET	79	SD	5	1	2[C], 3[O],
MET	79	CA	6	1	3[C], 3[O],
ASP	80	N	1	1	1[O],
ALA	82	CB	8	1	3[O], 5[C],
ALA	82	CA	3	1	1[O], 2[C],
ALA	82	N	2	1	1[O], 1[C],
ALA	82	C	4	1	2[C], 2[O],
ALA	82	O	2	1	1[C], 1[O],
LYS	83	CA	3	1	1[O], 2[C],
LYS	83	CB	3	1	1[O], 2[C],
LYS	83	N	6	1	2[O], 4[C],
LYS	83	CG	8	1	5[C], 3[O],
LYS	83	CD	5	1	2[O], 3[C],
LYS	83	CE	2	1	1[C], 1[O],
GLN	86	NE2	12	1	6[C], 6[O],
GLN	86	CD	7	1	5[C], 2[O],
GLN	86	CB	1	1	1[O],
GLN	86	CG	2	1	1[C], 1[O],
GLN	86	OE1	8	1	5[C], 3[O],
LEU	106	CD2	3	1	2[O], 1[C],
LEU	106	CD1	2	1	2[O],
ARG	110	CB	1	1	1[O],
ARG	110	NE	6	1	3[O], 3[C],
ARG	110	CZ	6	1	4[O], 2[C],
ARG	110	CA	1	1	1[O],
ARG	110	CG	4	1	2[C], 2[O],
ARG	110	CD	3	1	1[C], 2[O],
ILE	113	CG2	4	1	1[C], 3[O],
ILE	113	CB	1	1	1[O],
ILE	113	CD1	4	1	2[O], 2[C],
Total = 88


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