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: GLC_A_4(4H7V) / Model_67(4H7V/A) = [4.8]	Download	293.74	10.05	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN
Complex: BGC_A_2(4WLC) / Model_7(4WLC/A) = [4.6]	Download	265.33	16.73	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN
Complex: NOJ_A_5(2PWD) / Model_33(2PWD/A) = [3.9]	Download	183.53	4.89	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN
Complex: CTS_B_6(2PWG) / Model_38(2PWG/B) = [3.2]	Download	270.85	10.22	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN
Complex: ISL_A_4(4HA1) / Model_63(4HA1/A) = [3.1]	Download	603.97	15.08	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN
Consensus [pKd Mean = 3.92]	-	323 (s=145)	11 (s=4)	MTLDKGKVVYQIYPKSYKDTTENGIGDFRGIIEKIPYLAKLGVDMVWLNPFYPSPQRDNGYDISDYMAVDPLFGDMADFEEMVCVGKEHKIDFMLDMVLNHCSTEHEWFQKALAGDKYYQDFFFIQDQPTDWQSKFGGSAWAPFGDTGKYYLHLFDETQADLNWRNPNVRKELFKVVNFWRDKGVKGFRFDVINLIGKDEVSVDCPENEGKPAYTDKPIVHNYLRMMNQATFGSDDSFMTVGEMSSTTMENCVLYSSPDRQELSMTFNFHHLKVDYKDGQKWTLAPFDFEELKSLYHSWGKEMSDKDGWSALFWNNHDQPRALNRFVDIQNFRKEGATMLAASIHLSRGTPYIYMGEEIGMIDPDYDSMADYVDVESLNAYQMLLEEGKSQQEAFQIIQAKSRDNSRIPMQWDASENAGFSTGTPWLKAGKSYKYINVENEIQGPIFTFYQDLIRLRKEMPIISEGSYKPAFEDSKQVYAFERQFEDQKLLVLNNFYAKEVEIDLPAVYQNGQILISNYEDAEVSEKILLKPYQTLAIYVN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	11	CD	2	5	2[O],
GLN	11	NE2	8	5	7[O], 1[C],
TYR	13	CE1	13	5	9[O], 4[C],
TYR	13	CD1	5	5	5[O],
TYR	13	CZ	5	5	5[O],
TRP	47	NE1	1	5	1[O],
TRP	47	CE2	5	5	1[C], 4[O],
TRP	47	CZ2	15	5	8[O], 7[C],
TRP	47	CZ3	4	5	4[O],
ASN	49	CG	14	5	5[C], 9[O],
ASN	49	OD1	10	5	8[O], 2[C],
ASN	49	ND2	21	5	7[O], 14[C],
PRO	50	CG	36	5	15[O], 1[N], 20[C],
PRO	50	CD	25	5	11[O], 14[C],
ASP	58	OD1	59	5	31[C], 2[N], 26[O],
ASP	58	OD2	66	5	27[O], 2[N], 37[C],
ASP	58	CG	57	5	25[O], 2[N], 30[C],
ASN	59	ND2	1	5	1[O],
TYR	61	CD1	60	5	33[C], 2[N], 25[O],
TYR	61	CD2	60	5	25[O], 2[N], 33[C],
TYR	61	CE2	60	5	25[O], 2[N], 33[C],
TYR	61	CG	60	5	33[C], 2[N], 25[O],
TYR	61	CZ	60	5	25[O], 2[N], 33[C],
TYR	61	CE1	60	5	33[C], 2[N], 25[O],
ASP	62	OD1	7	5	5[O], 2[C],
ASP	62	CG	3	5	3[O],
ILE	63	CG1	1	5	1[O],
ASP	96	OD1	31	5	13[O], 1[N], 17[C],
ASP	96	CG	25	5	13[C], 1[N], 11[O],
ASP	96	OD2	32	5	18[C], 1[N], 13[O],
VAL	98	CG1	44	5	30[C], 2[N], 12[O],
VAL	98	CG2	45	5	14[O], 2[N], 29[C],
ASN	100	CG	11	5	5[C], 5[O], 1[N],
ASN	100	ND2	18	5	9[C], 2[N], 7[O],
HIS	101	NE2	48	5	15[O], 2[N], 31[C],
HIS	101	CD2	33	5	18[C], 2[N], 13[O],
HIS	101	CG	23	5	13[C], 2[N], 8[O],
HIS	101	ND1	35	5	12[O], 2[N], 21[C],
HIS	101	CE1	50	5	33[C], 2[N], 15[O],
LYS	135	CG	33	5	11[O], 2[N], 20[C],
LYS	135	CD	46	5	17[O], 2[N], 27[C],
LYS	135	CE	46	5	17[O], 2[N], 27[C],
LYS	135	NZ	45	5	26[C], 2[N], 17[O],
PHE	136	CZ	67	5	38[C], 2[N], 27[O],
PHE	136	CD2	38	5	15[O], 23[C],
PHE	136	CD1	39	5	25[C], 14[O],
PHE	136	CE1	65	5	37[C], 2[N], 26[O],
PHE	136	CG	30	5	12[O], 18[C],
PHE	136	CE2	62	5	23[O], 2[N], 37[C],
PHE	155	CG	59	5	37[C], 2[N], 20[O],
PHE	155	CE2	67	5	38[C], 2[N], 27[O],
PHE	155	CD1	56	5	18[O], 2[N], 36[C],
PHE	155	CD2	64	5	38[C], 2[N], 24[O],
PHE	155	CZ	66	5	27[O], 2[N], 37[C],
PHE	155	CE1	60	5	36[C], 2[N], 22[O],
ASP	156	CG	4	5	1[C], 3[O],
ASP	156	OD2	6	5	3[O], 3[C],
ASP	156	OD1	1	5	1[O],
GLN	159	CG	25	5	11[O], 14[C],
GLN	159	NE2	50	5	30[C], 2[N], 18[O],
GLN	159	CD	32	5	13[O], 2[N], 17[C],
GLN	159	OE1	32	5	17[C], 2[N], 13[O],
ARG	189	CZ	46	5	27[C], 2[N], 17[O],
ARG	189	CD	15	5	6[O], 1[N], 8[C],
ARG	189	CG	3	5	3[O],
ARG	189	NE	26	5	13[C], 1[N], 12[O],
ASP	191	CG	64	5	27[O], 2[N], 35[C],
ASP	191	OD2	64	5	35[C], 2[N], 27[O],
ASP	191	OD1	67	5	37[C], 2[N], 28[O],
VAL	192	CG1	65	5	36[C], 2[N], 27[O],
VAL	192	CG2	54	5	17[O], 2[N], 35[C],
ASN	194	ND2	1	5	1[C],
ASN	194	OD1	1	5	1[C],
LEU	195	CD1	18	5	11[C], 2[N], 5[O],
LEU	195	CG	3	5	2[C], 1[O],
GLU	243	CD	61	5	22[O], 2[N], 37[C],
GLU	243	OE2	68	5	28[O], 2[N], 38[C],
GLU	243	OE1	63	5	25[O], 2[N], 36[C],
GLU	243	CG	38	5	13[O], 2[N], 23[C],
SER	245	OG	30	5	18[C], 2[N], 10[O],
SER	246	OG	5	5	2[O], 3[C],
PHE	269	CD2	13	5	9[C], 4[O],
PHE	269	CE1	20	5	8[O], 1[N], 11[C],
PHE	269	CZ	27	5	9[O], 1[N], 17[C],
PHE	269	CG	9	5	5[C], 4[O],
PHE	269	CD1	11	5	5[C], 6[O],
PHE	269	CE2	27	5	16[C], 1[N], 10[O],
LYS	273	NZ	15	5	7[C], 8[O],
LYS	273	CE	13	5	6[C], 7[O],
LYS	273	CG	3	5	1[C], 2[O],
LYS	273	CD	9	5	5[C], 4[O],
LYS	277	CE	2	5	1[O], 1[C],
LYS	277	NZ	1	5	1[O],
LYS	277	CD	2	5	1[C], 1[O],
LYS	281	CD	10	5	5[O], 5[C],
LYS	281	NZ	15	5	8[C], 7[O],
LYS	281	CG	7	5	4[C], 3[O],
LYS	281	CE	11	5	6[C], 5[O],
ASN	316	OD1	23	5	10[C], 13[O],
ASN	316	ND2	27	5	15[C], 12[O],
ASN	316	CG	22	5	13[O], 9[C],
HIS	317	NE2	65	5	26[O], 2[N], 37[C],
HIS	317	CE1	54	5	31[C], 2[N], 21[O],
HIS	317	ND1	39	5	22[C], 17[O],
HIS	317	CD2	57	5	23[O], 2[N], 32[C],
HIS	317	CG	40	5	21[C], 19[O],
ASP	318	OD1	69	5	38[C], 2[N], 29[O],
ASP	318	OD2	70	5	38[C], 2[N], 30[O],
ASP	318	CG	69	5	29[O], 2[N], 38[C],
GLN	319	OE1	4	5	2[O], 2[C],
GLN	319	CD	7	5	4[O], 3[C],
GLN	319	CG	5	5	3[O], 2[C],
GLN	319	NE2	11	5	6[C], 5[O],
PRO	320	CD	1	5	1[O],
ASP	374	OD1	17	5	12[O], 5[C],
ASP	374	OD2	14	5	12[O], 2[C],
ASP	374	CG	11	5	2[C], 9[O],
VAL	375	CG2	2	5	2[O],
VAL	375	CG1	13	5	6[C], 7[O],
GLU	376	OE2	26	5	13[C], 13[O],
GLU	376	OE1	19	5	11[O], 8[C],
GLU	376	CD	17	5	10[O], 7[C],
GLU	376	CG	13	5	9[O], 4[C],
ARG	403	CZ	70	5	38[C], 2[N], 30[O],
ARG	403	NE	55	5	33[C], 1[N], 21[O],
ARG	403	CD	54	5	31[C], 1[N], 22[O],
ARG	403	CG	28	5	12[C], 16[O],
ARG	407	CZ	33	5	17[O], 16[C],
ARG	407	CD	4	5	4[O],
ARG	407	NE	21	5	14[O], 7[C],
Total = 130


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