Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: K2Q_A_5(4BQS) / Model_29(4BQS/A) = [4.4]	Download	362.93	16.86	MAKVLLGFMGAGKSTIARGLDPNYLDMDALIEKRLGMSIANFFAEKGEAAFRQVESEVLADLLQTDQVVSTGGGVVISQRNRDLLKTNTDNIYLKADFETLYLRIVADKDNQRPLFLNNSKEELVAIFQERQAWYEEVASRVLDVTKLSPEEIIEELR
Complex: SKM_A_2(4Y0A) / Model_60(4Y0A/A) = [4.3]	Download	320.83	18.15	MAKVLLGFMGAGKSTIARGLDPNYLDMDALIEKRLGMSIANFFAEKGEAAFRQVESEVLADLLQTDQVVSTGGGVVISQRNRDLLKTNTDNIYLKADFETLYLRIVADKDNQRPLFLNNSKEELVAIFQERQAWYEEVASRVLDVTKLSPEEIIEELR
Complex: S3P_A_2(2IYZ) / Model_36(2IYZ/A) = [4.2]	Download	644.92	15.17	MAKVLLGFMGAGKSTIARGLDPNYLDMDALIEKRLGMSIANFFAEKGEAAFRQVESEVLADLLQTDQVVSTGGGVVISQRNRDLLKTNTDNIYLKADFETLYLRIVADKDNQRPLFLNNSKEELVAIFQERQAWYEEVASRVLDVTKLSPEEIIEELR
Complex: DHK_A_6(1WE2) / Model_16(1WE2/A) = [3.1]	Download	347.93	19.95	MAKVLLGFMGAGKSTIARGLDPNYLDMDALIEKRLGMSIANFFAEKGEAAFRQVESEVLADLLQTDQVVSTGGGVVISQRNRDLLKTNTDNIYLKADFETLYLRIVADKDNQRPLFLNNSKEELVAIFQERQAWYEEVASRVLDVTKLSPEEIIEELR
Consensus [pKd Mean = 4.00]	-	419 (s=131)	17 (s=1)	MAKVLLGFMGAGKSTIARGLDPNYLDMDALIEKRLGMSIANFFAEKGEAAFRQVESEVLADLLQTDQVVSTGGGVVISQRNRDLLKTNTDNIYLKADFETLYLRIVADKDNQRPLFLNNSKEELVAIFQERQAWYEEVASRVLDVTKLSPEEIIEELR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	8	CD2	16	4	9[O], 7[C],
PHE	8	CG	8	4	3[C], 5[O],
PHE	8	CZ	3	4	3[O],
PHE	8	CD1	3	4	3[O],
PHE	8	CE2	11	4	7[O], 4[C],
MET	9	SD	54	4	30[C], 23[O], 1[P],
MET	9	CG	54	4	30[C], 1[P], 23[O],
MET	9	CE	52	4	30[C], 21[O], 1[P],
LYS	13	CG	7	4	6[O], 1[P],
LYS	13	NZ	37	4	22[C], 1[P], 14[O],
LYS	13	CD	12	4	7[O], 1[P], 4[C],
LYS	13	CE	35	4	15[O], 1[P], 19[C],
SER	14	OG	1	4	1[O],
ASP	26	CG	11	4	1[P], 10[O],
ASP	26	OD1	21	4	1[P], 11[O], 9[C],
ASP	26	OD2	14	4	1[P], 9[O], 4[C],
MET	27	CE	3	4	2[O], 1[C],
MET	27	CG	1	4	1[O],
MET	27	SD	1	4	1[O],
ASP	28	CG	47	4	1[P], 16[O], 30[C],
ASP	28	OD2	54	4	23[O], 1[P], 30[C],
ASP	28	OD1	53	4	30[C], 22[O], 1[P],
ILE	31	CG1	5	4	5[O],
ILE	31	CG2	4	4	4[O],
ILE	31	CD1	16	4	7[O], 9[C],
GLU	32	OE2	2	4	1[O], 1[C],
GLU	32	OE1	2	4	1[O], 1[C],
GLU	32	CD	1	4	1[O],
ILE	39	CG1	35	4	23[C], 12[O],
ILE	39	CG2	45	4	15[O], 30[C],
ILE	39	CD1	35	4	12[O], 23[C],
PHE	42	CD2	1	4	1[O],
PHE	43	CE2	45	4	17[O], 28[C],
PHE	43	CZ	48	4	30[C], 18[O],
PHE	43	CD1	38	4	12[O], 26[C],
PHE	43	CE1	48	4	18[O], 30[C],
PHE	43	CG	25	4	10[O], 15[C],
PHE	43	CD2	32	4	10[O], 22[C],
GLU	48	CD	22	4	14[C], 8[O],
GLU	48	OE1	17	4	6[O], 11[C],
GLU	48	OE2	28	4	18[C], 10[O],
GLU	48	CG	19	4	5[O], 14[C],
PHE	51	CD1	28	4	9[O], 19[C],
PHE	51	CE1	42	4	15[O], 27[C],
PHE	51	CD2	44	4	28[C], 16[O],
PHE	51	CZ	47	4	30[C], 17[O],
PHE	51	CE2	50	4	30[C], 20[O],
PHE	51	CG	33	4	13[O], 20[C],
ARG	52	CD	26	4	9[O], 17[C],
ARG	52	NE	40	4	15[O], 25[C],
ARG	52	CZ	48	4	20[O], 28[C],
ARG	52	CG	6	4	2[C], 4[O],
GLU	55	OE1	41	4	13[O], 28[C],
GLU	55	CG	20	4	14[C], 6[O],
GLU	55	OE2	52	4	1[P], 22[O], 29[C],
GLU	55	CD	41	4	28[C], 13[O],
SER	70	OG	3	4	1[P], 2[O],
THR	71	OG1	5	4	5[O],
VAL	75	CG1	1	4	1[O],
VAL	75	CG2	30	4	20[C], 10[O],
VAL	76	CG2	3	4	1[C], 2[O],
ILE	77	CD1	18	4	10[C], 8[O],
ILE	77	CG1	8	4	3[C], 5[O],
ILE	77	CG2	9	4	6[O], 3[C],
ILE	105	CG2	2	4	2[O],
ASN	111	ND2	2	4	1[C], 1[O],
ASN	111	CG	1	4	1[C],
GLN	112	CD	2	4	1[C], 1[O],
GLN	112	CG	5	4	2[C], 3[O],
GLN	112	NE2	1	4	1[O],
GLN	112	OE1	6	4	3[O], 3[C],
ARG	113	CG	40	4	28[C], 1[P], 11[O],
ARG	113	CD	35	4	1[P], 12[O], 22[C],
ARG	113	NE	20	4	1[P], 6[O], 13[C],
ARG	113	CZ	21	4	9[O], 1[P], 11[C],
PRO	114	CG	41	4	29[C], 12[O],
PRO	114	CD	51	4	30[C], 21[O],
LEU	115	CG	45	4	30[C], 15[O],
LEU	115	CD1	47	4	18[O], 29[C],
LEU	115	CD2	34	4	22[C], 12[O],
PHE	116	CD1	42	4	26[C], 15[O], 1[P],
PHE	116	CG	30	4	11[O], 19[C],
PHE	116	CE1	46	4	28[C], 1[P], 17[O],
PHE	116	CZ	40	4	24[C], 1[P], 15[O],
PHE	116	CD2	21	4	9[O], 12[C],
PHE	116	CE2	23	4	14[C], 9[O],
GLU	123	OE2	1	4	1[O],
LEU	124	CD2	1	4	1[O],
LEU	124	CD1	1	4	1[O],
ILE	127	CG2	20	4	12[C], 8[O],
ILE	127	CD1	18	4	8[O], 10[C],
ILE	127	CG1	15	4	8[O], 7[C],
ARG	131	CG	13	4	5[C], 8[O],
ARG	131	CD	18	4	10[C], 8[O],
ARG	131	NE	26	4	18[C], 8[O],
ARG	131	CZ	35	4	11[O], 24[C],
TYR	135	CE2	3	4	3[O],
TYR	135	CZ	10	4	6[O], 4[C],
TYR	135	CE1	5	4	5[O],
Total = 99


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