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: 128_A_2(2PMK) / Model_58(2PMK/A) = [7.4]	Download	1524.15	9.38	MKVKKLSLQTLRRFIPYLTAYAKDIWLAVILGIINGIATVVMTLQIGQSIDQMIGEGQVRFNRLFHLLILFGGIVLINVVSQWLIQVLSNRLAYLSVAKLRKDAFAHLNRLPLRYYDQNSHGNIVSRFTNDMDNISIAISAAFNQLFSGVAIIILSFIFMMRLSPLLTLVVLCSTPIIFLVSWIVARASQTNFDRQQRIIGDISGFVTERIGNQKIVKAFQQEEASQQQFELLNADLYEKGQRAQFSSSLTNPSSRFVDHLAYLSIGLVGGLLALKSGSSITVGVISSFTIYSSQFSKPFIELSGITTQLQTAFSGLERAFDLIDQPEEKPDLPDAYALEPKNIKGKVSFDHVSFSYDPKQRLIEDFNFTAYPGQTIAIVGKTGAGKSTLVNLLMRFYDTTKGTITVDDHDIRSIQRDTLRKSFGMVLQDTWLFDSTLRENLRFGNPEASDAEINDALKASYMYEFVERLPEKLDTKIGGQGLKISDGQRQLLTIARTMISNPPMLILDEATSSVDTLTEKKIQQAFLAMMEGKTSFVIAHRLSTIKNADQILVMDQGAIVEMGTHDELLQKDGYYRRLYQAQFTAQ
Complex: ATP_F_6(2FGK) / Model_62(2FGK/B) = [6.9]	Download	1056.74	10.05	MKVKKLSLQTLRRFIPYLTAYAKDIWLAVILGIINGIATVVMTLQIGQSIDQMIGEGQVRFNRLFHLLILFGGIVLINVVSQWLIQVLSNRLAYLSVAKLRKDAFAHLNRLPLRYYDQNSHGNIVSRFTNDMDNISIAISAAFNQLFSGVAIIILSFIFMMRLSPLLTLVVLCSTPIIFLVSWIVARASQTNFDRQQRIIGDISGFVTERIGNQKIVKAFQQEEASQQQFELLNADLYEKGQRAQFSSSLTNPSSRFVDHLAYLSIGLVGGLLALKSGSSITVGVISSFTIYSSQFSKPFIELSGITTQLQTAFSGLERAFDLIDQPEEKPDLPDAYALEPKNIKGKVSFDHVSFSYDPKQRLIEDFNFTAYPGQTIAIVGKTGAGKSTLVNLLMRFYDTTKGTITVDDHDIRSIQRDTLRKSFGMVLQDTWLFDSTLRENLRFGNPEASDAEINDALKASYMYEFVERLPEKLDTKIGGQGLKISDGQRQLLTIARTMISNPPMLILDEATSSVDTLTEKKIQQAFLAMMEGKTSFVIAHRLSTIKNADQILVMDQGAIVEMGTHDELLQKDGYYRRLYQAQFTAQ
Consensus [pKd Mean = 7.15]	-	1290 (s=233)	9 (s=0)	MKVKKLSLQTLRRFIPYLTAYAKDIWLAVILGIINGIATVVMTLQIGQSIDQMIGEGQVRFNRLFHLLILFGGIVLINVVSQWLIQVLSNRLAYLSVAKLRKDAFAHLNRLPLRYYDQNSHGNIVSRFTNDMDNISIAISAAFNQLFSGVAIIILSFIFMMRLSPLLTLVVLCSTPIIFLVSWIVARASQTNFDRQQRIIGDISGFVTERIGNQKIVKAFQQEEASQQQFELLNADLYEKGQRAQFSSSLTNPSSRFVDHLAYLSIGLVGGLLALKSGSSITVGVISSFTIYSSQFSKPFIELSGITTQLQTAFSGLERAFDLIDQPEEKPDLPDAYALEPKNIKGKVSFDHVSFSYDPKQRLIEDFNFTAYPGQTIAIVGKTGAGKSTLVNLLMRFYDTTKGTITVDDHDIRSIQRDTLRKSFGMVLQDTWLFDSTLRENLRFGNPEASDAEINDALKASYMYEFVERLPEKLDTKIGGQGLKISDGQRQLLTIARTMISNPPMLILDEATSSVDTLTEKKIQQAFLAMMEGKTSFVIAHRLSTIKNADQILVMDQGAIVEMGTHDELLQKDGYYRRLYQAQFTAQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	355	CZ	15	2	8[C], 7[N],
PHE	355	CE2	26	2	10[N], 14[C], 2[O],
PHE	355	CD2	7	2	2[O], 2[N], 3[C],
TYR	357	CE1	48	2	22[C], 2[P], 11[N], 13[O],
TYR	357	CG	40	2	9[O], 20[C], 11[N],
TYR	357	CD2	39	2	19[C], 1[P], 10[N], 9[O],
TYR	357	CZ	48	2	11[N], 20[C], 2[P], 15[O],
TYR	357	CD1	42	2	9[O], 21[C], 1[P], 11[N],
TYR	357	CE2	44	2	12[O], 10[N], 2[P], 20[C],
ASP	358	CG	11	2	5[N], 6[C],
ASP	358	OD1	9	2	4[C], 5[N],
ASP	358	OD2	14	2	6[N], 8[C],
GLN	361	NE2	5	2	1[O], 2[C], 2[N],
GLN	361	CD	10	2	3[C], 5[N], 2[O],
GLN	361	OE1	15	2	7[C], 5[N], 3[O],
GLN	361	CG	11	2	5[N], 4[C], 2[O],
ARG	362	NE	14	2	6[O], 6[C], 2[N],
ARG	362	CD	18	2	9[C], 2[N], 7[O],
ARG	362	CZ	16	2	8[C], 2[N], 6[O],
ARG	362	CG	10	2	2[N], 4[C], 4[O],
ILE	364	CG2	48	2	18[O], 19[C], 4[P], 7[N],
ILE	364	CG1	46	2	9[N], 23[C], 2[P], 12[O],
ILE	364	CD1	49	2	13[O], 9[N], 25[C], 2[P],
ILE	379	CG2	4	2	3[O], 1[P],
THR	383	OG1	17	2	1[N], 3[P], 13[O],
THR	383	CG2	34	2	9[C], 5[P], 1[N], 19[O],
LYS	387	CG	23	2	2[C], 5[P], 16[O],
LYS	387	CE	20	2	5[P], 15[O],
LYS	387	CD	19	2	14[O], 5[P],
LYS	387	NZ	24	2	17[O], 5[P], 2[C],
SER	388	OG	43	2	4[N], 14[C], 5[P], 20[O],
THR	389	CG2	33	2	15[C], 2[P], 5[N], 11[O],
THR	389	OG1	55	2	10[N], 20[C], 4[P], 21[O],
VAL	391	CG2	1	2	1[O],
ASN	392	ND2	31	2	2[P], 10[C], 7[N], 12[O],
ASN	392	CG	15	2	5[O], 4[C], 2[P], 4[N],
ASN	392	OD1	7	2	2[N], 1[P], 4[O],
TYR	398	CE2	17	2	9[N], 8[C],
TYR	398	CE1	16	2	9[C], 7[N],
TYR	398	CZ	19	2	10[C], 9[N],
TYR	398	CD2	8	2	3[C], 5[N],
TYR	398	CG	7	2	3[C], 4[N],
TYR	398	CD1	11	2	6[N], 5[C],
GLN	429	NE2	6	2	1[P], 5[O],
GLN	429	CD	7	2	1[P], 6[O],
GLN	429	OE1	11	2	3[P], 8[O],
GLN	429	CG	4	2	1[P], 3[O],
ASP	509	OD2	7	2	4[O], 3[P],
ASP	509	OD1	7	2	2[P], 5[O],
ASP	509	CG	3	2	1[P], 2[O],
GLU	510	OE1	14	2	3[P], 11[O],
GLU	510	CD	14	2	11[O], 3[P],
GLU	510	OE2	15	2	12[O], 3[P],
GLU	510	CG	10	2	8[O], 2[P],
ILE	539	CG2	15	2	4[P], 11[O],
ILE	539	CG1	7	2	2[P], 5[O],
ILE	539	CD1	14	2	4[P], 10[O],
HIS	541	CG	6	2	1[P], 5[O],
HIS	541	NE2	9	2	2[P], 7[O],
HIS	541	CD2	8	2	6[O], 2[P],
HIS	541	ND1	8	2	6[O], 2[P],
HIS	541	CE1	9	2	2[P], 7[O],
MET	555	CG	2	2	2[O],
MET	555	SD	8	2	6[O], 2[P],
MET	555	CE	6	2	5[O], 1[P],
Total = 65


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