Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: GRX_A_2(4C4T) / Model_16(4C4T/A) = [6.6]	Download	475.18	5.14	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG
Complex: G16_A_2(1O08) / Model_2(1O08/A) = [6.5]	Download	548.13	10.54	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG
Complex: YO5_A_3(4C4R) / Model_14(4C4R/A) = [6.5]	Download	461.44	5.58	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG
Complex: G7P_A_4(2WF7) / Model_8(2WF7/A) = [5.3]	Download	530.39	7.26	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG
Complex: BG6_A_4(2WF6) / Model_9(2WF6/A) = [5.1]	Download	567.92	7.26	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG
Consensus [pKd Mean = 6.00]	-	516 (s=41)	7 (s=1)	MFKGVLFDLDGVITDTAEFHYRAWRKLGQEIGITIDHTFNEQLKGVSREDSLSLLLAYGGKEHSFSKEEFAELAKRKNDYYLEMIQTIEPKDVFPGVVPLLDSLKEEKIKIALASASKNGPFLLEKMGLTPYFDAIADPAEATNGKPAPDIFLLAAKAVGLKAEECIGIEDAQAGIQAILSSGAQPIGVGRAEDLGEEIPLVPDTTFLTIDYLKEKWHDHG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	8	OD1	58	8	29[C], 1[P], 28[O],
ASP	8	CG	43	8	24[O], 1[P], 18[C],
ASP	8	OD2	43	8	1[P], 23[O], 19[C],
LEU	9	CD1	9	8	8[O], 1[P],
LEU	9	CD2	20	8	4[C], 15[O], 1[P],
LEU	9	CG	16	8	11[O], 1[P], 4[C],
ASP	10	OD2	118	8	48[C], 1[F], 7[P], 62[O],
ASP	10	OD1	98	8	7[P], 44[O], 47[C],
ASP	10	CG	109	8	48[C], 1[F], 7[P], 53[O],
VAL	12	CG2	3	8	1[P], 2[O],
VAL	12	CG1	1	8	1[O],
ILE	13	CG1	1	8	1[O],
ILE	13	CD1	1	8	1[O],
ASP	15	OD1	2	8	1[C], 1[O],
THR	16	OG1	49	8	23[C], 2[P], 24[O],
THR	16	CG2	15	8	8[C], 7[O],
HIS	20	CD2	133	8	1[F], 51[C], 9[P], 72[O],
HIS	20	NE2	133	8	51[C], 1[F], 72[O], 9[P],
HIS	20	CE1	132	8	51[C], 1[F], 9[P], 71[O],
HIS	20	ND1	130	8	1[F], 51[C], 8[P], 70[O],
HIS	20	CG	132	8	9[P], 71[O], 51[C], 1[F],
TRP	24	CE3	24	8	8[C], 16[O],
TRP	24	NE1	111	8	1[F], 50[C], 8[P], 52[O],
TRP	24	CD2	52	8	29[O], 23[C],
TRP	24	CZ2	97	8	1[F], 40[C], 48[O], 8[P],
TRP	24	CG	48	8	25[O], 23[C],
TRP	24	CD1	81	8	38[O], 2[P], 41[C],
TRP	24	CE2	89	8	40[C], 1[F], 40[O], 8[P],
TRP	24	CZ3	28	8	20[O], 8[C],
ASN	40	CG	15	8	11[O], 4[C],
ASN	40	OD1	21	8	15[O], 6[C],
ASN	40	ND2	22	8	10[C], 12[O],
LEU	43	CD1	26	8	17[O], 9[C],
LEU	43	CD2	26	8	17[O], 9[C],
LEU	43	CG	34	8	18[O], 16[C],
LYS	44	CE	12	8	12[O],
LYS	44	NZ	1	8	1[O],
LYS	44	CD	28	8	12[C], 16[O],
LYS	44	CG	50	8	21[O], 29[C],
VAL	46	CG1	77	8	1[F], 48[C], 28[O],
VAL	46	CG2	65	8	26[O], 39[C],
SER	47	OG	65	8	31[C], 1[F], 33[O],
ARG	48	CD	80	8	1[F], 28[C], 43[O], 8[P],
ARG	48	CG	90	8	46[O], 8[P], 1[F], 35[C],
ARG	48	NE	86	8	48[O], 8[P], 1[F], 29[C],
ARG	48	CZ	70	8	1[F], 20[C], 8[P], 41[O],
GLU	49	CG	1	8	1[F],
GLU	49	OE1	29	8	5[C], 5[P], 19[O],
GLU	49	CD	23	8	3[C], 4[P], 16[O],
GLU	49	OE2	35	8	8[C], 6[P], 21[O],
SER	51	OG	107	8	51[C], 1[F], 48[O], 7[P],
LEU	54	CD1	3	8	3[O],
LEU	55	CD2	1	8	1[O],
LEU	55	CG	1	8	1[O],
LEU	55	CD1	4	8	1[C], 3[O],
LYS	77	CE	101	8	52[O], 8[P], 1[F], 40[C],
LYS	77	CD	75	8	8[P], 41[O], 25[C], 1[F],
LYS	77	NZ	118	8	59[O], 8[P], 50[C], 1[F],
LYS	77	CG	27	8	7[C], 19[O], 1[P],
ASN	78	ND2	32	8	24[O], 8[P],
ASN	78	OD1	56	8	1[F], 14[C], 8[P], 33[O],
ASN	78	CG	44	8	1[F], 3[C], 32[O], 8[P],
TYR	81	CD2	68	8	8[P], 36[O], 24[C],
TYR	81	CE1	78	8	31[C], 8[P], 39[O],
TYR	81	CZ	103	8	43[C], 52[O], 8[P],
TYR	81	CG	58	8	34[O], 8[P], 16[C],
TYR	81	CE2	87	8	33[C], 8[P], 46[O],
TYR	81	CD1	56	8	28[O], 8[P], 20[C],
LEU	82	CG	2	8	2[O],
LEU	82	CD1	1	8	1[O],
LEU	82	CD2	3	8	1[P], 2[O],
ILE	85	CD1	8	8	8[O],
ILE	85	CG1	2	8	2[O],
ILE	85	CG2	1	8	1[O],
LEU	113	CD2	2	8	1[O], 1[P],
LEU	113	CG	3	8	2[O], 1[P],
LEU	113	CD1	2	8	1[O], 1[P],
SER	115	OG	102	8	46[O], 9[P], 46[C], 1[F],
SER	117	OG	128	8	1[F], 50[C], 9[P], 68[O],
LYS	118	NZ	28	8	17[O], 7[P], 3[C], 1[F],
LYS	118	CD	47	8	1[F], 9[C], 8[P], 29[O],
LYS	118	CG	58	8	15[C], 1[F], 8[P], 34[O],
LYS	118	CE	47	8	1[F], 9[C], 8[P], 29[O],
ASN	119	OD1	44	8	6[C], 8[P], 30[O],
ASN	119	ND2	70	8	40[O], 8[P], 21[C], 1[F],
ASN	119	CG	55	8	34[O], 8[P], 1[F], 12[C],
LEU	123	CG	7	8	7[O],
LEU	123	CD2	1	8	1[O],
LEU	123	CD1	20	8	16[O], 3[P], 1[C],
PRO	139	CD	9	8	9[O],
PRO	139	CG	49	8	12[C], 1[F], 8[P], 28[O],
LYS	146	NZ	48	8	23[C], 1[P], 24[O],
LYS	146	CE	38	8	17[C], 20[O], 1[P],
LYS	146	CD	42	8	1[P], 21[O], 20[C],
LYS	146	CG	21	8	6[C], 1[P], 14[O],
ILE	151	CG2	1	8	1[O],
ILE	151	CG1	1	8	1[O],
PHE	152	CD1	1	8	1[O],
PHE	152	CE2	1	8	1[O],
PHE	152	CZ	2	8	1[P], 1[O],
PHE	152	CE1	2	8	1[P], 1[O],
GLU	170	OE1	22	8	8[C], 1[P], 13[O],
GLU	170	CD	18	8	12[O], 1[P], 5[C],
GLU	170	CG	4	8	1[P], 3[O],
GLU	170	OE2	24	8	9[C], 1[P], 14[O],
ASP	171	OD2	34	8	13[C], 1[P], 20[O],
ASP	171	OD1	37	8	16[C], 20[O], 1[P],
ASP	171	CG	22	8	16[O], 1[P], 5[C],
Total = 108


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