Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: E08_A_2(2Y2M) / Model_30(2Y2M/A) = [4.9]	Download	884.40	18.69	MQNQLNELKRKMLEFFQQKQKNKKSARPGKKGSSTKKSKTLDKSAIFPAILLSIKALFNLLFVLGFLGGMLGAGIALGYGVALFDKVRVPQTEELVNQVKDISSISEITYSDGTVIASIESDLLRTSISSEQISENLKKAIIATEDEHFKEHKGVVPKAVIRATLGKFVGLGSSSGGSTLTQQLIKQQVVGDAPTLARKAAEIVDALALERAMNKDEILTTYLNVAPFGRNNKGQNIAGARQAAEGIFGVDASQLTVPQAAFLAGLPQSPITYSPYENTGELKSDEDLEIGLRRAKAVLYSMYRTGALSKDEYSQYKDYDLKQDFLPSGTVTGISRDYLYFTTLAEAQERMYDYLAQRDNVSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTNQDENMWLMLSTPRLTLGGWIGHDDNHSLSRRAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQNAWSSIVGSLPTPSSSSSSSSSSSDSSNSSTTRPSSSRARR
Consensus [pKd Mean = 4.90]	-	884 (s=0)	18 (s=0)	MQNQLNELKRKMLEFFQQKQKNKKSARPGKKGSSTKKSKTLDKSAIFPAILLSIKALFNLLFVLGFLGGMLGAGIALGYGVALFDKVRVPQTEELVNQVKDISSISEITYSDGTVIASIESDLLRTSISSEQISENLKKAIIATEDEHFKEHKGVVPKAVIRATLGKFVGLGSSSGGSTLTQQLIKQQVVGDAPTLARKAAEIVDALALERAMNKDEILTTYLNVAPFGRNNKGQNIAGARQAAEGIFGVDASQLTVPQAAFLAGLPQSPITYSPYENTGELKSDEDLEIGLRRAKAVLYSMYRTGALSKDEYSQYKDYDLKQDFLPSGTVTGISRDYLYFTTLAEAQERMYDYLAQRDNVSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTNQDENMWLMLSTPRLTLGGWIGHDDNHSLSRRAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQNAWSSIVGSLPTPSSSSSSSSSSSDSSNSSTTRPSSSRARR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	457	OG	1	1	1[O],
SER	460	OG	15	1	3[O], 10[C], 1[B], 1[N],
THR	461	CG2	3	1	1[B], 2[O],
THR	461	OG1	2	1	1[B], 1[O],
LYS	463	CE	9	1	1[N], 4[C], 1[B], 3[O],
LYS	463	CG	5	1	2[O], 2[C], 1[B],
LYS	463	NZ	12	1	1[N], 1[B], 7[C], 3[O],
LYS	463	CD	6	1	2[O], 2[C], 1[B], 1[N],
ILE	496	CG2	1	1	1[O],
TYR	498	CZ	12	1	1[N], 1[B], 8[C], 2[O],
TYR	498	CD2	10	1	8[C], 1[O], 1[N],
TYR	498	CD1	17	1	1[N], 3[O], 12[C], 1[B],
TYR	498	CE1	16	1	3[O], 1[B], 11[C], 1[N],
TYR	498	CG	15	1	1[B], 11[C], 2[O], 1[N],
TYR	498	CE2	10	1	7[C], 2[O], 1[N],
SER	516	OG	13	1	3[O], 1[B], 8[C], 1[N],
TRP	517	CE3	1	1	1[C],
TRP	517	CZ3	1	1	1[C],
ASN	518	CG	14	1	1[N], 1[B], 9[C], 3[O],
ASN	518	ND2	17	1	12[C], 1[B], 3[O], 1[N],
ASN	518	OD1	14	1	3[O], 1[B], 9[C], 1[N],
MET	556	CE	3	1	2[C], 1[O],
MET	556	CG	8	1	1[N], 3[O], 3[C], 1[B],
MET	556	SD	4	1	1[B], 2[C], 1[O],
THR	629	CG2	6	1	1[O], 1[B], 4[C],
THR	629	OG1	2	1	1[O], 1[C],
LYS	651	CE	4	1	2[O], 1[C], 1[B],
LYS	651	CD	2	1	1[B], 1[O],
LYS	651	NZ	7	1	1[N], 3[C], 1[B], 2[O],
LYS	651	CG	2	1	1[B], 1[O],
THR	652	OG1	7	1	2[O], 3[C], 1[B], 1[N],
THR	652	CG2	1	1	1[O],
THR	654	OG1	17	1	1[N], 1[B], 12[C], 3[O],
THR	654	CG2	17	1	1[B], 12[C], 3[O], 1[N],
THR	655	OG1	5	1	1[O], 3[C], 1[N],
THR	655	CG2	7	1	1[N], 1[O], 1[B], 4[C],
ASN	656	CG	10	1	1[N], 8[C], 1[O],
ASN	656	ND2	6	1	5[C], 1[O],
ASN	656	OD1	13	1	2[O], 9[C], 1[B], 1[N],
GLN	657	CG	2	1	2[C],
GLN	657	OE1	2	1	2[C],
GLN	657	CD	1	1	1[C],
ASP	658	OD2	6	1	6[C],
ASP	658	OD1	13	1	10[C], 2[O], 1[N],
ASP	658	CG	8	1	8[C],
MET	661	CE	7	1	7[C],
MET	661	SD	9	1	1[N], 1[O], 7[C],
TRP	662	NE1	1	1	1[O],
TRP	662	CG	1	1	1[O],
TRP	662	CD1	1	1	1[O],
ARG	686	NE	1	1	1[C],
ARG	686	CD	2	1	2[C],
ARG	686	CG	3	1	3[C],
Total = 53


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