Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: SKM_C_3(1ZUI) / Model_46(1ZUI/A) = [5.1]	Download	333.44	11.25	MASILLIGFMGAGKTTIGKGLAQCLQKEYVDLDTKIEEHIQLSIAEYFHYYGEKSFRKVESDILRKLSNEDKIIATGGGIVQSAENRRFLKTQPIVLYLEAEADCLVDRIQQDETSIRPLALGKTREEIKALLAQRLSWYEESATHRINTTNQTPEKIIDTIIERIKSI
Complex: K2Q_B_7(4BQS) / Model_23(4BQS/B) = [4.7]	Download	493.89	13.36	MASILLIGFMGAGKTTIGKGLAQCLQKEYVDLDTKIEEHIQLSIAEYFHYYGEKSFRKVESDILRKLSNEDKIIATGGGIVQSAENRRFLKTQPIVLYLEAEADCLVDRIQQDETSIRPLALGKTREEIKALLAQRLSWYEESATHRINTTNQTPEKIIDTIIERIKSI
Complex: S3P_A_2(2IYZ) / Model_10(2IYZ/A) = [3.9]	Download	616.69	14.92	MASILLIGFMGAGKTTIGKGLAQCLQKEYVDLDTKIEEHIQLSIAEYFHYYGEKSFRKVESDILRKLSNEDKIIATGGGIVQSAENRRFLKTQPIVLYLEAEADCLVDRIQQDETSIRPLALGKTREEIKALLAQRLSWYEESATHRINTTNQTPEKIIDTIIERIKSI
Complex: DHK_A_6(1WE2) / Model_14(1WE2/A) = [3.7]	Download	347.10	19.50	MASILLIGFMGAGKTTIGKGLAQCLQKEYVDLDTKIEEHIQLSIAEYFHYYGEKSFRKVESDILRKLSNEDKIIATGGGIVQSAENRRFLKTQPIVLYLEAEADCLVDRIQQDETSIRPLALGKTREEIKALLAQRLSWYEESATHRINTTNQTPEKIIDTIIERIKSI
Consensus [pKd Mean = 4.35]	-	447 (s=116)	14 (s=3)	MASILLIGFMGAGKTTIGKGLAQCLQKEYVDLDTKIEEHIQLSIAEYFHYYGEKSFRKVESDILRKLSNEDKIIATGGGIVQSAENRRFLKTQPIVLYLEAEADCLVDRIQQDETSIRPLALGKTREEIKALLAQRLSWYEESATHRINTTNQTPEKIIDTIIERIKSI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	9	CZ	17	4	9[O], 8[C],
PHE	9	CE2	13	4	7[O], 6[C],
PHE	9	CG	17	4	1[P], 8[O], 8[C],
PHE	9	CD1	19	4	9[O], 9[C], 1[P],
PHE	9	CE1	17	4	9[C], 8[O],
PHE	9	CD2	13	4	1[P], 7[O], 5[C],
MET	10	CG	54	4	1[P], 23[O], 30[C],
MET	10	SD	54	4	1[P], 23[O], 30[C],
MET	10	CE	49	4	28[C], 20[O], 1[P],
LYS	14	CG	7	4	6[O], 1[P],
LYS	14	CD	14	4	1[P], 7[O], 6[C],
LYS	14	CE	32	4	1[P], 18[C], 13[O],
LYS	14	NZ	36	4	1[P], 21[C], 14[O],
THR	15	OG1	6	4	1[P], 5[O],
THR	15	CG2	1	4	1[O],
ASP	31	OD2	15	4	9[O], 5[C], 1[P],
ASP	31	OD1	18	4	10[O], 7[C], 1[P],
ASP	31	CG	10	4	9[O], 1[P],
LEU	32	CD1	1	4	1[O],
LEU	32	CD2	1	4	1[O],
LEU	32	CG	1	4	1[O],
ASP	33	CG	47	4	16[O], 30[C], 1[P],
ASP	33	OD2	54	4	23[O], 30[C], 1[P],
ASP	33	OD1	53	4	30[C], 22[O], 1[P],
ILE	36	CG1	4	4	4[O],
ILE	36	CD1	14	4	7[C], 7[O],
ILE	36	CG2	3	4	3[O],
GLU	37	OE2	2	4	1[C], 1[O],
GLU	37	CD	1	4	1[O],
ILE	44	CD1	33	4	12[O], 21[C],
ILE	44	CG1	37	4	25[C], 12[O],
ILE	44	CG2	46	4	16[O], 30[C],
TYR	47	CD2	1	4	1[O],
PHE	48	CG	27	4	16[C], 11[O],
PHE	48	CE2	48	4	18[O], 30[C],
PHE	48	CZ	48	4	18[O], 30[C],
PHE	48	CD1	33	4	22[C], 11[O],
PHE	48	CE1	44	4	27[C], 17[O],
PHE	48	CD2	38	4	26[C], 12[O],
GLU	53	OE1	18	4	7[O], 11[C],
GLU	53	CD	20	4	13[C], 7[O],
GLU	53	CG	20	4	5[O], 15[C],
GLU	53	OE2	23	4	8[O], 15[C],
PHE	56	CZ	47	4	30[C], 17[O],
PHE	56	CG	33	4	20[C], 13[O],
PHE	56	CD2	39	4	26[C], 13[O],
PHE	56	CD1	31	4	11[O], 20[C],
PHE	56	CE1	43	4	16[O], 27[C],
PHE	56	CE2	47	4	18[O], 29[C],
ARG	57	CZ	48	4	28[C], 20[O],
ARG	57	CG	6	4	2[C], 4[O],
ARG	57	NE	40	4	25[C], 15[O],
ARG	57	CD	26	4	17[C], 9[O],
GLU	60	OE2	52	4	29[C], 22[O], 1[P],
GLU	60	OE1	41	4	13[O], 28[C],
GLU	60	CG	21	4	6[O], 15[C],
GLU	60	CD	42	4	28[C], 14[O],
THR	76	CG2	1	4	1[O],
THR	76	OG1	4	4	4[O],
ILE	80	CG1	22	4	8[O], 14[C],
ILE	80	CD1	13	4	5[O], 8[C],
ILE	80	CG2	1	4	1[O],
VAL	81	CG2	5	4	4[O], 1[C],
GLN	82	CG	9	4	3[C], 6[O],
GLN	82	NE2	13	4	6[O], 7[C],
GLN	82	CD	15	4	7[O], 8[C],
GLN	82	OE1	20	4	8[O], 12[C],
ILE	110	CG2	3	4	1[C], 2[O],
SER	116	OG	15	4	9[C], 6[O],
ILE	117	CG2	19	4	7[O], 12[C],
ILE	117	CG1	10	4	3[O], 7[C],
ILE	117	CD1	13	4	8[C], 5[O],
ARG	118	CD	36	4	13[O], 22[C], 1[P],
ARG	118	NE	25	4	1[P], 8[O], 16[C],
ARG	118	CG	44	4	1[P], 14[O], 29[C],
ARG	118	CZ	24	4	1[P], 10[O], 13[C],
PRO	119	CD	42	4	17[O], 25[C],
PRO	119	CG	33	4	10[O], 23[C],
LEU	120	CD2	26	4	10[O], 16[C],
LEU	120	CD1	37	4	15[O], 22[C],
LEU	120	CG	35	4	12[O], 23[C],
LEU	132	CG	17	4	9[C], 8[O],
LEU	132	CD1	27	4	18[C], 9[O],
LEU	132	CD2	18	4	8[O], 10[C],
ARG	136	NE	26	4	18[C], 8[O],
ARG	136	CG	13	4	8[O], 5[C],
ARG	136	CD	17	4	8[O], 9[C],
ARG	136	CZ	35	4	24[C], 11[O],
TYR	140	CE2	4	4	1[C], 3[O],
TYR	140	CE1	5	4	5[O],
TYR	140	CZ	12	4	6[C], 6[O],
Total = 91


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