Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: ARE_B_6(3A6O) / Model_26(3A6O/B) = [6.3]	Download	2387.85	5.97	MDTAAIYHRPESEYAFLYTNTRFRIRLRTRKNDIKKVYVLCGDPYTITTEKWYQKQRPMKKCLSTNVHDYWEIEVTSETRRLQYAFHVVGEDNTDCFYGDQGIFPYRENVITEPNFYFRIPYFHQIDRFTIPEWVKETVWYQIFPERFANGDKANDPEHTLPWGSKDPDREDFFGGDLQGVRDHLDYLTDLGVNGIYFCPIFKATSNHKYDTIDYYEVDPAFGDKKLLKNLIDEAHKRGIRIMFDAVFNHMGVHSPQWQDVLKNGEKSIYKDWFHIRFFPVDSYQMTDLPETAENIPYDTFAFTPFMPKLNTANPEVQKYLLDIATYWIKEFDIDGWRLDVANEVDHHFWKKFREAVTEIKPDIYILGEIWHSSQAWLQGDEFHAVMNYAFTDSIKDYFAKKKITASQMVSGMNHQQMLYRDQVNEGTFNLLDSHDTARILTLCQGNKELMKSVMAFMFLQKGSPCIYYGTEIGMTGEDDPDCRKCMIWEKEEQDLELFGFIKELVSLRKQLSKIISEGSTQWLIVYDREDKLYFTRELEGQIIYVYFNQSKEPWVVEQENEVILSQNCQLLEDGKAEIRQYGFLIMC
Complex: SUGAR_D_4(1J0J) / Model_24(1J0J/B) = [5.7]	Download	-	-	MDTAAIYHRPESEYAFLYTNTRFRIRLRTRKNDIKKVYVLCGDPYTITTEKWYQKQRPMKKCLSTNVHDYWEIEVTSETRRLQYAFHVVGEDNTDCFYGDQGIFPYRENVITEPNFYFRIPYFHQIDRFTIPEWVKETVWYQIFPERFANGDKANDPEHTLPWGSKDPDREDFFGGDLQGVRDHLDYLTDLGVNGIYFCPIFKATSNHKYDTIDYYEVDPAFGDKKLLKNLIDEAHKRGIRIMFDAVFNHMGVHSPQWQDVLKNGEKSIYKDWFHIRFFPVDSYQMTDLPETAENIPYDTFAFTPFMPKLNTANPEVQKYLLDIATYWIKEFDIDGWRLDVANEVDHHFWKKFREAVTEIKPDIYILGEIWHSSQAWLQGDEFHAVMNYAFTDSIKDYFAKKKITASQMVSGMNHQQMLYRDQVNEGTFNLLDSHDTARILTLCQGNKELMKSVMAFMFLQKGSPCIYYGTEIGMTGEDDPDCRKCMIWEKEEQDLELFGFIKELVSLRKQLSKIISEGSTQWLIVYDREDKLYFTRELEGQIIYVYFNQSKEPWVVEQENEVILSQNCQLLEDGKAEIRQYGFLIMC
Complex: BCD_A_3(1GVI) / Model_6(1GVI/A) = [5.7]	Download	2044.47	7.03	MDTAAIYHRPESEYAFLYTNTRFRIRLRTRKNDIKKVYVLCGDPYTITTEKWYQKQRPMKKCLSTNVHDYWEIEVTSETRRLQYAFHVVGEDNTDCFYGDQGIFPYRENVITEPNFYFRIPYFHQIDRFTIPEWVKETVWYQIFPERFANGDKANDPEHTLPWGSKDPDREDFFGGDLQGVRDHLDYLTDLGVNGIYFCPIFKATSNHKYDTIDYYEVDPAFGDKKLLKNLIDEAHKRGIRIMFDAVFNHMGVHSPQWQDVLKNGEKSIYKDWFHIRFFPVDSYQMTDLPETAENIPYDTFAFTPFMPKLNTANPEVQKYLLDIATYWIKEFDIDGWRLDVANEVDHHFWKKFREAVTEIKPDIYILGEIWHSSQAWLQGDEFHAVMNYAFTDSIKDYFAKKKITASQMVSGMNHQQMLYRDQVNEGTFNLLDSHDTARILTLCQGNKELMKSVMAFMFLQKGSPCIYYGTEIGMTGEDDPDCRKCMIWEKEEQDLELFGFIKELVSLRKQLSKIISEGSTQWLIVYDREDKLYFTRELEGQIIYVYFNQSKEPWVVEQENEVILSQNCQLLEDGKAEIRQYGFLIMC
Complex: MTT_D_4(1JIB) / Model_34(1JIB/B) = [4.7]	Download	2042.07	8.15	MDTAAIYHRPESEYAFLYTNTRFRIRLRTRKNDIKKVYVLCGDPYTITTEKWYQKQRPMKKCLSTNVHDYWEIEVTSETRRLQYAFHVVGEDNTDCFYGDQGIFPYRENVITEPNFYFRIPYFHQIDRFTIPEWVKETVWYQIFPERFANGDKANDPEHTLPWGSKDPDREDFFGGDLQGVRDHLDYLTDLGVNGIYFCPIFKATSNHKYDTIDYYEVDPAFGDKKLLKNLIDEAHKRGIRIMFDAVFNHMGVHSPQWQDVLKNGEKSIYKDWFHIRFFPVDSYQMTDLPETAENIPYDTFAFTPFMPKLNTANPEVQKYLLDIATYWIKEFDIDGWRLDVANEVDHHFWKKFREAVTEIKPDIYILGEIWHSSQAWLQGDEFHAVMNYAFTDSIKDYFAKKKITASQMVSGMNHQQMLYRDQVNEGTFNLLDSHDTARILTLCQGNKELMKSVMAFMFLQKGSPCIYYGTEIGMTGEDDPDCRKCMIWEKEEQDLELFGFIKELVSLRKQLSKIISEGSTQWLIVYDREDKLYFTRELEGQIIYVYFNQSKEPWVVEQENEVILSQNCQLLEDGKAEIRQYGFLIMC
Consensus [pKd Mean = 5.60]	-	2158 (s=162)	7 (s=0)	MDTAAIYHRPESEYAFLYTNTRFRIRLRTRKNDIKKVYVLCGDPYTITTEKWYQKQRPMKKCLSTNVHDYWEIEVTSETRRLQYAFHVVGEDNTDCFYGDQGIFPYRENVITEPNFYFRIPYFHQIDRFTIPEWVKETVWYQIFPERFANGDKANDPEHTLPWGSKDPDREDFFGGDLQGVRDHLDYLTDLGVNGIYFCPIFKATSNHKYDTIDYYEVDPAFGDKKLLKNLIDEAHKRGIRIMFDAVFNHMGVHSPQWQDVLKNGEKSIYKDWFHIRFFPVDSYQMTDLPETAENIPYDTFAFTPFMPKLNTANPEVQKYLLDIATYWIKEFDIDGWRLDVANEVDHHFWKKFREAVTEIKPDIYILGEIWHSSQAWLQGDEFHAVMNYAFTDSIKDYFAKKKITASQMVSGMNHQQMLYRDQVNEGTFNLLDSHDTARILTLCQGNKELMKSVMAFMFLQKGSPCIYYGTEIGMTGEDDPDCRKCMIWEKEEQDLELFGFIKELVSLRKQLSKIISEGSTQWLIVYDREDKLYFTRELEGQIIYVYFNQSKEPWVVEQENEVILSQNCQLLEDGKAEIRQYGFLIMC

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	142	OE1	8	4	6[O], 2[C],
GLN	142	CD	1	4	1[O],
PHE	144	CD1	4	4	3[O], 1[C],
PHE	144	CZ	24	4	12[C], 12[O],
PHE	144	CE2	25	4	12[O], 13[C],
PHE	144	CG	5	4	5[O],
PHE	144	CE1	13	4	8[O], 5[C],
PHE	144	CD2	9	4	6[O], 3[C],
ARG	170	CD	27	4	14[O], 13[C],
ARG	170	CG	24	4	12[C], 12[O],
ARG	170	CZ	21	4	9[C], 12[O],
ARG	170	NE	25	4	11[C], 14[O],
GLU	171	CG	4	4	2[O], 2[C],
GLU	171	OE1	9	4	4[C], 5[O],
GLU	171	CD	9	4	5[O], 4[C],
GLU	171	OE2	10	4	5[C], 5[O],
TYR	197	CZ	4	4	3[O], 1[C],
TYR	197	CE2	2	4	2[O],
CYS	199	SG	9	4	8[O], 1[C],
PRO	200	CG	31	4	14[O], 17[C],
PRO	200	CD	28	4	14[C], 14[O],
SER	206	OG	27	4	13[C], 14[O],
ASN	207	ND2	7	4	5[O], 2[C],
ASN	207	OD1	17	4	7[O], 10[C],
ASN	207	CG	8	4	5[O], 3[C],
HIS	208	CG	72	4	32[O], 40[C],
HIS	208	ND1	72	4	32[O], 40[C],
HIS	208	NE2	73	4	39[C], 34[O],
HIS	208	CD2	65	4	30[O], 35[C],
HIS	208	CE1	75	4	34[O], 41[C],
TYR	210	CZ	76	4	1[N], 33[O], 42[C],
TYR	210	CG	82	4	36[O], 45[C], 1[N],
TYR	210	CE1	71	4	1[N], 39[C], 31[O],
TYR	210	CD2	82	4	43[C], 38[O], 1[N],
TYR	210	CE2	76	4	42[C], 33[O], 1[N],
TYR	210	CD1	80	4	33[O], 46[C], 1[N],
ASP	211	CG	15	4	8[C], 7[O],
ASP	211	OD1	14	4	7[C], 7[O],
ASP	211	OD2	14	4	5[O], 9[C],
ASP	245	CG	15	4	8[C], 7[O],
ASP	245	OD2	20	4	1[N], 10[C], 9[O],
ASP	245	OD1	21	4	11[O], 10[C],
VAL	247	CG2	15	4	5[O], 10[C],
VAL	247	CG1	22	4	15[C], 7[O],
ASN	249	ND2	10	4	4[C], 6[O],
ASN	249	CG	6	4	1[C], 5[O],
ASN	249	OD1	3	4	2[O], 1[C],
HIS	250	CE1	56	4	33[C], 22[O], 1[N],
HIS	250	ND1	26	4	10[O], 16[C],
HIS	250	NE2	60	4	39[C], 20[O], 1[N],
HIS	250	CD2	33	4	17[C], 16[O],
HIS	250	CG	16	4	10[O], 6[C],
PHE	301	CE1	129	4	1[N], 52[O], 76[C],
PHE	301	CG	91	4	1[N], 34[O], 56[C],
PHE	301	CE2	134	4	82[C], 51[O], 1[N],
PHE	301	CD1	99	4	37[O], 61[C], 1[N],
PHE	301	CZ	152	4	1[N], 90[C], 61[O],
PHE	301	CD2	104	4	41[O], 62[C], 1[N],
PHE	303	CD2	3	4	2[O], 1[C],
PHE	303	CG	2	4	1[O], 1[C],
PHE	303	CE2	3	4	2[O], 1[C],
THR	304	OG1	57	4	33[C], 24[O],
THR	304	CG2	46	4	19[O], 27[C],
PRO	305	CG	1	4	1[O],
PRO	305	CD	4	4	3[O], 1[C],
PHE	306	CE1	2	4	2[O],
PHE	306	CD1	5	4	5[O],
PHE	306	CG	3	4	3[O],
MET	307	SD	71	4	42[C], 29[O],
MET	307	CG	41	4	14[O], 27[C],
MET	307	CE	79	4	45[C], 34[O],
ARG	338	CG	3	4	3[O],
ARG	338	CD	11	4	6[C], 5[O],
ARG	338	NE	29	4	1[N], 13[C], 15[O],
ARG	338	CZ	44	4	18[O], 25[C], 1[N],
ASP	340	OD1	87	4	1[N], 39[O], 47[C],
ASP	340	OD2	80	4	1[N], 34[O], 45[C],
ASP	340	CG	74	4	1[N], 32[O], 41[C],
VAL	341	CG1	60	4	25[O], 34[C], 1[N],
VAL	341	CG2	83	4	45[C], 37[O], 1[N],
ASN	343	OD1	39	4	21[C], 18[O],
ASN	343	CG	29	4	16[O], 13[C],
ASN	343	ND2	37	4	16[O], 21[C],
GLU	344	OE2	44	4	23[C], 21[O],
GLU	344	OE1	16	4	7[C], 9[O],
GLU	344	CD	25	4	13[O], 12[C],
GLU	344	CG	17	4	10[O], 7[C],
GLU	369	OE1	81	4	1[N], 43[C], 37[O],
GLU	369	OE2	91	4	1[N], 50[C], 40[O],
GLU	369	CD	85	4	37[O], 47[C], 1[N],
GLU	369	CG	68	4	1[N], 37[C], 30[O],
ILE	370	CG2	6	4	6[O],
ILE	370	CG1	7	4	1[C], 6[O],
TRP	371	CG	91	4	1[N], 48[C], 42[O],
TRP	371	CE2	97	4	51[C], 45[O], 1[N],
TRP	371	CD1	94	4	1[N], 51[C], 42[O],
TRP	371	CE3	94	4	42[O], 51[C], 1[N],
TRP	371	CZ3	82	4	1[N], 45[C], 36[O],
TRP	371	CD2	95	4	52[C], 42[O], 1[N],
TRP	371	NE1	96	4	43[O], 52[C], 1[N],
TRP	371	CZ2	90	4	40[O], 49[C], 1[N],
HIS	372	NE2	9	4	7[O], 2[C],
HIS	372	ND1	24	4	12[C], 12[O],
HIS	372	CG	15	4	6[C], 9[O],
HIS	372	CE1	17	4	10[O], 7[C],
HIS	372	CD2	8	4	5[O], 3[C],
MET	387	SD	6	4	4[O], 2[C],
MET	387	CG	6	4	2[C], 4[O],
MET	387	CE	16	4	1[N], 7[C], 8[O],
TYR	389	CE1	50	4	1[N], 26[C], 23[O],
TYR	389	CZ	49	4	21[O], 27[C], 1[N],
TYR	389	CD1	36	4	18[O], 18[C],
TYR	389	CD2	29	4	14[O], 15[C],
TYR	389	CG	30	4	15[O], 15[C],
TYR	389	CE2	43	4	1[N], 21[C], 21[O],
ASP	393	OD1	3	4	3[O],
ASP	393	CG	3	4	3[O],
ASP	393	OD2	6	4	4[O], 2[C],
LEU	431	CD1	2	4	2[O],
SER	434	OG	27	4	1[N], 12[O], 14[C],
HIS	435	NE2	72	4	1[N], 39[C], 32[O],
HIS	435	CE1	60	4	34[C], 25[O], 1[N],
HIS	435	CG	51	4	1[N], 27[C], 23[O],
HIS	435	CD2	62	4	1[N], 27[O], 34[C],
HIS	435	ND1	43	4	22[C], 20[O], 1[N],
ASP	436	OD2	118	4	68[C], 49[O], 1[N],
ASP	436	CG	127	4	1[N], 54[O], 72[C],
ASP	436	OD1	130	4	1[N], 55[O], 74[C],
THR	437	CG2	19	4	10[C], 9[O],
THR	437	OG1	3	4	3[O],
ASP	479	OD2	11	4	3[C], 8[O],
ASP	479	CG	9	4	6[O], 3[C],
ASP	479	OD1	8	4	2[C], 6[O],
ASP	480	CG	77	4	36[O], 41[C],
ASP	480	OD2	68	4	35[C], 33[O],
ASP	480	OD1	83	4	46[C], 37[O],
PRO	481	CD	16	4	5[C], 11[O],
PRO	481	CG	11	4	3[C], 8[O],
CYS	483	SG	2	4	2[O],
ARG	484	CZ	66	4	30[O], 36[C],
ARG	484	CG	12	4	4[C], 8[O],
ARG	484	NE	47	4	23[O], 24[C],
ARG	484	CD	25	4	14[O], 11[C],
Total = 143


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