Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: TMP_C_3(1CY2) / Model_4(1CY2/A) = [4.2]	Download	780.20	2.91	MKRCDTVATATKKKKSTVKKNLVIVESPAKAKTIEKYLGRNYKVLASVGHIRDLKKSSMSVDIENNYEPQYINIRGKGPLINDLKKEAKKANKVFLASDPDREGEAISWHLAHILNLDENDANRVVFNEITKDAVKNAFKEPRKIDMDLVDAQQARRILDRLVGYSISPILWKKVKKGLSAGRVQSIALKLIIDRENEINAFQPEEYWTVDAVFKKGTKQFHASFYGVDGKKMKLTSNNEVKEVLSRLTSKDFSVDQVDKKERKRNAPLPYTTSSMQMDAANKINFRTRKTMMVAQQLYEGINIGSGVQGLITYMRTDSTRISPVAQNEAASFITDRFGSKYSKHGSKVKNASGAQDAHEAIRPSSVFNTPESIAKYLDKDQLKLYTLIWNRFVASQMTAAVFDTMAVKLSQKGVQFAANGSQVKFDGYLAIYNDSDKNKMLPDMVVGDVVKQVNSKPEQHFTQPPARYSEATLIKTLEENGVGRPSTYAPTIETIQKRYYVRLAAKRFEPTELGEIVNKLIVEYFPDIVNVTFTAEMEGKLDDVEVGKEQWRRVIDAFYKPFSKEVAKAEEEMEKIQIKDEPAGFDCEVCGSPMVIKLGRFGKFYACSNFPDCHHTQAIVKEIGVECPSCHQGQIIERKTKRNRLFYGCNRYPECEFTSWDKPVGRDCPKCGNFLMEKKVRGGGKQVVCSKGDYEEEKIK
Complex: T3P_C_3(1CY8) / Model_6(1CY8/A) = [4.0]	Download	865.79	1.91	MKRCDTVATATKKKKSTVKKNLVIVESPAKAKTIEKYLGRNYKVLASVGHIRDLKKSSMSVDIENNYEPQYINIRGKGPLINDLKKEAKKANKVFLASDPDREGEAISWHLAHILNLDENDANRVVFNEITKDAVKNAFKEPRKIDMDLVDAQQARRILDRLVGYSISPILWKKVKKGLSAGRVQSIALKLIIDRENEINAFQPEEYWTVDAVFKKGTKQFHASFYGVDGKKMKLTSNNEVKEVLSRLTSKDFSVDQVDKKERKRNAPLPYTTSSMQMDAANKINFRTRKTMMVAQQLYEGINIGSGVQGLITYMRTDSTRISPVAQNEAASFITDRFGSKYSKHGSKVKNASGAQDAHEAIRPSSVFNTPESIAKYLDKDQLKLYTLIWNRFVASQMTAAVFDTMAVKLSQKGVQFAANGSQVKFDGYLAIYNDSDKNKMLPDMVVGDVVKQVNSKPEQHFTQPPARYSEATLIKTLEENGVGRPSTYAPTIETIQKRYYVRLAAKRFEPTELGEIVNKLIVEYFPDIVNVTFTAEMEGKLDDVEVGKEQWRRVIDAFYKPFSKEVAKAEEEMEKIQIKDEPAGFDCEVCGSPMVIKLGRFGKFYACSNFPDCHHTQAIVKEIGVECPSCHQGQIIERKTKRNRLFYGCNRYPECEFTSWDKPVGRDCPKCGNFLMEKKVRGGGKQVVCSKGDYEEEKIK
Consensus [pKd Mean = 4.10]	-	822 (s=42)	2 (s=0)	MKRCDTVATATKKKKSTVKKNLVIVESPAKAKTIEKYLGRNYKVLASVGHIRDLKKSSMSVDIENNYEPQYINIRGKGPLINDLKKEAKKANKVFLASDPDREGEAISWHLAHILNLDENDANRVVFNEITKDAVKNAFKEPRKIDMDLVDAQQARRILDRLVGYSISPILWKKVKKGLSAGRVQSIALKLIIDRENEINAFQPEEYWTVDAVFKKGTKQFHASFYGVDGKKMKLTSNNEVKEVLSRLTSKDFSVDQVDKKERKRNAPLPYTTSSMQMDAANKINFRTRKTMMVAQQLYEGINIGSGVQGLITYMRTDSTRISPVAQNEAASFITDRFGSKYSKHGSKVKNASGAQDAHEAIRPSSVFNTPESIAKYLDKDQLKLYTLIWNRFVASQMTAAVFDTMAVKLSQKGVQFAANGSQVKFDGYLAIYNDSDKNKMLPDMVVGDVVKQVNSKPEQHFTQPPARYSEATLIKTLEENGVGRPSTYAPTIETIQKRYYVRLAAKRFEPTELGEIVNKLIVEYFPDIVNVTFTAEMEGKLDDVEVGKEQWRRVIDAFYKPFSKEVAKAEEEMEKIQIKDEPAGFDCEVCGSPMVIKLGRFGKFYACSNFPDCHHTQAIVKEIGVECPSCHQGQIIERKTKRNRLFYGCNRYPECEFTSWDKPVGRDCPKCGNFLMEKKVRGGGKQVVCSKGDYEEEKIK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	50	NE2	2	2	1[O], 1[C],
PRO	100	CG	4	2	3[C], 1[O],
PRO	100	CD	2	2	1[O], 1[C],
ASP	101	OD1	24	2	5[O], 16[C], 3[N],
ASP	101	CG	32	2	4[N], 20[C], 8[O],
ASP	101	OD2	30	2	7[O], 19[C], 4[N],
ARG	102	NE	42	2	4[N], 20[C], 16[O], 2[P],
ARG	102	CD	42	2	2[P], 16[O], 4[N], 20[C],
ARG	102	CG	42	2	2[P], 16[O], 4[N], 20[C],
ARG	102	CZ	40	2	19[C], 4[N], 2[P], 15[O],
GLU	103	CD	11	2	2[O], 7[C], 2[N],
GLU	103	CG	12	2	2[O], 2[N], 8[C],
GLU	103	OE1	11	2	2[O], 7[C], 2[N],
GLU	103	OE2	9	2	1[O], 2[N], 6[C],
GLU	105	CG	2	2	2[O],
GLU	105	CD	2	2	2[O],
GLU	105	OE1	6	2	4[O], 1[P], 1[C],
ILE	107	CD1	1	2	1[C],
ASP	146	CG	6	2	4[O], 2[P],
ASP	146	OD1	1	2	1[O],
ASP	146	OD2	8	2	2[P], 6[O],
LEU	149	CD2	30	2	2[N], 13[C], 2[P], 13[O],
LEU	149	CD1	18	2	2[P], 10[O], 6[C],
LEU	149	CG	18	2	7[C], 9[O], 2[P],
GLN	153	OE1	17	2	10[C], 3[N], 4[O],
GLN	153	CG	15	2	4[O], 2[N], 9[C],
GLN	153	NE2	24	2	15[C], 4[N], 5[O],
GLN	153	CD	18	2	11[C], 3[N], 4[O],
GLN	154	NE2	1	2	1[O],
ARG	156	CD	19	2	4[O], 12[C], 3[N],
ARG	156	CG	12	2	6[C], 3[N], 3[O],
ARG	156	NE	23	2	5[O], 14[C], 4[N],
ARG	156	CZ	25	2	4[N], 15[C], 6[O],
ASP	160	OD2	2	2	1[O], 1[N],
TYR	314	CD1	1	2	1[O],
TYR	314	CZ	8	2	6[C], 2[O],
TYR	314	CE2	14	2	11[C], 3[O],
TYR	314	CD2	4	2	2[O], 2[C],
TYR	314	CG	2	2	1[O], 1[C],
TYR	314	CE1	2	2	1[O], 1[C],
ARG	316	NE	9	2	7[C], 1[N], 1[O],
ARG	316	CD	18	2	10[C], 3[N], 5[O],
ARG	316	CZ	12	2	2[O], 8[C], 2[N],
ARG	316	CG	9	2	2[O], 6[C], 1[N],
THR	317	OG1	4	2	2[C], 2[O],
THR	317	CG2	1	2	1[O],
ASP	318	CG	14	2	4[O], 9[C], 1[N],
ASP	318	OD1	16	2	1[N], 9[C], 6[O],
ASP	318	OD2	15	2	5[O], 2[N], 8[C],
HIS	359	ND1	22	2	2[P], 11[O], 1[N], 8[C],
HIS	359	CD2	22	2	12[O], 2[P], 8[C],
HIS	359	CG	19	2	8[C], 2[P], 9[O],
HIS	359	CE1	24	2	2[P], 12[O], 9[C], 1[N],
HIS	359	NE2	26	2	12[O], 2[P], 1[N], 11[C],
ARG	485	CD	25	2	4[N], 15[C], 6[O],
ARG	485	CG	31	2	8[O], 4[N], 19[C],
ARG	485	CZ	21	2	7[O], 12[C], 2[N],
ARG	485	NE	30	2	10[O], 16[C], 4[N],
PRO	486	CD	28	2	7[O], 18[C], 3[N],
PRO	486	CG	22	2	14[C], 3[N], 5[O],
SER	487	OG	33	2	20[C], 4[N], 9[O],
THR	488	CG2	21	2	5[O], 12[C], 4[N],
THR	488	OG1	16	2	9[C], 3[N], 4[O],
PRO	491	CG	3	2	2[C], 1[O],
GLU	539	OE2	9	2	3[O], 2[N], 4[C],
GLU	539	CD	12	2	4[N], 5[C], 3[O],
GLU	539	OE1	20	2	4[N], 12[C], 4[O],
GLU	539	CG	5	2	2[O], 2[C], 1[N],
LEU	542	CG	8	2	3[C], 2[N], 3[O],
LEU	542	CD1	10	2	3[O], 3[N], 4[C],
LEU	542	CD2	1	2	1[O],
ASP	543	CG	28	2	12[C], 2[N], 2[P], 12[O],
ASP	543	OD1	33	2	14[C], 3[N], 14[O], 2[P],
ASP	543	OD2	22	2	10[O], 2[P], 2[N], 8[C],
GLU	546	CD	33	2	13[O], 2[P], 3[N], 15[C],
GLU	546	OE2	32	2	13[O], 2[P], 3[N], 14[C],
GLU	546	OE1	38	2	4[N], 17[C], 15[O], 2[P],
GLU	546	CG	26	2	10[C], 2[N], 12[O], 2[P],
VAL	547	CG2	4	2	3[O], 1[P],
VAL	547	CG1	12	2	2[P], 8[O], 2[C],
Total = 80


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