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: GLN_A_2(4KQP) / Model_2(4KQP/A) = [5.8]	Download	4965.35	16.26	MKKKFLAFLLILFPIFSLGIAKAETIKIVSDTAYAPFEFKDSDQTYKGIDVDIINKVAEIKGWNIQMSYPGFDAAVNAVQAGQADAIMAGMTKTKEREKVFTMSDTYYDTKVVIATTKSHKISKYDQLTGKTVGVKNGTAAQRFLETIKDKYGFTIKTFDTGDLMNNSLSAGAIDAMMDDKPVIEYAINQGQDLHIEMDGEAVGSFAFGVKKGSKYEHLVTEFNQALSEMKKDGSLDKIIKKWTASSSSAVPTTTTLAGLKAIPVKAKYIIASDSSFAPFVFQNSSNQYTGIDMELIKAIAKDQGFEIEITNPGFDAAISAVQAGQADGIIAGMSVTDARKATFDFSESYYTANTILGVKESSNIASYEDLKGKTVGVKNGTASQTFLTENQSKYGYKIKTFADGSSMDDSLNTGAIDAVMDDEPVLKYSISQGQKLKTPISGTPIGETAFAVKKGANPELIEMFNNGLANLKANGEFQKILDKYLASESSTASTSTVDETTLWGLLQNNYKQLLSGLGITLALALISFAIAIVIGIIFGMFSVSPYKSLRVISEIFVDVIRGIPLMILAAFIFWGIPNFIESITGQQSPINDFVAGTIALSLNAAAYIAEIVRGGIQAVPVGQMEASRSLGISYGKTMRKIILPQVTKLMLPNFVNQFVIALKDTTIVSAIGLVELFQTGKIIIARNYQSFKMYAILAIFYLVIITLLTRLAKRLEKRIR
Consensus [pKd Mean = 5.80]	-	4965 (s=0)	16 (s=0)	MKKKFLAFLLILFPIFSLGIAKAETIKIVSDTAYAPFEFKDSDQTYKGIDVDIINKVAEIKGWNIQMSYPGFDAAVNAVQAGQADAIMAGMTKTKEREKVFTMSDTYYDTKVVIATTKSHKISKYDQLTGKTVGVKNGTAAQRFLETIKDKYGFTIKTFDTGDLMNNSLSAGAIDAMMDDKPVIEYAINQGQDLHIEMDGEAVGSFAFGVKKGSKYEHLVTEFNQALSEMKKDGSLDKIIKKWTASSSSAVPTTTTLAGLKAIPVKAKYIIASDSSFAPFVFQNSSNQYTGIDMELIKAIAKDQGFEIEITNPGFDAAISAVQAGQADGIIAGMSVTDARKATFDFSESYYTANTILGVKESSNIASYEDLKGKTVGVKNGTASQTFLTENQSKYGYKIKTFADGSSMDDSLNTGAIDAVMDDEPVLKYSISQGQKLKTPISGTPIGETAFAVKKGANPELIEMFNNGLANLKANGEFQKILDKYLASESSTASTSTVDETTLWGLLQNNYKQLLSGLGITLALALISFAIAIVIGIIFGMFSVSPYKSLRVISEIFVDVIRGIPLMILAAFIFWGIPNFIESITGQQSPINDFVAGTIALSLNAAAYIAEIVRGGIQAVPVGQMEASRSLGISYGKTMRKIILPQVTKLMLPNFVNQFVIALKDTTIVSAIGLVELFQTGKIIIARNYQSFKMYAILAIFYLVIITLLTRLAKRLEKRIR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	273	OG	1	1	1[N],
ASP	274	CG	5	1	1[O], 3[C], 1[N],
ASP	274	OD1	4	1	1[N], 2[C], 1[O],
ASP	274	OD2	7	1	1[N], 5[C], 1[O],
PHE	277	CG	8	1	5[C], 1[O], 2[N],
PHE	277	CE2	10	1	2[N], 3[O], 5[C],
PHE	277	CD2	9	1	2[N], 5[C], 2[O],
PHE	277	CE1	10	1	2[N], 3[O], 5[C],
PHE	277	CZ	10	1	5[C], 3[O], 2[N],
PHE	277	CD1	8	1	2[N], 1[O], 5[C],
PHE	280	CE2	1	1	1[N],
PHE	280	CD2	4	1	2[C], 2[N],
PHE	280	CG	1	1	1[N],
VAL	281	CG1	2	1	1[N], 1[C],
ASP	293	OD2	1	1	1[N],
PHE	315	CE2	10	1	2[N], 3[O], 5[C],
PHE	315	CE1	10	1	5[C], 3[O], 2[N],
PHE	315	CZ	10	1	2[N], 3[O], 5[C],
PHE	315	CD1	10	1	5[C], 3[O], 2[N],
PHE	315	CD2	10	1	5[C], 3[O], 2[N],
PHE	315	CG	10	1	2[N], 3[O], 5[C],
ILE	319	CG1	3	1	1[C], 2[O],
ILE	319	CD1	4	1	2[C], 2[O],
ILE	330	CD1	1	1	1[O],
MET	334	SD	4	1	2[O], 2[C],
MET	334	CE	3	1	1[C], 2[O],
MET	334	CG	9	1	5[C], 2[O], 2[N],
SER	335	OG	10	1	2[N], 3[O], 5[C],
THR	337	OG1	1	1	1[O],
THR	337	CG2	4	1	1[N], 2[O], 1[C],
ARG	340	CD	4	1	2[C], 2[O],
ARG	340	CZ	8	1	5[C], 2[O], 1[N],
ARG	340	CG	3	1	1[C], 2[O],
ARG	340	NE	7	1	4[C], 2[O], 1[N],
PHE	346	CZ	1	1	1[O],
PHE	346	CE2	1	1	1[O],
LYS	379	CD	6	1	1[O], 4[C], 1[N],
LYS	379	NZ	9	1	2[N], 2[O], 5[C],
LYS	379	CG	5	1	3[C], 1[O], 1[N],
LYS	379	CE	7	1	4[C], 2[O], 1[N],
THR	382	CG2	10	1	5[C], 3[O], 2[N],
THR	382	OG1	10	1	2[N], 3[O], 5[C],
SER	384	OG	8	1	1[N], 2[O], 5[C],
THR	386	OG1	2	1	1[O], 1[C],
MET	408	CE	1	1	1[O],
ASP	422	OD1	9	1	5[C], 2[O], 2[N],
ASP	422	OD2	5	1	1[O], 3[C], 1[N],
ASP	422	CG	7	1	4[C], 1[O], 2[N],
ASP	423	OD1	10	1	2[N], 3[O], 5[C],
ASP	423	OD2	10	1	5[C], 3[O], 2[N],
ASP	423	CG	10	1	5[C], 3[O], 2[N],
PRO	425	CG	1	1	1[N],
VAL	426	CG2	7	1	4[C], 1[O], 2[N],
VAL	426	CG1	3	1	1[N], 1[C], 1[O],
ILE	446	CG2	6	1	1[N], 2[O], 3[C],
ILE	446	CD1	3	1	1[N], 2[C],
ILE	446	CG1	2	1	1[C], 1[N],
THR	449	CG2	6	1	4[C], 1[O], 1[N],
THR	449	OG1	1	1	1[N],
Total = 59


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