Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: EDO_B_8(5FCC) / Model_6(5FCC/B) = [3.7]	Download	248.98	19.54	MIKLIRADQYTKMLWKNGAGFTLEIARSQGEADFEWRISMADVTTSGPFSLFPNKQRIISVLDGQGMVLHVDDLPAKKLKQGDIFAFHGESQVQSELVDGAIRDLNLIYDPAKFHARFQWLNEAAEQAFISSADLIFIFNQGDETEVNVDEHSVQLAAHETLKIEKKSGVTSINFPKKQFKCCYIIELIQR
Consensus [pKd Mean = 3.70]	-	248 (s=0)	19 (s=0)	MIKLIRADQYTKMLWKNGAGFTLEIARSQGEADFEWRISMADVTTSGPFSLFPNKQRIISVLDGQGMVLHVDDLPAKKLKQGDIFAFHGESQVQSELVDGAIRDLNLIYDPAKFHARFQWLNEAAEQAFISSADLIFIFNQGDETEVNVDEHSVQLAAHETLKIEKKSGVTSINFPKKQFKCCYIIELIQR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TRP	15	CD2	2	1	1[O], 1[C],
TRP	15	CE2	4	1	2[O], 2[C],
TRP	15	CD1	2	1	1[O], 1[C],
TRP	15	CE3	2	1	1[C], 1[O],
TRP	15	NE1	3	1	1[O], 2[C],
TRP	15	CG	2	1	1[C], 1[O],
TRP	15	CZ2	4	1	2[C], 2[O],
TRP	15	CZ3	4	1	2[O], 2[C],
PHE	21	C	1	1	1[O],
PHE	21	O	3	1	1[C], 2[O],
THR	22	N	1	1	1[O],
THR	22	CB	1	1	1[O],
THR	22	CG2	1	1	1[O],
THR	22	CA	1	1	1[O],
THR	22	OG1	4	1	2[C], 2[O],
ARG	37	CZ	1	1	1[O],
SER	39	C	2	1	2[O],
SER	39	OG	4	1	2[C], 2[O],
SER	39	CB	1	1	1[O],
SER	39	O	3	1	2[O], 1[C],
MET	40	CA	2	1	2[O],
MET	40	N	2	1	2[O],
MET	40	C	4	1	2[O], 2[C],
MET	40	O	3	1	1[C], 2[O],
ALA	41	CB	4	1	2[O], 2[C],
ALA	41	N	4	1	2[O], 2[C],
ALA	41	C	4	1	2[O], 2[C],
ALA	41	O	4	1	2[C], 2[O],
ALA	41	CA	4	1	2[O], 2[C],
ASP	42	C	4	1	2[O], 2[C],
ASP	42	N	4	1	2[O], 2[C],
ASP	42	O	4	1	2[O], 2[C],
ASP	42	CA	3	1	1[C], 2[O],
VAL	43	N	4	1	2[O], 2[C],
VAL	43	CA	4	1	2[O], 2[C],
VAL	43	CG1	4	1	2[O], 2[C],
VAL	43	CB	4	1	2[O], 2[C],
VAL	43	CG2	4	1	2[C], 2[O],
PRO	48	C	2	1	1[O], 1[C],
PRO	48	O	2	1	1[O], 1[C],
PHE	49	CB	4	1	2[C], 2[O],
PHE	49	CD1	4	1	2[C], 2[O],
PHE	49	CA	3	1	2[C], 1[O],
PHE	49	CZ	4	1	2[C], 2[O],
PHE	49	CE1	4	1	2[O], 2[C],
PHE	49	CD2	4	1	2[O], 2[C],
PHE	49	CE2	4	1	2[C], 2[O],
PHE	49	CG	4	1	2[C], 2[O],
PHE	49	C	3	1	2[C], 1[O],
PHE	49	N	3	1	1[O], 2[C],
SER	50	N	3	1	2[C], 1[O],
SER	50	CA	2	1	1[O], 1[C],
SER	50	CB	2	1	1[O], 1[C],
SER	50	OG	2	1	1[O], 1[C],
SER	50	O	2	1	1[O], 1[C],
PHE	52	CD2	1	1	1[O],
PHE	52	CE2	3	1	1[O], 2[C],
PHE	52	CZ	1	1	1[O],
ARG	57	CZ	4	1	2[C], 2[O],
ARG	57	NE	4	1	2[C], 2[O],
ARG	57	CD	4	1	2[C], 2[O],
ARG	57	CB	1	1	1[C],
ARG	57	CG	2	1	1[O], 1[C],
ILE	58	O	2	1	1[O], 1[C],
ILE	58	C	2	1	1[C], 1[O],
ILE	59	CA	4	1	2[O], 2[C],
ILE	59	O	2	1	1[C], 1[O],
ILE	59	CG2	4	1	2[O], 2[C],
ILE	59	C	2	1	1[C], 1[O],
ILE	59	CG1	4	1	2[O], 2[C],
ILE	59	N	2	1	1[O], 1[C],
ILE	59	CD1	4	1	2[O], 2[C],
ILE	59	CB	4	1	2[C], 2[O],
SER	60	CA	2	1	1[C], 1[O],
SER	60	C	2	1	1[O], 1[C],
SER	60	N	2	1	1[O], 1[C],
SER	60	O	2	1	1[C], 1[O],
VAL	61	CA	1	1	1[O],
VAL	61	CB	1	1	1[O],
VAL	61	N	2	1	1[C], 1[O],
VAL	61	CG2	1	1	1[O],
MET	67	SD	3	1	2[C], 1[O],
MET	67	CG	1	1	1[O],
MET	67	CE	4	1	2[O], 2[C],
LEU	69	CD1	3	1	2[C], 1[O],
LEU	69	CD2	3	1	1[O], 2[C],
LEU	69	CG	2	1	1[O], 1[C],
LEU	79	CD2	2	1	1[C], 1[O],
PHE	87	CZ	4	1	2[O], 2[C],
PHE	87	CD1	2	1	1[O], 1[C],
PHE	87	CD2	1	1	1[C],
PHE	87	CE1	4	1	2[O], 2[C],
PHE	87	CE2	4	1	2[C], 2[O],
VAL	93	CG1	2	1	2[C],
SER	95	OG	3	1	2[C], 1[O],
SER	95	CB	3	1	1[O], 2[C],
ILE	102	O	2	1	1[C], 1[O],
ILE	102	CG2	3	1	1[O], 2[C],
ILE	102	C	1	1	1[O],
ILE	102	CB	1	1	1[O],
ARG	103	O	1	1	1[O],
ARG	103	CA	1	1	1[O],
ARG	103	N	1	1	1[O],
ARG	103	C	3	1	1[O], 2[C],
ASP	104	C	4	1	2[O], 2[C],
ASP	104	OD2	4	1	2[O], 2[C],
ASP	104	CG	4	1	2[C], 2[O],
ASP	104	CA	4	1	2[O], 2[C],
ASP	104	OD1	4	1	2[O], 2[C],
ASP	104	O	4	1	2[O], 2[C],
ASP	104	N	4	1	2[C], 2[O],
ASP	104	CB	4	1	2[C], 2[O],
LEU	105	N	4	1	2[O], 2[C],
LEU	105	O	4	1	2[O], 2[C],
LEU	105	CB	1	1	1[O],
LEU	105	C	4	1	2[O], 2[C],
LEU	105	CA	2	1	1[O], 1[C],
ASN	106	C	3	1	1[C], 2[O],
ASN	106	N	4	1	2[O], 2[C],
ASN	106	ND2	4	1	2[C], 2[O],
ASN	106	O	1	1	1[O],
ASN	106	CG	4	1	2[C], 2[O],
ASN	106	CB	4	1	2[C], 2[O],
ASN	106	OD1	4	1	2[O], 2[C],
ASN	106	CA	4	1	2[C], 2[O],
LEU	107	N	2	1	1[O], 1[C],
Total = 126


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