Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: BGC_B_10(3WY3) / Model_80(3WY3/B) = [4.0]	Download	317.31	6.59	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK
Complex: CTS_B_6(2PWG) / Model_26(2PWG/B) = [3.8]	Download	374.64	2.00	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK
Complex: GLC_A_2(3AXI) / Model_73(3AXI/A) = [3.6]	Download	337.03	-3.40	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK
Complex: NOJ_A_11(3GBE) / Model_9(3GBE/A) = [3.3]	Download	317.92	3.84	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK
Complex: TRS_B_6(4GO8) / Model_24(4GO8/B) = [3.1]	Download	249.66	1.13	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK
Consensus [pKd Mean = 3.56]	-	319 (s=40)	2 (s=3)	MIQEQKWWKEAVGYQIYPASFKDSNGDGQGDINGIREKLNYLKDLGIGFIWINPIYQSPFVDNGYDVSDYQDIEERFGTMEDFDLLLKEAHELGIKVIMDLVINHSSDQHQWFEESKKSKESPYRDYYIWVDGVDGKEPNNWTSIFGGSAWEYSHETGQYYLHVFAKEQPDLNWESEKLKEELFNMIRWWLDKGIDGFRLDAISHVKKDEYSVKATENPFSPFQNVSGIEEHLTDLKHVFEEYDIMTVGEASGVTAEEGPQWVGKDGYFDMIFEFDHIHIWQQEKEGQLDVLKLKLALSAWQTSLDGIGWNALYMENHDVPRAVSVFGDTRPDFWAMSAKAIAMMYFFLQGTPFIYQGQEIGMTNMPFESIDQVDAVDSKRLYKRLLAEGKTREEALDIIRETTRDNSRTPMQWTSEQYAGFSTHEPWLITNPNTKTINVEQQEYEPESVLQFYKNMIRIRQTNKGLIYGSYKEYLHEHPQLYVYERYLEDEQYLIMVNLTESLADYELPKEADQSWTLLLSNSSSGEFEAKGILAPYEARLYKTNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	15	NE2	7	5	1[C], 6[O],
GLN	15	OE1	2	5	2[O],
GLN	15	CD	2	5	2[O],
TYR	17	CD1	4	5	4[O],
TYR	17	CE1	8	5	3[C], 5[O],
TYR	17	CZ	4	5	4[O],
TRP	51	NE1	1	5	1[O],
TRP	51	CZ2	13	5	7[O], 1[N], 5[C],
TRP	51	CE2	3	5	3[O],
TRP	51	CZ3	3	5	3[O],
ASN	53	ND2	9	5	1[N], 6[O], 2[C],
ASN	53	OD1	14	5	8[C], 6[O],
ASN	53	CG	10	5	7[O], 3[C],
PRO	54	CD	22	5	1[N], 11[O], 10[C],
PRO	54	CG	26	5	11[O], 1[N], 14[C],
ASP	62	CG	51	5	27[C], 3[N], 21[O],
ASP	62	OD1	53	5	22[O], 3[N], 28[C],
ASP	62	OD2	56	5	30[C], 23[O], 3[N],
ASN	63	CG	1	5	1[O],
ASN	63	ND2	2	5	2[O],
TYR	65	CE2	56	5	30[C], 23[O], 3[N],
TYR	65	CD2	56	5	30[C], 23[O], 3[N],
TYR	65	CZ	56	5	30[C], 23[O], 3[N],
TYR	65	CG	56	5	30[C], 3[N], 23[O],
TYR	65	CE1	56	5	3[N], 23[O], 30[C],
TYR	65	CD1	56	5	30[C], 3[N], 23[O],
ASP	66	CG	1	5	1[O],
ASP	66	OD1	6	5	6[O],
ASP	100	OD1	31	5	15[C], 14[O], 2[N],
ASP	100	CG	20	5	9[C], 2[N], 9[O],
ASP	100	OD2	24	5	12[C], 10[O], 2[N],
VAL	102	CG1	47	5	3[N], 16[O], 28[C],
VAL	102	CG2	41	5	12[O], 3[N], 26[C],
ASN	104	CG	13	5	7[C], 6[O],
ASN	104	OD1	4	5	2[O], 2[C],
ASN	104	ND2	17	5	9[C], 2[N], 6[O],
HIS	105	CG	23	5	3[N], 7[O], 13[C],
HIS	105	NE2	50	5	29[C], 3[N], 18[O],
HIS	105	ND1	37	5	21[C], 3[N], 13[O],
HIS	105	CE1	49	5	30[C], 3[N], 16[O],
HIS	105	CD2	34	5	19[C], 3[N], 12[O],
ILE	145	CG2	35	5	2[N], 12[O], 21[C],
ILE	145	CG1	30	5	19[C], 9[O], 2[N],
ILE	145	CD1	37	5	3[N], 11[O], 23[C],
PHE	146	CE2	51	5	29[C], 3[N], 19[O],
PHE	146	CG	23	5	8[O], 15[C],
PHE	146	CZ	56	5	3[N], 23[O], 30[C],
PHE	146	CE1	53	5	3[N], 20[O], 30[C],
PHE	146	CD2	32	5	11[O], 21[C],
PHE	146	CD1	35	5	22[C], 1[N], 12[O],
VAL	164	CG1	8	5	1[O], 7[C],
PHE	165	CZ	55	5	30[C], 3[N], 22[O],
PHE	165	CE1	53	5	3[N], 20[O], 30[C],
PHE	165	CD2	51	5	30[C], 3[N], 18[O],
PHE	165	CE2	54	5	30[C], 21[O], 3[N],
PHE	165	CD1	52	5	19[O], 3[N], 30[C],
PHE	165	CG	51	5	30[C], 18[O], 3[N],
GLN	169	CD	33	5	18[C], 12[O], 3[N],
GLN	169	CG	24	5	10[O], 14[C],
GLN	169	NE2	45	5	26[C], 3[N], 16[O],
GLN	169	OE1	37	5	13[O], 3[N], 21[C],
ARG	199	NE	24	5	11[C], 11[O], 2[N],
ARG	199	CZ	44	5	24[C], 17[O], 3[N],
ARG	199	CG	3	5	3[O],
ARG	199	CD	14	5	6[C], 2[N], 6[O],
ASP	201	CG	56	5	3[N], 23[O], 30[C],
ASP	201	OD1	56	5	30[C], 3[N], 23[O],
ASP	201	OD2	56	5	3[N], 23[O], 30[C],
HIS	205	CD2	10	5	2[N], 3[O], 5[C],
HIS	205	ND1	9	5	4[C], 5[O],
HIS	205	CE1	11	5	7[C], 4[O],
HIS	205	CG	5	5	3[C], 2[O],
HIS	205	NE2	12	5	7[C], 4[O], 1[N],
LYS	214	CD	1	5	1[O],
PHE	220	CZ	1	5	1[C],
PHE	220	CD2	2	5	2[C],
PHE	220	CE2	3	5	3[C],
GLN	224	NE2	1	5	1[C],
GLU	250	OE1	56	5	30[C], 3[N], 23[O],
GLU	250	CD	54	5	21[O], 3[N], 30[C],
GLU	250	CG	38	5	3[N], 13[O], 22[C],
GLU	250	OE2	53	5	3[N], 20[O], 30[C],
SER	252	OG	12	5	2[O], 2[N], 8[C],
PHE	273	CD1	2	5	2[O],
PHE	273	CZ	4	5	2[C], 2[O],
PHE	273	CE2	3	5	3[O],
PHE	273	CD2	1	5	1[O],
PHE	273	CE1	4	5	3[O], 1[C],
PHE	275	CE2	22	5	12[C], 9[O], 1[N],
PHE	275	CG	5	5	2[O], 3[C],
PHE	275	CD1	5	5	3[C], 2[O],
PHE	275	CE1	16	5	8[C], 7[O], 1[N],
PHE	275	CZ	25	5	14[C], 1[N], 10[O],
PHE	275	CD2	10	5	5[O], 5[C],
HIS	279	CE1	3	5	2[C], 1[O],
HIS	279	NE2	2	5	1[O], 1[C],
HIS	279	ND1	1	5	1[O],
LYS	293	CE	1	5	1[O],
LYS	293	NZ	2	5	1[C], 1[O],
ASN	317	CG	12	5	4[C], 8[O],
ASN	317	ND2	12	5	5[C], 7[O],
ASN	317	OD1	17	5	8[C], 9[O],
HIS	318	CG	36	5	19[C], 16[O], 1[N],
HIS	318	NE2	56	5	30[C], 3[N], 23[O],
HIS	318	ND1	36	5	17[O], 1[N], 18[C],
HIS	318	CD2	53	5	28[C], 3[N], 22[O],
HIS	318	CE1	49	5	3[N], 19[O], 27[C],
ASP	319	OD2	56	5	30[C], 3[N], 23[O],
ASP	319	OD1	56	5	3[N], 23[O], 30[C],
ASP	319	CG	56	5	30[C], 23[O], 3[N],
VAL	320	CG1	1	5	1[O],
VAL	377	CG1	6	5	3[O], 3[C],
ASP	378	OD1	5	5	4[O], 1[C],
ASP	378	CG	5	5	4[O], 1[C],
LYS	380	NZ	8	5	5[C], 3[O],
LYS	380	CD	5	5	2[O], 3[C],
LYS	380	CG	1	5	1[O],
LYS	380	CE	4	5	2[O], 2[C],
LEU	382	CD2	5	5	4[C], 1[O],
LEU	382	CD1	11	5	5[O], 6[C],
LEU	382	CG	6	5	4[C], 2[O],
ARG	405	CZ	56	5	30[C], 23[O], 3[N],
ARG	405	CD	41	5	23[C], 1[N], 17[O],
ARG	405	NE	46	5	28[C], 1[N], 17[O],
ARG	405	CG	19	5	11[O], 8[C],
ARG	409	CZ	26	5	12[C], 13[O], 1[N],
ARG	409	NE	15	5	5[C], 10[O],
ARG	409	CD	3	5	3[O],
Total = 128


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