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: KAM_A_5(1DJ9) / Model_6(1DJ9/A) = [4.4]	Download	723.43	19.69	MSLLNHFATELDELKQQGNFRQFTQNVQHGRFITIQNKTMLNLASNDYLGLAADINLRQEFLDSYPLERSYFSSSSSRLLTGNFDEYEQLENSLSQAFSGRAALLFNSGYHMNIGILPAVADSKTLILADKLVHASMIDGIRLSGAQYVRYRHNDLQHLEQLLQKYHDDDQIERIIVVTESIFSMDGDETDLTALVQLKKRFAKTMLYVDEAHSIGVRGQQGLGCAEQYNVIQEIDFLVGTLGKALAAVGGYIICDQIIKDYLINKMRPLIFSTAQPPIVMAWANFIFKKVLMAQSQREHLKNISQYLQQAVVQKGYVSPSTSHIIPVIVGESQATIDKAKQVQESGFYAMPVRPPTVPKNSSRLRISLTSMVEQHELEALVSFL
Consensus [pKd Mean = 4.40]	-	723 (s=0)	19 (s=0)	MSLLNHFATELDELKQQGNFRQFTQNVQHGRFITIQNKTMLNLASNDYLGLAADINLRQEFLDSYPLERSYFSSSSSRLLTGNFDEYEQLENSLSQAFSGRAALLFNSGYHMNIGILPAVADSKTLILADKLVHASMIDGIRLSGAQYVRYRHNDLQHLEQLLQKYHDDDQIERIIVVTESIFSMDGDETDLTALVQLKKRFAKTMLYVDEAHSIGVRGQQGLGCAEQYNVIQEIDFLVGTLGKALAAVGGYIICDQIIKDYLINKMRPLIFSTAQPPIVMAWANFIFKKVLMAQSQREHLKNISQYLQQAVVQKGYVSPSTSHIIPVIVGESQATIDKAKQVQESGFYAMPVRPPTVPKNSSRLRISLTSMVEQHELEALVSFL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	46	OD1	10	1	2[O], 1[N], 7[C],
ASN	46	CG	12	1	8[C], 3[O], 1[N],
ASN	46	ND2	15	1	1[P], 10[C], 1[N], 3[O],
SER	108	OG	7	1	2[C], 4[O], 1[P],
TYR	110	CE1	4	1	2[O], 2[C],
TYR	110	CD1	11	1	5[C], 4[O], 1[N], 1[P],
TYR	110	CZ	1	1	1[O],
TYR	110	CD2	4	1	1[P], 2[O], 1[C],
TYR	110	CG	10	1	5[C], 4[O], 1[P],
TYR	110	CE2	1	1	1[O],
HIS	111	CE1	1	1	1[O],
HIS	111	CG	3	1	1[P], 2[O],
HIS	111	NE2	1	1	1[O],
HIS	111	CD2	1	1	1[O],
HIS	111	ND1	1	1	1[O],
MET	112	CG	3	1	3[O],
MET	112	SD	2	1	2[O],
MET	112	CE	9	1	1[P], 1[N], 4[O], 3[C],
ASN	113	OD1	7	1	1[O], 1[N], 5[C],
ASN	113	CG	10	1	7[C], 2[O], 1[N],
ASN	113	ND2	14	1	1[P], 8[C], 4[O], 1[N],
VAL	133	CG1	3	1	1[N], 2[C],
HIS	134	CG	21	1	13[C], 5[O], 2[N], 1[P],
HIS	134	NE2	23	1	1[P], 2[N], 6[O], 14[C],
HIS	134	ND1	20	1	1[P], 2[N], 5[O], 12[C],
HIS	134	CE1	22	1	13[C], 6[O], 2[N], 1[P],
HIS	134	CD2	22	1	14[C], 2[N], 5[O], 1[P],
SER	136	OG	15	1	2[N], 4[O], 8[C], 1[P],
MET	137	CG	5	1	4[C], 1[N],
MET	137	SD	2	1	1[N], 1[C],
GLU	180	OE1	9	1	2[N], 1[O], 6[C],
GLU	180	CG	6	1	4[C], 1[O], 1[N],
GLU	180	OE2	10	1	7[C], 2[N], 1[O],
GLU	180	CD	8	1	6[C], 1[O], 1[N],
SER	181	OG	1	1	1[C],
PHE	183	CG	1	1	1[C],
PHE	183	CE2	1	1	1[C],
PHE	183	CD2	1	1	1[C],
SER	184	OG	19	1	15[C], 2[O], 2[N],
MET	185	CE	17	1	12[C], 4[O], 1[N],
MET	185	SD	12	1	8[C], 3[O], 1[N],
MET	185	CG	8	1	5[C], 3[O],
ASP	210	OD1	12	1	2[N], 2[O], 8[C],
ASP	210	CG	11	1	8[C], 1[N], 2[O],
ASP	210	OD2	13	1	1[P], 8[C], 2[O], 2[N],
HIS	213	CE1	19	1	13[C], 4[O], 2[N],
HIS	213	CD2	16	1	2[N], 3[O], 11[C],
HIS	213	NE2	19	1	13[C], 2[N], 4[O],
HIS	213	ND1	14	1	2[O], 2[N], 10[C],
HIS	213	CG	11	1	8[C], 2[N], 1[O],
VAL	239	CG1	5	1	1[N], 1[O], 3[C],
THR	241	OG1	17	1	1[P], 2[N], 5[O], 9[C],
THR	241	CG2	18	1	1[P], 5[O], 2[N], 10[C],
LEU	242	CG	1	1	1[O],
LYS	244	CE	21	1	6[O], 2[N], 12[C], 1[P],
LYS	244	CG	18	1	1[P], 4[O], 2[N], 11[C],
LYS	244	CD	20	1	6[O], 2[N], 11[C], 1[P],
LYS	244	NZ	22	1	2[N], 6[O], 13[C], 1[P],
VAL	249	CG1	1	1	1[O],
VAL	249	CG2	4	1	3[O], 1[P],
ILE	325	CD1	2	1	1[O], 1[C],
MET	351	CE	8	1	6[C], 2[O],
MET	351	SD	8	1	6[C], 2[O],
MET	351	CG	3	1	2[C], 1[O],
PRO	352	CD	1	1	1[O],
PRO	352	CG	1	1	1[O],
VAL	353	CG2	8	1	2[O], 6[C],
VAL	353	CG1	8	1	2[O], 6[C],
ARG	354	CD	3	1	1[C], 2[O],
ARG	354	NE	4	1	2[C], 2[O],
ARG	354	CG	4	1	2[O], 2[C],
ARG	354	CZ	4	1	2[C], 2[O],
PRO	355	CD	1	1	1[O],
PRO	356	CG	2	1	1[O], 1[C],
PRO	356	CD	3	1	1[C], 2[O],
THR	357	CG2	11	1	8[C], 3[O],
THR	357	OG1	10	1	3[O], 7[C],
VAL	358	CG1	1	1	1[O],
VAL	358	CG2	1	1	1[O],
ARG	366	CD	6	1	6[C],
ARG	366	NE	9	1	1[N], 2[O], 6[C],
ARG	366	CZ	11	1	8[C], 1[N], 2[O],
Total = 82


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