Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: CRM_A_4(1KZL) / Model_5(1KZL/A) = [6.2]	Download	1208.84	11.78	MFTGIIESLGKVESLQSVGGDVRLRIQTDLDMSDVHLGDSIATNGICLTVIEWGDNWYAADVSRESLNRTTLGNWKVGQRVNVEKAMLPTTRFGGHIVSGHVDGVGEITLVREDARSIYFEVTAPVELAKYLAEKGSVTVDGISLTINHLRGNILSLNLIPHTAERTNIGTWQVGSQVNLEVDVLARYIERLLLGDKAAEQKTESNISMAFLAENGFLK
Consensus [pKd Mean = 6.20]	-	1208 (s=0)	11 (s=0)	MFTGIIESLGKVESLQSVGGDVRLRIQTDLDMSDVHLGDSIATNGICLTVIEWGDNWYAADVSRESLNRTTLGNWKVGQRVNVEKAMLPTTRFGGHIVSGHVDGVGEITLVREDARSIYFEVTAPVELAKYLAEKGSVTVDGISLTINHLRGNILSLNLIPHTAERTNIGTWQVGSQVNLEVDVLARYIERLLLGDKAAEQKTESNISMAFLAENGFLK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	38	O	1	1	1[O],
SER	40	CB	5	1	2[O], 3[C],
SER	40	OG	7	1	4[C], 1[N], 2[O],
SER	40	CA	1	1	1[C],
GLY	45	C	1	1	1[O],
GLY	45	O	2	1	2[O],
ILE	46	CG1	4	1	2[O], 2[C],
ILE	46	C	4	1	2[O], 2[C],
ILE	46	CD1	7	1	3[O], 4[C],
ILE	46	O	1	1	1[O],
ILE	46	CG2	13	1	7[C], 2[N], 4[O],
ILE	46	CB	5	1	3[C], 2[O],
ILE	46	N	2	1	2[O],
ILE	46	CA	4	1	2[C], 2[O],
CYS	47	CB	13	1	7[C], 4[O], 2[N],
CYS	47	N	10	1	6[C], 3[O], 1[N],
CYS	47	SG	13	1	8[C], 2[N], 3[O],
CYS	47	O	22	1	12[C], 6[O], 4[N],
CYS	47	CA	12	1	2[N], 3[O], 7[C],
CYS	47	C	17	1	9[C], 4[N], 4[O],
LEU	48	CG	11	1	3[O], 4[N], 4[C],
LEU	48	CB	10	1	5[C], 2[O], 3[N],
LEU	48	O	6	1	1[N], 1[O], 4[C],
LEU	48	CA	14	1	3[O], 4[N], 7[C],
LEU	48	C	10	1	6[C], 1[O], 3[N],
LEU	48	N	16	1	4[N], 3[O], 9[C],
LEU	48	CD1	4	1	1[N], 1[O], 2[C],
LEU	48	CD2	15	1	3[O], 4[N], 8[C],
THR	49	OG1	15	1	3[N], 4[O], 8[C],
THR	49	CA	7	1	2[N], 1[O], 4[C],
THR	49	O	2	1	1[C], 1[O],
THR	49	CG2	4	1	2[C], 1[N], 1[O],
THR	49	CB	8	1	5[C], 2[N], 1[O],
THR	49	N	13	1	8[C], 4[N], 1[O],
THR	49	C	3	1	1[C], 1[N], 1[O],
VAL	50	N	1	1	1[O],
ALA	60	C	1	1	1[O],
ALA	60	CB	1	1	1[O],
ASP	61	N	3	1	1[N], 1[O], 1[C],
ASP	61	CA	5	1	2[O], 1[N], 2[C],
ASP	61	CB	3	1	1[C], 1[N], 1[O],
ASP	61	O	9	1	4[C], 3[N], 2[O],
ASP	61	C	6	1	2[C], 2[O], 2[N],
VAL	62	C	4	1	1[C], 2[N], 1[O],
VAL	62	O	3	1	1[C], 1[N], 1[O],
VAL	62	CA	6	1	2[O], 2[N], 2[C],
VAL	62	CB	3	1	1[O], 1[N], 1[C],
VAL	62	CG2	3	1	1[O], 1[N], 1[C],
VAL	62	CG1	4	1	1[O], 2[N], 1[C],
VAL	62	N	5	1	1[N], 2[O], 2[C],
SER	63	CB	4	1	1[O], 2[N], 1[C],
SER	63	OG	10	1	6[C], 2[N], 2[O],
SER	63	N	5	1	2[C], 2[N], 1[O],
SER	63	C	2	1	1[C], 1[O],
SER	63	CA	4	1	2[N], 1[O], 1[C],
SER	63	O	2	1	1[C], 1[O],
ARG	64	N	1	1	1[O],
GLU	65	CB	1	1	1[O],
GLU	65	CA	1	1	1[O],
GLU	65	O	4	1	2[O], 2[C],
GLU	65	CG	3	1	1[C], 2[O],
GLU	65	C	3	1	2[C], 1[O],
SER	66	OG	17	1	3[N], 5[O], 9[C],
SER	66	CA	10	1	5[C], 4[O], 1[N],
SER	66	O	3	1	1[O], 2[C],
SER	66	N	7	1	4[C], 1[N], 2[O],
SER	66	C	4	1	2[C], 2[O],
SER	66	CB	13	1	7[C], 2[N], 4[O],
LEU	67	N	1	1	1[O],
ARG	69	NE	2	1	1[O], 1[C],
ARG	69	CZ	2	1	1[C], 1[O],
ARG	69	O	1	1	1[C],
ARG	69	CA	1	1	1[C],
ARG	69	C	1	1	1[C],
ARG	69	CG	2	1	1[O], 1[C],
ARG	69	N	1	1	1[C],
ARG	69	CD	4	1	2[C], 2[O],
ARG	69	CB	3	1	2[C], 1[O],
THR	70	CB	1	1	1[C],
THR	70	N	1	1	1[C],
THR	70	CG2	4	1	2[O], 2[C],
GLY	100	C	6	1	3[O], 3[C],
GLY	100	O	9	1	5[C], 4[O],
GLY	100	CA	2	1	2[O],
HIS	101	CG	11	1	5[O], 6[C],
HIS	101	CB	7	1	4[C], 3[O],
HIS	101	NE2	15	1	9[C], 1[N], 5[O],
HIS	101	ND1	7	1	3[C], 4[O],
HIS	101	N	6	1	3[C], 3[O],
HIS	101	CA	7	1	3[O], 4[C],
HIS	101	C	6	1	3[O], 3[C],
HIS	101	CE1	8	1	3[O], 1[N], 4[C],
HIS	101	CD2	13	1	5[O], 1[N], 7[C],
HIS	101	O	4	1	2[O], 2[C],
VAL	102	C	4	1	2[O], 2[C],
VAL	102	CG2	4	1	2[O], 2[C],
VAL	102	CG1	4	1	2[C], 2[O],
VAL	102	N	7	1	4[C], 3[O],
VAL	102	CB	5	1	3[C], 2[O],
VAL	102	O	5	1	2[O], 3[C],
VAL	102	CA	5	1	2[O], 3[C],
ASP	103	O	1	1	1[O],
ASP	103	CA	1	1	1[O],
ASP	103	C	1	1	1[O],
ASP	103	N	3	1	2[O], 1[C],
Total = 105


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