Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: DGT_A_3(1HK8) / Model_5(1HK8/A) = [5.0]	Download	1866.99	18.68	MRMIALEEKITILPTLFVEKRDGRRVVFDVDKIDKALHTAADKVMDVTPLVEKRLNDLTERIITEIHSRFPQGIKIYEIQNIVEHELLEAKEYALAEEYITYRTQRDFERSKATDINFSIHKLLNKDQTVVNENANKDSDVFNTQRDLTAGIVGKSIGLQMLPKHVANAHQKGDIHYHDLDYSPYTPMTNCCLIDFKGMLENGFKIGNAEVESPKSIQTATAQISQIIANVASSQYGGCSADRIDEILAPYAEKNYQKHLKDAEEWVLPEKQEDYAWKKAQKDIYDAMQSLEYEINTLFTSNGQTPFTSLGFGLGTSRFEREIQKAILNIRIKGLGSEHRTAIFPKLIFTLKRGLNLEEGTPNYDIKQLALECATKRMYPDVLSYDKIVDLTGSFKVPMGCRSFLQGWKDENGVEVNSGRMNLGVVTVNLPRIALESEGDMNKFWEIFNERMNIAEDALVYRVERTKEATPANAPILYQYGAFGHRLGKEESVDQLFKNRRATVSLGYIGLYEVATVFFGNSWESNPDAKEFTLDIIHDMKRRVEEWSDQYGYHFSIYSTPSESLTDRFCRLDIDKFGSIPDITDKEYYTNSFHYDVRKNPTPFEKLDFEKVYPEAGASGGFIHYCEYPVLQQNPKALEAVWDYAYDRVGYLGTNTPIDRCYKCDFEGDFEPTERGFACPNCGNSDPKTVDVVKRTCGYLGNPQARPMVNGRHKEIAARVKHMNGSTIKIAGHQVTN
Complex: DCP_A_2(1H78) / Model_4(1H78/A) = [4.1]	Download	1846.50	16.19	MRMIALEEKITILPTLFVEKRDGRRVVFDVDKIDKALHTAADKVMDVTPLVEKRLNDLTERIITEIHSRFPQGIKIYEIQNIVEHELLEAKEYALAEEYITYRTQRDFERSKATDINFSIHKLLNKDQTVVNENANKDSDVFNTQRDLTAGIVGKSIGLQMLPKHVANAHQKGDIHYHDLDYSPYTPMTNCCLIDFKGMLENGFKIGNAEVESPKSIQTATAQISQIIANVASSQYGGCSADRIDEILAPYAEKNYQKHLKDAEEWVLPEKQEDYAWKKAQKDIYDAMQSLEYEINTLFTSNGQTPFTSLGFGLGTSRFEREIQKAILNIRIKGLGSEHRTAIFPKLIFTLKRGLNLEEGTPNYDIKQLALECATKRMYPDVLSYDKIVDLTGSFKVPMGCRSFLQGWKDENGVEVNSGRMNLGVVTVNLPRIALESEGDMNKFWEIFNERMNIAEDALVYRVERTKEATPANAPILYQYGAFGHRLGKEESVDQLFKNRRATVSLGYIGLYEVATVFFGNSWESNPDAKEFTLDIIHDMKRRVEEWSDQYGYHFSIYSTPSESLTDRFCRLDIDKFGSIPDITDKEYYTNSFHYDVRKNPTPFEKLDFEKVYPEAGASGGFIHYCEYPVLQQNPKALEAVWDYAYDRVGYLGTNTPIDRCYKCDFEGDFEPTERGFACPNCGNSDPKTVDVVKRTCGYLGNPQARPMVNGRHKEIAARVKHMNGSTIKIAGHQVTN
Complex: TTP_A_5(1H79) / Model_1(1H79/A) = [4.1]	Download	1623.96	22.08	MRMIALEEKITILPTLFVEKRDGRRVVFDVDKIDKALHTAADKVMDVTPLVEKRLNDLTERIITEIHSRFPQGIKIYEIQNIVEHELLEAKEYALAEEYITYRTQRDFERSKATDINFSIHKLLNKDQTVVNENANKDSDVFNTQRDLTAGIVGKSIGLQMLPKHVANAHQKGDIHYHDLDYSPYTPMTNCCLIDFKGMLENGFKIGNAEVESPKSIQTATAQISQIIANVASSQYGGCSADRIDEILAPYAEKNYQKHLKDAEEWVLPEKQEDYAWKKAQKDIYDAMQSLEYEINTLFTSNGQTPFTSLGFGLGTSRFEREIQKAILNIRIKGLGSEHRTAIFPKLIFTLKRGLNLEEGTPNYDIKQLALECATKRMYPDVLSYDKIVDLTGSFKVPMGCRSFLQGWKDENGVEVNSGRMNLGVVTVNLPRIALESEGDMNKFWEIFNERMNIAEDALVYRVERTKEATPANAPILYQYGAFGHRLGKEESVDQLFKNRRATVSLGYIGLYEVATVFFGNSWESNPDAKEFTLDIIHDMKRRVEEWSDQYGYHFSIYSTPSESLTDRFCRLDIDKFGSIPDITDKEYYTNSFHYDVRKNPTPFEKLDFEKVYPEAGASGGFIHYCEYPVLQQNPKALEAVWDYAYDRVGYLGTNTPIDRCYKCDFEGDFEPTERGFACPNCGNSDPKTVDVVKRTCGYLGNPQARPMVNGRHKEIAARVKHMNGSTIKIAGHQVTN
Consensus [pKd Mean = 4.40]	-	1779 (s=110)	18 (s=2)	MRMIALEEKITILPTLFVEKRDGRRVVFDVDKIDKALHTAADKVMDVTPLVEKRLNDLTERIITEIHSRFPQGIKIYEIQNIVEHELLEAKEYALAEEYITYRTQRDFERSKATDINFSIHKLLNKDQTVVNENANKDSDVFNTQRDLTAGIVGKSIGLQMLPKHVANAHQKGDIHYHDLDYSPYTPMTNCCLIDFKGMLENGFKIGNAEVESPKSIQTATAQISQIIANVASSQYGGCSADRIDEILAPYAEKNYQKHLKDAEEWVLPEKQEDYAWKKAQKDIYDAMQSLEYEINTLFTSNGQTPFTSLGFGLGTSRFEREIQKAILNIRIKGLGSEHRTAIFPKLIFTLKRGLNLEEGTPNYDIKQLALECATKRMYPDVLSYDKIVDLTGSFKVPMGCRSFLQGWKDENGVEVNSGRMNLGVVTVNLPRIALESEGDMNKFWEIFNERMNIAEDALVYRVERTKEATPANAPILYQYGAFGHRLGKEESVDQLFKNRRATVSLGYIGLYEVATVFFGNSWESNPDAKEFTLDIIHDMKRRVEEWSDQYGYHFSIYSTPSESLTDRFCRLDIDKFGSIPDITDKEYYTNSFHYDVRKNPTPFEKLDFEKVYPEAGASGGFIHYCEYPVLQQNPKALEAVWDYAYDRVGYLGTNTPIDRCYKCDFEGDFEPTERGFACPNCGNSDPKTVDVVKRTCGYLGNPQARPMVNGRHKEIAARVKHMNGSTIKIAGHQVTN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	147	OD2	5	3	3[C], 2[O],
ASP	147	CG	1	3	1[O],
LEU	148	CD2	10	3	4[C], 6[O],
LYS	155	CE	22	3	3[N], 13[C], 6[O],
LYS	155	NZ	29	3	5[N], 9[O], 15[C],
LYS	155	CD	5	3	1[C], 4[O],
LYS	155	CG	1	3	1[O],
HIS	170	CE1	20	3	3[P], 8[O], 9[C],
HIS	170	ND1	4	3	4[O],
HIS	170	CG	1	3	1[O],
HIS	170	NE2	12	3	1[P], 4[O], 7[C],
HIS	170	CD2	3	3	3[O],
HIS	176	NE2	73	3	24[C], 34[O], 6[N], 9[P],
HIS	176	ND1	48	3	12[C], 24[O], 6[P], 6[N],
HIS	176	CG	42	3	23[O], 12[C], 6[P], 1[N],
HIS	176	CE1	64	3	7[N], 7[P], 27[O], 23[C],
HIS	176	CD2	63	3	32[O], 17[C], 9[P], 5[N],
HIS	178	CG	46	3	9[P], 29[O], 8[C],
HIS	178	CE1	49	3	9[P], 30[O], 10[C],
HIS	178	ND1	56	3	34[O], 13[C], 9[P],
HIS	178	CD2	37	3	7[P], 4[C], 26[O],
HIS	178	NE2	40	3	9[P], 28[O], 3[C],
ASP	179	OD2	39	3	9[P], 24[O], 6[C],
ASP	179	CG	40	3	8[P], 6[C], 26[O],
ASP	179	OD1	45	3	8[P], 10[C], 27[O],
LEU	180	CD1	4	3	4[O],
LEU	180	CD2	2	3	2[O],
LEU	180	CG	10	3	1[C], 7[O], 2[P],
ASP	181	CG	40	3	2[N], 4[P], 15[C], 19[O],
ASP	181	OD1	40	3	2[N], 4[P], 19[O], 15[C],
ASP	181	OD2	40	3	19[O], 15[C], 2[N], 4[P],
TYR	182	CD1	17	3	6[C], 10[O], 1[P],
TYR	182	CE1	16	3	8[C], 8[O],
TYR	182	CG	6	3	2[O], 4[C],
TYR	182	CZ	8	3	2[O], 6[C],
ASN	190	ND2	1	3	1[O],
ASN	190	OD1	5	3	5[O],
TYR	236	CE2	1	3	1[O],
TYR	236	CZ	2	3	2[O],
TYR	236	CD2	1	3	1[O],
TYR	236	CE1	8	3	1[P], 5[O], 2[C],
TYR	236	CG	4	3	2[O], 2[C],
TYR	236	CD1	9	3	1[P], 6[O], 2[C],
GLN	304	CD	17	3	6[C], 8[O], 2[P], 1[N],
GLN	304	CG	11	3	5[C], 6[O],
GLN	304	NE2	13	3	6[C], 5[O], 1[P], 1[N],
GLN	304	OE1	21	3	1[N], 3[P], 11[O], 6[C],
THR	305	CG2	1	3	1[O],
THR	305	OG1	2	3	2[O],
PHE	307	CE2	12	3	2[P], 2[C], 8[O],
PHE	307	CE1	6	3	1[C], 5[O],
PHE	307	CG	1	3	1[O],
PHE	307	CD2	3	3	3[O],
PHE	307	CZ	14	3	7[O], 6[C], 1[P],
PHE	307	CD1	2	3	2[O],
CYS	401	SG	7	3	5[O], 2[P],
ARG	402	NE	2	3	2[O],
ARG	402	CD	1	3	1[O],
ARG	402	CZ	2	3	2[O],
VAL	425	CG2	10	3	2[P], 8[O],
VAL	425	CG1	11	3	9[O], 2[P],
THR	427	CG2	2	3	2[O],
THR	427	OG1	11	3	2[P], 9[O],
ILE	509	CD1	1	3	1[O],
TYR	558	CE1	2	3	2[O],
TYR	558	CD2	3	3	2[O], 1[P],
TYR	558	CZ	6	3	4[O], 2[P],
TYR	558	CG	2	3	2[O],
TYR	558	CE2	10	3	8[O], 2[P],
THR	560	CG2	28	3	8[P], 20[O],
THR	560	OG1	9	3	2[P], 7[O],
PRO	561	CD	17	3	4[P], 13[O],
PRO	561	CG	14	3	10[O], 4[P],
SER	562	OG	25	3	18[O], 2[C], 5[P],
GLU	563	OE1	17	3	4[P], 13[O],
GLU	563	OE2	6	3	1[P], 5[O],
GLU	563	CD	15	3	5[P], 10[O],
GLU	563	CG	29	3	3[C], 19[O], 6[P], 1[N],
SER	564	OG	83	3	8[P], 10[N], 36[O], 29[C],
LEU	565	CD1	51	3	7[P], 6[N], 25[O], 13[C],
LEU	565	CG	46	3	11[C], 26[O], 8[P], 1[N],
LEU	565	CD2	47	3	8[P], 1[N], 10[C], 28[O],
THR	566	CG2	3	3	3[O],
THR	566	OG1	4	3	4[O],
ASP	567	CG	16	3	3[O], 7[C], 6[N],
ASP	567	OD2	23	3	7[N], 6[O], 10[C],
ASP	567	OD1	8	3	3[N], 4[C], 1[O],
ARG	568	CD	54	3	20[C], 18[O], 6[P], 10[N],
ARG	568	NE	37	3	11[O], 17[C], 1[P], 8[N],
ARG	568	CG	41	3	10[N], 19[C], 12[O],
ARG	568	CZ	23	3	5[N], 6[O], 12[C],
PHE	569	CD1	1	3	1[C],
PHE	569	CZ	1	3	1[C],
PHE	569	CD2	1	3	1[C],
PHE	569	CG	1	3	1[C],
PHE	569	CE1	1	3	1[C],
PHE	569	CE2	1	3	1[C],
ARG	571	CD	11	3	2[O], 5[C], 4[N],
ARG	571	CG	7	3	2[C], 1[O], 4[N],
ARG	571	CZ	12	3	5[C], 2[O], 5[N],
ARG	571	NE	9	3	4[C], 1[O], 4[N],
LEU	572	CG	2	3	2[N],
LEU	572	CD1	4	3	3[N], 1[O],
LEU	572	CD2	1	3	1[N],
ASN	591	ND2	2	3	2[O],
ASN	591	OD1	3	3	2[O], 1[P],
TYR	699	CE2	8	3	2[P], 6[O],
TYR	699	CD2	3	3	3[O],
TYR	699	CE1	22	3	6[P], 16[O],
TYR	699	CZ	20	3	6[P], 14[O],
TYR	699	CG	3	3	3[O],
TYR	699	CD1	13	3	10[O], 3[P],
Total = 112


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