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: ACP_A_4(4A9X) / Model_3(4A9X/A) = [6.2]	Download	1650.94	-19.82	MTELTPYHEDQELDNNTSDNIHFRDILEQHISRRSLITKAASGAVALTLASTLTGCNDNDDDSGSNNGGTTPVDPNKKPEKLTFTPVAKNLNDIVTVPEGYEANVIYALGDSINPRVGDWDDNNIPSGPSFQFRSGDCHDGMHYFGLNTSTNRFDETVSAQGLLVMNHEYINQTFLHPKGPTKVDGRRPEDEVIRETNANGVSVIHIKKDPTTQKVEIIKNSIFNRRITASTVMEFAGAAAGSSLLATRFSPAGRQTRGTHNNCGNGYTPWGTYLTTEENFIGYFQRSGSDEYARTDAEKITLKRYGLGVKKDEPYLYEKDEKGAPKKDKDGKIIYLKDKNGELIPNVDEQGRQIYLGTSSRYGWETAIGQVESQDLYDRWNADVKAAQATQDYRNGPNTFGWMVEIDPFDGRQNPVKRTSLGRFAHEDSACRAVVGQPLAFYMGDDSRGEYIYKFVSTAVWDTKDINGGYTAGDKYMNAGKLYVAKFNNDGSGQWIELAYGKNGLNESNTTYPFKSQADVVTFARLAADSVGATKMDRPEWCTINPLNGEIYVTLTNNSNRGKDYATDAANPRNYTDLYAGTKEQKGNVNGHIIRFKETDDKTTAETFKWDIYLFGAEAAMASNINLSGLTDNNDFSSPDGMWFDPRGVLWIETDDGAYTDVTNCMMLAALPGQIGDGGTATTSNGQQTITGAKVTDATLRRFLVGPKQCEITGIAMTPDYKAIFINVQHPGEDSPSYAKPESNWPATQKDPSNKTARPRSATVVITRKDGGVIAG
Consensus [pKd Mean = 6.20]	-	1650 (s=0)	-19 (s=0)	MTELTPYHEDQELDNNTSDNIHFRDILEQHISRRSLITKAASGAVALTLASTLTGCNDNDDDSGSNNGGTTPVDPNKKPEKLTFTPVAKNLNDIVTVPEGYEANVIYALGDSINPRVGDWDDNNIPSGPSFQFRSGDCHDGMHYFGLNTSTNRFDETVSAQGLLVMNHEYINQTFLHPKGPTKVDGRRPEDEVIRETNANGVSVIHIKKDPTTQKVEIIKNSIFNRRITASTVMEFAGAAAGSSLLATRFSPAGRQTRGTHNNCGNGYTPWGTYLTTEENFIGYFQRSGSDEYARTDAEKITLKRYGLGVKKDEPYLYEKDEKGAPKKDKDGKIIYLKDKNGELIPNVDEQGRQIYLGTSSRYGWETAIGQVESQDLYDRWNADVKAAQATQDYRNGPNTFGWMVEIDPFDGRQNPVKRTSLGRFAHEDSACRAVVGQPLAFYMGDDSRGEYIYKFVSTAVWDTKDINGGYTAGDKYMNAGKLYVAKFNNDGSGQWIELAYGKNGLNESNTTYPFKSQADVVTFARLAADSVGATKMDRPEWCTINPLNGEIYVTLTNNSNRGKDYATDAANPRNYTDLYAGTKEQKGNVNGHIIRFKETDDKTTAETFKWDIYLFGAEAAMASNINLSGLTDNNDFSSPDGMWFDPRGVLWIETDDGAYTDVTNCMMLAALPGQIGDGGTATTSNGQQTITGAKVTDATLRRFLVGPKQCEITGIAMTPDYKAIFINVQHPGEDSPSYAKPESNWPATQKDPSNKTARPRSATVVITRKDGGVIAG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	140	OD2	1	1	1[O],
GLU	169	OE2	5	1	1[C], 3[O], 1[P],
GLU	169	OE1	4	1	1[P], 2[O], 1[C],
GLU	169	CG	1	1	1[O],
GLU	169	CD	3	1	1[P], 2[O],
TYR	170	CE2	1	1	1[O],
TYR	170	CD2	1	1	1[O],
CYS	264	CB	1	1	1[O],
CYS	264	SG	4	1	1[P], 3[O],
GLU	279	CD	5	1	1[P], 1[C], 3[O],
GLU	279	OE1	5	1	1[P], 3[O], 1[C],
GLU	279	CG	3	1	2[O], 1[P],
GLU	279	CB	1	1	1[O],
GLU	279	OE2	5	1	3[O], 1[C], 1[P],
ASN	280	ND2	8	1	1[P], 3[C], 4[O],
ASN	280	OD1	6	1	3[C], 3[O],
ASN	280	CB	1	1	1[O],
ASN	280	CG	8	1	3[C], 4[O], 1[P],
ASP	313	OD1	7	1	4[C], 3[N],
ASP	313	OD2	11	1	1[O], 5[C], 5[N],
ASP	313	CG	7	1	3[N], 4[C],
ASP	313	CB	2	1	1[C], 1[N],
GLU	314	OE1	1	1	1[N],
GLU	314	OE2	2	1	2[N],
GLU	314	CD	1	1	1[N],
GLU	428	OE2	4	1	1[P], 3[O],
GLU	428	OE1	4	1	1[P], 3[O],
GLU	428	CD	4	1	3[O], 1[P],
ASP	447	CA	1	1	1[O],
ASP	447	C	1	1	1[O],
ASP	447	O	5	1	3[O], 2[C],
ASP	447	CB	2	1	2[O],
ASP	447	OD1	4	1	3[O], 1[C],
ASP	447	OD2	9	1	2[P], 5[O], 2[C],
ASP	447	CG	6	1	4[O], 1[C], 1[P],
SER	448	OG	1	1	1[O],
SER	448	CA	2	1	1[C], 1[O],
SER	448	C	1	1	1[O],
SER	448	CB	1	1	1[O],
SER	448	N	1	1	1[O],
ARG	449	CG	3	1	1[C], 2[O],
ARG	449	CZ	11	1	2[O], 7[C], 2[N],
ARG	449	N	1	1	1[O],
ARG	449	CD	2	1	1[C], 1[O],
ARG	449	NE	4	1	1[N], 1[O], 2[C],
ARG	539	CD	6	1	3[O], 3[C],
ARG	539	CB	1	1	1[O],
ARG	539	CG	3	1	2[C], 1[O],
ARG	539	NE	13	1	1[P], 5[C], 7[O],
ARG	539	CZ	18	1	6[C], 9[O], 3[P],
GLU	541	CD	5	1	3[O], 2[P],
GLU	541	CG	2	1	2[O],
GLU	541	OE2	5	1	3[O], 2[P],
GLU	541	OE1	7	1	2[P], 1[C], 4[O],
THR	557	OG1	1	1	1[O],
THR	557	CG2	1	1	1[O],
THR	557	CB	1	1	1[O],
ASN	558	OD1	2	1	2[C],
ASN	558	ND2	1	1	1[O],
ASP	641	OD2	7	1	1[C], 4[O], 2[P],
ASP	641	CB	1	1	1[O],
ASP	641	CG	4	1	3[O], 1[P],
ASP	641	OD1	2	1	2[O],
ASP	656	O	4	1	1[P], 3[O],
ASP	656	C	1	1	1[O],
ASP	656	OD2	9	1	2[P], 6[O], 1[C],
ASP	656	OD1	5	1	4[O], 1[P],
ASP	656	CG	7	1	1[C], 4[O], 2[P],
ASP	656	CB	4	1	3[O], 1[P],
GLU	712	OE2	4	1	3[O], 1[P],
GLU	712	OE1	7	1	2[P], 4[O], 1[C],
GLU	712	CD	3	1	1[P], 2[O],
GLN	730	OE1	1	1	1[O],
HIS	731	NE2	1	1	1[O],
Total = 74


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