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: EDO_A_4(2PW0) / Model_1(2PW0/A) = [4.0]	Download	128.54	12.71	MSFVPQIKIPATYMRGGTSKGVFFKLDDLPEKAQVAGQARDQLLLRVIGSPDPYGKQIDGMGGATSSTSKTVILAKSTQPDHDVDYLFGQVSIDQAFVDWSGNCGNLTAAVGSFAISNGLVDADRIPENGLCTVRIWQKNIQKTIIAHVPITNGQVQETGDFELDGVTFPAAEVQIEFLDPADDGEEGGDMFPTGNVVDQLDVPEIGSFQATFINAGIPTIFLNAEDLGYEGTELQDHINGDAAALARFEKIRAYGAVQMGLIKDISEAAARQHTPKIAFVSKPKNYTASSGKNVSENDVDLLVRALSMGKLHHAMMGTAAVAIGTAAAIPGTLVNLAAGGGEREAVRFGHPSGTLRVGAQAELTNGQWVVKKAIMSRSARVLMEGWVRIPGDSS
Consensus [pKd Mean = 4.00]	-	128 (s=0)	12 (s=0)	MSFVPQIKIPATYMRGGTSKGVFFKLDDLPEKAQVAGQARDQLLLRVIGSPDPYGKQIDGMGGATSSTSKTVILAKSTQPDHDVDYLFGQVSIDQAFVDWSGNCGNLTAAVGSFAISNGLVDADRIPENGLCTVRIWQKNIQKTIIAHVPITNGQVQETGDFELDGVTFPAAEVQIEFLDPADDGEEGGDMFPTGNVVDQLDVPEIGSFQATFINAGIPTIFLNAEDLGYEGTELQDHINGDAAALARFEKIRAYGAVQMGLIKDISEAAARQHTPKIAFVSKPKNYTASSGKNVSENDVDLLVRALSMGKLHHAMMGTAAVAIGTAAAIPGTLVNLAAGGGEREAVRFGHPSGTLRVGAQAELTNGQWVVKKAIMSRSARVLMEGWVRIPGDSS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	325	O	2	1	2[O],
THR	326	O	2	1	2[O],
ALA	327	C	1	1	1[O],
ALA	327	O	1	1	1[O],
ALA	328	O	4	1	2[C], 2[O],
ALA	328	C	4	1	2[O], 2[C],
ALA	328	CB	1	1	1[O],
ALA	328	CA	2	1	2[O],
ALA	328	N	1	1	1[O],
ALA	329	C	4	1	2[C], 2[O],
ALA	329	CA	4	1	2[O], 2[C],
ALA	329	N	4	1	2[O], 2[C],
ALA	329	CB	4	1	2[O], 2[C],
ALA	329	O	4	1	2[C], 2[O],
ILE	330	N	4	1	2[C], 2[O],
ILE	330	CB	2	1	1[C], 1[O],
ILE	330	C	4	1	2[C], 2[O],
ILE	330	CA	4	1	2[C], 2[O],
ILE	330	CD1	4	1	2[C], 2[O],
ILE	330	O	2	1	1[C], 1[O],
ILE	330	CG2	2	1	1[C], 1[O],
ILE	330	CG1	3	1	1[C], 2[O],
PRO	331	N	4	1	2[O], 2[C],
PRO	331	CB	2	1	1[C], 1[O],
PRO	331	CA	2	1	1[O], 1[C],
PRO	331	CD	4	1	2[C], 2[O],
PRO	331	C	1	1	1[O],
PRO	331	O	1	1	1[O],
PRO	331	CG	4	1	2[O], 2[C],
ASN	336	OD1	1	1	1[O],
ASN	336	CB	1	1	1[O],
ASN	336	ND2	2	1	1[C], 1[O],
ASN	336	CG	1	1	1[O],
GLY	342	N	1	1	1[O],
GLY	342	O	4	1	2[C], 2[O],
GLY	342	CA	2	1	1[C], 1[O],
GLY	342	C	4	1	2[O], 2[C],
GLU	343	C	4	1	2[O], 2[C],
GLU	343	CG	4	1	2[O], 2[C],
GLU	343	OE1	4	1	2[C], 2[O],
GLU	343	OE2	4	1	2[C], 2[O],
GLU	343	N	4	1	2[C], 2[O],
GLU	343	CA	4	1	2[C], 2[O],
GLU	343	CB	4	1	2[C], 2[O],
GLU	343	O	4	1	2[C], 2[O],
GLU	343	CD	4	1	2[C], 2[O],
ARG	344	CB	4	1	2[C], 2[O],
ARG	344	C	4	1	2[O], 2[C],
ARG	344	CZ	1	1	1[O],
ARG	344	N	4	1	2[C], 2[O],
ARG	344	CG	4	1	2[C], 2[O],
ARG	344	O	4	1	2[O], 2[C],
ARG	344	NE	1	1	1[O],
ARG	344	CD	4	1	2[C], 2[O],
ARG	344	CA	4	1	2[O], 2[C],
GLU	345	CB	4	1	2[O], 2[C],
GLU	345	CA	4	1	2[C], 2[O],
GLU	345	C	4	1	2[O], 2[C],
GLU	345	OE1	4	1	2[C], 2[O],
GLU	345	CG	4	1	2[O], 2[C],
GLU	345	CD	4	1	2[O], 2[C],
GLU	345	OE2	3	1	1[O], 2[C],
GLU	345	O	4	1	2[C], 2[O],
GLU	345	N	4	1	2[C], 2[O],
ALA	346	CA	2	1	1[C], 1[O],
ALA	346	N	4	1	2[O], 2[C],
ALA	346	O	1	1	1[O],
ALA	346	C	1	1	1[O],
GLY	359	C	1	1	1[O],
ALA	360	N	2	1	1[O], 1[C],
ALA	360	C	4	1	2[C], 2[O],
ALA	360	CB	2	1	1[O], 1[C],
ALA	360	O	4	1	2[O], 2[C],
ALA	360	CA	2	1	1[O], 1[C],
GLN	361	CB	4	1	2[C], 2[O],
GLN	361	CG	4	1	2[C], 2[O],
GLN	361	CA	4	1	2[O], 2[C],
GLN	361	C	4	1	2[C], 2[O],
GLN	361	OE1	3	1	1[O], 2[C],
GLN	361	CD	4	1	2[C], 2[O],
GLN	361	N	4	1	2[C], 2[O],
GLN	361	NE2	3	1	2[C], 1[O],
GLN	361	O	4	1	2[O], 2[C],
ALA	362	C	4	1	2[C], 2[O],
ALA	362	O	4	1	2[C], 2[O],
ALA	362	CA	4	1	2[C], 2[O],
ALA	362	CB	4	1	2[O], 2[C],
ALA	362	N	4	1	2[C], 2[O],
GLU	363	N	4	1	2[O], 2[C],
GLU	363	CG	3	1	2[C], 1[O],
GLU	363	CD	1	1	1[O],
GLU	363	CB	3	1	1[O], 2[C],
GLU	363	O	3	1	2[C], 1[O],
GLU	363	CA	4	1	2[C], 2[O],
GLU	363	C	4	1	2[O], 2[C],
LEU	364	CD1	1	1	1[C],
LEU	364	CD2	2	1	1[C], 1[O],
LEU	364	CG	1	1	1[C],
LEU	364	N	3	1	2[C], 1[O],
TRP	369	CZ2	4	1	2[O], 2[C],
TRP	369	CD1	2	1	1[O], 1[C],
TRP	369	CG	4	1	2[C], 2[O],
TRP	369	CE3	4	1	2[O], 2[C],
TRP	369	CA	1	1	1[C],
TRP	369	NE1	3	1	1[O], 2[C],
TRP	369	CE2	4	1	2[O], 2[C],
TRP	369	CB	3	1	2[O], 1[C],
TRP	369	CZ3	4	1	2[O], 2[C],
TRP	369	CD2	4	1	2[O], 2[C],
VAL	370	O	3	1	2[C], 1[O],
VAL	370	C	1	1	1[O],
VAL	371	CB	1	1	1[O],
VAL	371	CG2	4	1	2[O], 2[C],
VAL	371	CG1	1	1	1[O],
VAL	371	CA	1	1	1[O],
Total = 115


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