Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: DHB_B_4(1EOB) / Model_4(1EOB/B) = [3.4]	Download	443.01	22.73	MSQHSWGAYAQRNTDDHPPAYTPGYKTSVLRSPKNALISINETLTEVTAPHFSSNLFGPKDNDLILNYAKDGLPIGESVIVYGYVRDQFGRPVKNALLEVWQANASGRYRHPNDKFIGAMDPNFGGCGRTLTDENGFYIFRTIKPGPYPWRNRINEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDTCPILKTIPSEDQRRALIALEDKNNFIEADSRCYRFDITLRGRRATYFENDLT
Complex: 4NC_B_4(1EOC) / Model_5(1EOC/B) = [3.2]	Download	594.62	22.73	MSQHSWGAYAQRNTDDHPPAYTPGYKTSVLRSPKNALISINETLTEVTAPHFSSNLFGPKDNDLILNYAKDGLPIGESVIVYGYVRDQFGRPVKNALLEVWQANASGRYRHPNDKFIGAMDPNFGGCGRTLTDENGFYIFRTIKPGPYPWRNRINEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDTCPILKTIPSEDQRRALIALEDKNNFIEADSRCYRFDITLRGRRATYFENDLT
Complex: CAQ_B_4(2BUY) / Model_227(2BUY/B) = [3.2]	Download	729.29	34.60	MSQHSWGAYAQRNTDDHPPAYTPGYKTSVLRSPKNALISINETLTEVTAPHFSSNLFGPKDNDLILNYAKDGLPIGESVIVYGYVRDQFGRPVKNALLEVWQANASGRYRHPNDKFIGAMDPNFGGCGRTLTDENGFYIFRTIKPGPYPWRNRINEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDTCPILKTIPSEDQRRALIALEDKNNFIEADSRCYRFDITLRGRRATYFENDLT
Consensus [pKd Mean = 3.27]	-	588 (s=116)	26 (s=5)	MSQHSWGAYAQRNTDDHPPAYTPGYKTSVLRSPKNALISINETLTEVTAPHFSSNLFGPKDNDLILNYAKDGLPIGESVIVYGYVRDQFGRPVKNALLEVWQANASGRYRHPNDKFIGAMDPNFGGCGRTLTDENGFYIFRTIKPGPYPWRNRINEWRPAHIHFSLIADGWAQRLISQFYFEGDTLIDTCPILKTIPSEDQRRALIALEDKNNFIEADSRCYRFDITLRGRRATYFENDLT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	25	C	1	3	1[O],
TYR	25	CD2	10	3	1[N], 4[O], 5[C],
TYR	25	CG	10	3	5[C], 4[O], 1[N],
TYR	25	CE2	13	3	1[N], 8[C], 4[O],
TYR	25	CA	4	3	4[O],
TYR	25	CE1	23	3	5[O], 17[C], 1[N],
TYR	25	CD1	14	3	9[C], 4[O], 1[N],
TYR	25	CB	6	3	1[C], 4[O], 1[N],
TYR	25	CZ	23	3	1[N], 6[O], 16[C],
LYS	26	N	1	3	1[O],
THR	27	OG1	13	3	8[C], 4[O], 1[N],
THR	27	CA	6	3	1[N], 4[O], 1[C],
THR	27	C	4	3	4[O],
THR	27	CB	8	3	1[N], 3[C], 4[O],
THR	27	CG2	8	3	3[C], 4[O], 1[N],
THR	27	N	6	3	1[N], 4[O], 1[C],
SER	28	N	2	3	2[O],
TRP	101	C	1	3	1[O],
TRP	101	CD2	1	3	1[O],
TRP	101	CZ2	3	3	3[O],
TRP	101	CG	1	3	1[O],
TRP	101	O	3	3	3[O],
TRP	101	NE1	15	3	9[C], 6[O],
TRP	101	CE2	4	3	1[C], 3[O],
TRP	101	CD1	9	3	3[C], 6[O],
GLN	102	C	3	3	3[O],
GLN	102	O	1	3	1[O],
GLN	102	CA	3	3	3[O],
GLN	102	N	1	3	1[O],
ALA	103	CB	7	3	3[C], 4[O],
ALA	103	CA	3	3	3[O],
ALA	103	N	5	3	4[O], 1[C],
GLY	107	O	2	3	2[O],
TYR	109	N	1	3	1[O],
TYR	109	CD2	24	3	18[C], 6[O],
TYR	109	CA	1	3	1[O],
TYR	109	CG	18	3	12[C], 6[O],
TYR	109	CB	9	3	6[C], 3[O],
TYR	109	CE2	24	3	6[O], 18[C],
TYR	109	CE1	22	3	6[O], 16[C],
TYR	109	CD1	17	3	6[O], 11[C],
TYR	109	CZ	24	3	6[O], 18[C],
ASP	114	CG	2	3	2[C],
ASP	114	OD2	4	3	2[O], 2[C],
ASP	114	OD1	4	3	1[O], 3[C],
ASP	114	CB	1	3	1[C],
GLY	146	O	2	3	2[O],
PRO	147	C	2	3	2[O],
PRO	147	O	2	3	2[O],
TYR	148	C	17	3	14[C], 3[O],
TYR	148	CA	18	3	4[O], 14[C],
TYR	148	CD2	28	3	8[O], 19[C], 1[N],
TYR	148	CE1	18	3	14[C], 4[O],
TYR	148	CE2	28	3	8[O], 19[C], 1[N],
TYR	148	N	10	3	7[C], 3[O],
TYR	148	CG	24	3	18[C], 6[O],
TYR	148	CB	24	3	18[C], 6[O],
TYR	148	CD1	20	3	14[C], 6[O],
TYR	148	O	21	3	16[C], 5[O],
TYR	148	CZ	24	3	6[O], 18[C],
PRO	149	C	13	3	11[C], 2[O],
PRO	149	O	15	3	12[C], 3[O],
PRO	149	N	12	3	10[C], 2[O],
PRO	149	CA	6	3	2[O], 4[C],
TRP	150	O	8	3	6[C], 2[O],
TRP	150	NE1	29	3	19[C], 9[O], 1[N],
TRP	150	CD1	29	3	9[O], 19[C], 1[N],
TRP	150	CE2	29	3	1[N], 19[C], 9[O],
TRP	150	CA	21	3	1[N], 16[C], 4[O],
TRP	150	CD2	30	3	1[N], 10[O], 19[C],
TRP	150	CB	30	3	10[O], 19[C], 1[N],
TRP	150	N	17	3	13[C], 4[O],
TRP	150	C	13	3	2[O], 10[C], 1[N],
TRP	150	CZ3	29	3	1[N], 19[C], 9[O],
TRP	150	CG	30	3	19[C], 10[O], 1[N],
TRP	150	CE3	29	3	1[N], 9[O], 19[C],
TRP	150	CZ2	29	3	9[O], 19[C], 1[N],
ARG	151	N	13	3	1[N], 2[O], 10[C],
ARG	151	CA	5	3	2[O], 3[C],
ARG	151	C	7	3	1[N], 4[C], 2[O],
ARG	151	O	8	3	2[O], 5[C], 1[N],
ASN	152	CG	4	3	1[C], 2[O], 1[N],
ASN	152	CA	2	3	2[O],
ASN	152	N	4	3	2[O], 2[C],
ASN	152	OD1	6	3	1[C], 4[O], 1[N],
ASN	152	CB	6	3	3[C], 2[O], 1[N],
TRP	157	C	7	3	3[O], 4[C],
ARG	158	O	8	3	5[C], 3[O],
ARG	158	CG	30	3	19[C], 10[O], 1[N],
ARG	158	NE	30	3	1[N], 19[C], 10[O],
ARG	158	CD	30	3	1[N], 10[O], 19[C],
ARG	158	CZ	30	3	19[C], 10[O], 1[N],
ARG	158	CA	21	3	16[C], 5[O],
ARG	158	C	12	3	8[C], 4[O],
ARG	158	CB	26	3	1[N], 6[O], 19[C],
ARG	158	N	17	3	4[O], 13[C],
PRO	159	N	4	3	1[C], 3[O],
PRO	159	CD	4	3	1[C], 3[O],
PRO	159	C	3	3	3[O],
PRO	159	O	11	3	5[O], 6[C],
ALA	160	C	1	3	1[O],
HIS	161	C	5	3	5[O],
HIS	161	NE2	27	3	1[N], 19[C], 7[O],
HIS	161	CA	5	3	5[O],
HIS	161	CE1	24	3	18[C], 6[O],
HIS	161	ND1	23	3	17[C], 6[O],
HIS	161	N	5	3	5[O],
HIS	161	CG	17	3	6[O], 11[C],
HIS	161	CB	11	3	6[O], 5[C],
HIS	161	O	6	3	6[O],
HIS	161	CD2	24	3	18[C], 6[O],
ILE	162	O	2	3	2[O],
ILE	162	N	3	3	3[O],
ILE	162	CA	1	3	1[O],
ILE	162	C	2	3	2[O],
HIS	163	CB	9	3	3[C], 6[O],
HIS	163	CD2	23	3	17[C], 6[O],
HIS	163	CG	17	3	6[O], 11[C],
HIS	163	CA	4	3	4[O],
HIS	163	ND1	26	3	17[C], 8[O], 1[N],
HIS	163	CE1	28	3	8[O], 19[C], 1[N],
HIS	163	NE2	28	3	1[N], 19[C], 8[O],
HIS	163	N	4	3	4[O],
SER	177	O	2	3	2[O],
GLN	178	CD	27	3	8[O], 18[C], 1[N],
GLN	178	NE2	29	3	1[N], 18[C], 10[O],
GLN	178	CB	7	3	4[C], 3[O],
GLN	178	CG	14	3	8[C], 6[O],
GLN	178	OE1	28	3	1[N], 8[O], 19[C],
GLN	178	CA	2	3	2[O],
TYR	180	CE2	3	3	3[O],
TYR	180	CZ	3	3	3[O],
CYS	190	SG	5	3	2[O], 3[C],
ILE	192	CA	8	3	1[N], 5[C], 2[O],
ILE	192	CB	24	3	1[N], 16[C], 7[O],
ILE	192	N	3	3	2[O], 1[N],
ILE	192	CG1	28	3	18[C], 9[O], 1[N],
ILE	192	CD1	30	3	1[N], 19[C], 10[O],
ILE	192	CG2	21	3	1[N], 13[C], 7[O],
Total = 139


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