Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: GDP_D_4(2P8Y) / Model_31(2P8Y/T) = [4.9]	Download	799.54	-3.81	MAQAKKSVDIKNIRNFSIIAHIDHGKSTLADRFIQMCGGLQDREMQAQVLDSMELERERGITIKAASVTLYYTHPNGQEYQLNFIDTPGHVDFSYEVSRSLAACEGALLVVDAAQGVEAQSVANCYTAIEQGLEVLPILNKIDLPQAEPERVIHEIEEIIGIEATNAPTCSAKTGLGVEGVLETLVDVIPAPTGDREAPLQALIIDSWFDNYLGVVSLVRIKDGRIRKGDKMLVKSTGQTHIVTSVGVFNPKHTETGVLEAGEVGFVIAGIKDIFGAPVGDTITLSTTPEVASLPGFKKVKPQVYAGLFPIDASDFEPFREALQKLQINDSALFFEPESSDALGFGFRCGFLGMLHMEIVQERLEREYDLDLISSAPTVVYEAVTKKGDTIYIDSPSKMPDGSVVEDLREPIAECHILVPQEYLGNVMILCIERRGVQKDMKFLGNQVSITFEIPMAEVVMDFFDKLKSCSRGFASLDYNFIRFESSSLVKVDVLINGEKVDALAMICHRNDARHRGIALVDKMKDLIPRQMFDVAIQAAIGAQIIARSTVKAMRKNVLAKCYGGDVSRKKKLLAKQKEGKKRMKQVGSVEIPQEAFLAVLKVER
Complex: GNP_C_3(2P8W) / Model_38(2P8W/T) = [3.3]	Download	1089.59	-2.69	MAQAKKSVDIKNIRNFSIIAHIDHGKSTLADRFIQMCGGLQDREMQAQVLDSMELERERGITIKAASVTLYYTHPNGQEYQLNFIDTPGHVDFSYEVSRSLAACEGALLVVDAAQGVEAQSVANCYTAIEQGLEVLPILNKIDLPQAEPERVIHEIEEIIGIEATNAPTCSAKTGLGVEGVLETLVDVIPAPTGDREAPLQALIIDSWFDNYLGVVSLVRIKDGRIRKGDKMLVKSTGQTHIVTSVGVFNPKHTETGVLEAGEVGFVIAGIKDIFGAPVGDTITLSTTPEVASLPGFKKVKPQVYAGLFPIDASDFEPFREALQKLQINDSALFFEPESSDALGFGFRCGFLGMLHMEIVQERLEREYDLDLISSAPTVVYEAVTKKGDTIYIDSPSKMPDGSVVEDLREPIAECHILVPQEYLGNVMILCIERRGVQKDMKFLGNQVSITFEIPMAEVVMDFFDKLKSCSRGFASLDYNFIRFESSSLVKVDVLINGEKVDALAMICHRNDARHRGIALVDKMKDLIPRQMFDVAIQAAIGAQIIARSTVKAMRKNVLAKCYGGDVSRKKKLLAKQKEGKKRMKQVGSVEIPQEAFLAVLKVER
Consensus [pKd Mean = 4.10]	-	944 (s=145)	-3 (s=0)	MAQAKKSVDIKNIRNFSIIAHIDHGKSTLADRFIQMCGGLQDREMQAQVLDSMELERERGITIKAASVTLYYTHPNGQEYQLNFIDTPGHVDFSYEVSRSLAACEGALLVVDAAQGVEAQSVANCYTAIEQGLEVLPILNKIDLPQAEPERVIHEIEEIIGIEATNAPTCSAKTGLGVEGVLETLVDVIPAPTGDREAPLQALIIDSWFDNYLGVVSLVRIKDGRIRKGDKMLVKSTGQTHIVTSVGVFNPKHTETGVLEAGEVGFVIAGIKDIFGAPVGDTITLSTTPEVASLPGFKKVKPQVYAGLFPIDASDFEPFREALQKLQINDSALFFEPESSDALGFGFRCGFLGMLHMEIVQERLEREYDLDLISSAPTVVYEAVTKKGDTIYIDSPSKMPDGSVVEDLREPIAECHILVPQEYLGNVMILCIERRGVQKDMKFLGNQVSITFEIPMAEVVMDFFDKLKSCSRGFASLDYNFIRFESSSLVKVDVLINGEKVDALAMICHRNDARHRGIALVDKMKDLIPRQMFDVAIQAAIGAQIIARSTVKAMRKNVLAKCYGGDVSRKKKLLAKQKEGKKRMKQVGSVEIPQEAFLAVLKVER

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	18	CG2	2	2	2[O],
HIS	21	CG	6	2	5[O], 1[P],
HIS	21	CE1	3	2	1[P], 2[O],
HIS	21	NE2	1	2	1[O],
HIS	21	ND1	7	2	5[O], 1[N], 1[P],
HIS	21	CD2	1	2	1[O],
ILE	22	CD1	8	2	2[P], 1[N], 5[O],
ILE	22	CG1	12	2	8[O], 3[P], 1[N],
ILE	22	CG2	18	2	4[P], 1[N], 2[C], 11[O],
ASP	23	CG	31	2	1[N], 5[P], 18[O], 7[C],
ASP	23	OD2	24	2	4[C], 14[O], 1[N], 5[P],
ASP	23	OD1	36	2	2[N], 5[P], 21[O], 8[C],
HIS	24	CE1	3	2	3[O],
HIS	24	CD2	14	2	1[C], 9[O], 1[N], 3[P],
HIS	24	NE2	6	2	1[N], 2[P], 3[O],
HIS	24	ND1	6	2	3[O], 1[N], 2[P],
HIS	24	CG	12	2	8[O], 3[P], 1[N],
LYS	26	CE	9	2	7[O], 2[P],
LYS	26	CG	18	2	12[O], 1[N], 5[P],
LYS	26	CD	14	2	1[N], 4[P], 9[O],
LYS	26	NZ	5	2	1[P], 4[O],
SER	27	OG	23	2	1[N], 5[P], 16[O], 1[C],
THR	28	OG1	52	2	4[P], 9[N], 20[C], 19[O],
THR	28	CG2	52	2	8[N], 4[P], 21[O], 19[C],
LEU	29	CG	21	2	2[P], 3[N], 6[C], 10[O],
LEU	29	CD2	13	2	6[C], 4[O], 3[N],
LEU	29	CD1	10	2	5[O], 3[C], 2[N],
ASP	31	CG	2	2	2[O],
ASP	31	OD2	6	2	2[P], 4[O],
ASP	31	OD1	1	2	1[O],
ARG	32	CZ	24	2	8[N], 12[C], 4[O],
ARG	32	CD	8	2	4[C], 2[O], 2[N],
ARG	32	CG	4	2	1[O], 2[C], 1[N],
ARG	32	NE	17	2	6[N], 8[C], 3[O],
VAL	110	CG1	9	2	1[N], 2[P], 6[O],
VAL	110	CG2	4	2	4[O],
ASP	112	CG	2	2	1[C], 1[N],
ASP	112	OD1	15	2	4[O], 6[C], 5[N],
GLN	115	OE1	1	2	1[O],
GLU	118	OE1	1	2	1[O],
GLN	120	NE2	1	2	1[O],
GLN	120	CG	1	2	1[O],
GLN	120	CD	2	2	1[P], 1[O],
GLN	120	OE1	5	2	1[P], 4[O],
ASN	140	OD1	28	2	10[N], 11[C], 7[O],
ASN	140	ND2	47	2	19[C], 14[O], 10[N], 4[P],
ASN	140	CG	33	2	9[N], 2[P], 13[C], 9[O],
LYS	141	CE	55	2	11[N], 5[P], 19[O], 20[C],
LYS	141	CG	41	2	19[C], 11[O], 1[P], 10[N],
LYS	141	NZ	56	2	20[O], 20[C], 5[P], 11[N],
LYS	141	CD	50	2	20[C], 16[O], 11[N], 3[P],
ILE	142	CG1	3	2	1[C], 2[O],
ILE	142	CD1	1	2	1[O],
ASP	143	CG	26	2	10[N], 4[O], 12[C],
ASP	143	OD1	26	2	10[N], 12[C], 4[O],
ASP	143	OD2	28	2	10[N], 14[C], 4[O],
Total = 56


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