Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C3_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 C3_S1
Complex: YDR_A_8(3QT9) / Model_7(3QT9/A) = [6.6]	Download	390.47	-3.27	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR
Complex: DMJ_A_10(3QRY) / Model_22(3QRY/A) = [4.2]	Download	259.95	4.20	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR
Complex: MAN_A_2(5M7I) / Model_4(5M7I/A) = [4.2]	Download	280.72	4.20	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR
Complex: EDO_A_9(3ON6) / Model_9(3ON6/A) = [3.6]	Download	185.67	4.20	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR
Complex: BMA_A_3(5M7I) / Model_4(5M7I/A) = [3.6]	Download	437.69	-3.27	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR
Consensus [pKd Mean = 4.44]	-	310 (s=91)	1 (s=3)	MFERGNCTMIYSKEIVREWLDEVAERAKDHPEWVDVFEHCYTDTLDNTVEILEDGSTFVLTGDIPAMWLRDSTAQLRPYLHVAKRDALLRQTIAGLVKRQMTLVLKDPYANSFNIEENWKGHHETDHTDLNGWIWERKYEVDSLCYPLQLAYLLWKETGETSQFDETFVAATKEILHLWTVEQDHKNSPYRFVRDTDRKEDTLVNDGFGPDFAVTGMTWSAFRPSDDCCQYSYLIPSNMFAVVVLGYVQEIFAALNLADSQSVIADAKRLQDEIQEGIENYAYTTNSKGEKIYAFEVDGLGNASIMDDPNVPSLLAAPYLGYCSIDDEVYQATRRTILSSENPYFYQGEYASGLGSSHTFYRYIWPIALSIQGLTTRDKAEKKFLLDQLVACDGGTGVMHESFHVDDPTLYSREWFSWANMMFCELVLDYLDIR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	61	CG2	35	5	20[C], 1[N], 13[O], 1[S],
THR	61	OG1	26	5	10[O], 1[N], 15[C],
ASP	63	CG	3	5	3[O],
ASP	63	OD1	8	5	5[C], 3[O],
ASP	63	OD2	7	5	3[O], 1[N], 3[C],
ILE	64	CG1	40	5	12[O], 1[S], 26[C], 1[N],
ILE	64	CD1	58	5	32[C], 1[N], 24[O], 1[S],
ILE	64	CG2	33	5	1[S], 12[O], 1[N], 19[C],
TRP	68	CE3	38	5	1[N], 24[C], 1[S], 12[O],
TRP	68	CE2	52	5	1[S], 22[O], 1[N], 28[C],
TRP	68	CD1	46	5	1[S], 18[O], 1[N], 26[C],
TRP	68	CZ3	40	5	26[C], 1[N], 12[O], 1[S],
TRP	68	CG	43	5	24[C], 1[N], 17[O], 1[S],
TRP	68	NE1	52	5	1[S], 22[O], 1[N], 28[C],
TRP	68	CD2	45	5	1[N], 26[C], 1[S], 17[O],
TRP	68	CZ2	59	5	1[S], 25[O], 1[N], 32[C],
ARG	70	CD	36	5	1[N], 19[C], 16[O],
ARG	70	CZ	40	5	17[O], 1[S], 21[C], 1[N],
ARG	70	NE	39	5	1[S], 17[O], 1[N], 20[C],
ARG	70	CG	30	5	13[O], 17[C],
ASP	71	OD2	41	5	17[O], 1[S], 22[C], 1[N],
ASP	71	OD1	41	5	1[S], 17[O], 1[N], 22[C],
ASP	71	CG	40	5	17[O], 1[S], 21[C], 1[N],
GLN	75	NE2	3	5	2[O], 1[C],
GLN	75	CD	4	5	4[O],
GLN	75	OE1	6	5	3[O], 3[C],
ASN	111	ND2	41	5	1[N], 26[C], 1[S], 13[O],
ASN	111	OD1	5	5	2[C], 3[O],
ASN	111	CG	16	5	10[C], 6[O],
SER	112	OG	11	5	7[C], 4[O],
HIS	123	ND1	23	5	10[O], 1[S], 12[C],
HIS	123	NE2	22	5	12[C], 10[O],
HIS	123	CG	21	5	9[O], 12[C],
HIS	123	CD2	21	5	12[C], 9[O],
HIS	123	CE1	23	5	12[C], 1[S], 10[O],
GLU	124	CD	4	5	2[C], 2[O],
GLU	124	OE2	4	5	2[O], 2[C],
GLU	124	CG	6	5	4[C], 2[O],
ASP	126	CG	2	5	2[O],
ASP	126	OD2	3	5	2[O], 1[C],
ASP	126	OD1	3	5	2[O], 1[C],
TRP	135	CZ2	1	5	1[O],
TRP	135	CG	1	5	1[O],
TRP	135	CD1	13	5	3[O], 10[C],
TRP	135	CD2	1	5	1[O],
TRP	135	CE2	6	5	5[C], 1[O],
TRP	135	NE1	17	5	13[C], 4[O],
GLU	136	OE2	45	5	1[N], 28[C], 1[S], 15[O],
GLU	136	CD	26	5	16[C], 9[O], 1[S],
GLU	136	CG	15	5	5[O], 10[C],
GLU	136	OE1	26	5	14[C], 1[S], 11[O],
LYS	138	CD	21	5	8[O], 1[S], 12[C],
LYS	138	CE	23	5	12[C], 1[S], 10[O],
LYS	138	CG	11	5	5[O], 6[C],
LYS	138	NZ	24	5	10[O], 1[S], 13[C],
GLU	140	CG	3	5	3[O],
GLU	140	OE2	23	5	14[C], 8[O], 1[S],
GLU	140	OE1	29	5	11[O], 1[S], 17[C],
GLU	140	CD	17	5	1[S], 7[O], 9[C],
ASP	142	OD2	7	5	5[O], 2[C],
ASP	142	OD1	6	5	1[C], 5[O],
ASP	142	CG	5	5	5[O],
SER	143	OG	3	5	3[O],
TYR	146	CE1	2	5	2[O],
TYR	146	CZ	1	5	1[O],
TYR	146	CE2	2	5	2[O],
PHE	192	CE1	2	5	2[O],
PHE	192	CZ	3	5	1[C], 2[O],
PHE	192	CE2	2	5	2[O],
ARG	194	CZ	19	5	10[C], 9[O],
ARG	194	CG	3	5	1[C], 2[O],
ARG	194	NE	14	5	6[O], 8[C],
ARG	194	CD	11	5	6[C], 5[O],
ASP	197	OD1	6	5	3[O], 3[C],
ASP	197	CG	6	5	3[O], 3[C],
ASP	197	OD2	7	5	4[O], 3[C],
ARG	198	CD	5	5	3[O], 2[C],
ARG	198	CG	2	5	2[O],
ARG	198	NE	11	5	6[O], 5[C],
ARG	198	CZ	15	5	7[O], 8[C],
GLU	200	OE1	2	5	2[O],
ASP	201	OD1	23	5	1[S], 10[O], 12[C],
ASP	201	OD2	19	5	9[O], 10[C],
ASP	201	CG	19	5	9[O], 10[C],
PHE	222	CE1	2	5	2[O],
PHE	222	CG	2	5	2[O],
PHE	222	CZ	2	5	2[O],
PHE	222	CD2	2	5	2[O],
PHE	222	CD1	2	5	2[O],
PHE	222	CE2	2	5	2[O],
PRO	224	CD	4	5	2[O], 2[C],
PRO	224	CG	10	5	4[C], 6[O],
SER	225	OG	19	5	9[O], 1[S], 9[C],
ASP	226	CG	60	5	32[C], 1[N], 26[O], 1[S],
ASP	226	OD2	59	5	25[O], 1[S], 32[C], 1[N],
ASP	226	OD1	59	5	1[N], 32[C], 1[S], 25[O],
ASP	227	CG	17	5	7[O], 1[S], 9[C],
ASP	227	OD2	9	5	2[C], 1[S], 6[O],
ASP	227	OD1	30	5	19[C], 1[S], 10[O],
ASP	308	CG	2	5	2[O],
ASP	308	OD1	4	5	2[C], 2[O],
ASP	308	OD2	9	5	4[C], 5[O],
PRO	309	CG	4	5	4[O],
ASN	310	ND2	32	5	1[N], 16[C], 1[S], 14[O],
ASN	310	OD1	39	5	16[O], 1[S], 21[C], 1[N],
ASN	310	CG	30	5	1[N], 15[C], 1[S], 13[O],
PRO	312	CD	1	5	1[O],
SER	356	OG	9	5	5[O], 4[C],
HIS	358	CD2	51	5	20[O], 1[S], 29[C], 1[N],
HIS	358	ND1	49	5	28[C], 1[N], 19[O], 1[S],
HIS	358	CE1	54	5	1[S], 22[O], 1[N], 30[C],
HIS	358	NE2	60	5	26[O], 1[S], 32[C], 1[N],
HIS	358	CG	48	5	18[O], 1[S], 28[C], 1[N],
THR	359	CG2	5	5	3[O], 2[C],
TRP	365	CE3	22	5	9[O], 12[C], 1[N],
TRP	365	CE2	16	5	9[C], 1[N], 6[O],
TRP	365	NE1	6	5	4[O], 2[C],
TRP	365	CZ2	26	5	14[C], 1[N], 10[O], 1[S],
TRP	365	CD2	14	5	6[O], 8[C],
TRP	365	CD1	4	5	4[O],
TRP	365	CG	4	5	4[O],
TRP	365	CZ3	38	5	1[S], 17[O], 1[N], 19[C],
ILE	367	CG1	3	5	3[O],
ILE	367	CD1	21	5	11[O], 10[C],
ILE	367	CG2	3	5	3[O],
GLU	401	OE1	40	5	17[O], 1[S], 21[C], 1[N],
GLU	401	CG	29	5	16[C], 1[N], 11[O], 1[S],
GLU	401	CD	39	5	21[C], 1[N], 16[O], 1[S],
GLU	401	OE2	32	5	15[C], 1[N], 15[O], 1[S],
ARG	413	CG	28	5	13[O], 1[S], 13[C], 1[N],
ARG	413	CZ	44	5	18[O], 1[S], 24[C], 1[N],
ARG	413	CD	40	5	1[S], 14[O], 1[N], 24[C],
ARG	413	NE	41	5	1[N], 23[C], 1[S], 16[O],
PHE	416	CZ	41	5	17[O], 1[S], 22[C], 1[N],
PHE	416	CE2	38	5	17[O], 1[N], 20[C],
PHE	416	CD2	36	5	15[O], 20[C], 1[N],
PHE	416	CD1	37	5	16[O], 1[N], 20[C],
PHE	416	CE1	41	5	1[S], 17[O], 1[N], 22[C],
PHE	416	CG	32	5	12[O], 19[C], 1[N],
TRP	418	CZ3	39	5	20[C], 1[N], 17[O], 1[S],
TRP	418	CD1	8	5	7[O], 1[C],
TRP	418	CE2	22	5	10[C], 12[O],
TRP	418	CE3	38	5	20[C], 1[N], 17[O],
TRP	418	CZ2	23	5	11[C], 12[O],
TRP	418	NE1	10	5	3[C], 7[O],
TRP	418	CG	26	5	12[O], 14[C],
TRP	418	CD2	35	5	1[N], 18[C], 16[O],
Total = 147


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