Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: ACR_B_16(5CSY) / Model_21(5CSY/B) = [8.3]	Download	1569.49	17.02	MKKRQSGVLMHISSLPGAYGIGSFGQSAYDFVDFLVRTKQRYWQILPLGATSYGDSPYQSFSAFAGNTHFIDLDILVEQGLLEASDLEGVDFGSDASEVDYAKIYYARRPLLEKAVKRFFEVGDVKDFEKFAQDNQSWLELFAEYMAIKEYFDNLAWTEWPDADARARKASALESYREQLADKLVYHRVTQYFFFQQWLKLKAYANDNHIEIVGDMPIYVAEDSSDMWANPHLFKTDVNGKATCIAGCPPDEFSVTGQLWGNPIYDWEAMDKDGYKWWIERLRESFKIYDIVRIDHFRGFESYWEIPAGSDTAAPGEWVKGPGYKLFAAVKEELGELNIIAEDLGFMTDEVIELRERTGFPGMKILQFAFNPEDESIDSPHLAPANSVMYTGTHDNNTVLGWYRNEIDDATREYMARYTNRKEYETVVHAMLRTVFSSVSFMAIATMQDLLELDEAARMNFPSTLGGNWSWRMTEDQLTPAVEEGLLDLTTIYRRINENLVDLKK
Complex: GLC_A_9(5CPS) / Model_13(5CPS/A) = [3.1]	Download	820.11	21.64	MKKRQSGVLMHISSLPGAYGIGSFGQSAYDFVDFLVRTKQRYWQILPLGATSYGDSPYQSFSAFAGNTHFIDLDILVEQGLLEASDLEGVDFGSDASEVDYAKIYYARRPLLEKAVKRFFEVGDVKDFEKFAQDNQSWLELFAEYMAIKEYFDNLAWTEWPDADARARKASALESYREQLADKLVYHRVTQYFFFQQWLKLKAYANDNHIEIVGDMPIYVAEDSSDMWANPHLFKTDVNGKATCIAGCPPDEFSVTGQLWGNPIYDWEAMDKDGYKWWIERLRESFKIYDIVRIDHFRGFESYWEIPAGSDTAAPGEWVKGPGYKLFAAVKEELGELNIIAEDLGFMTDEVIELRERTGFPGMKILQFAFNPEDESIDSPHLAPANSVMYTGTHDNNTVLGWYRNEIDDATREYMARYTNRKEYETVVHAMLRTVFSSVSFMAIATMQDLLELDEAARMNFPSTLGGNWSWRMTEDQLTPAVEEGLLDLTTIYRRINENLVDLKK
Consensus [pKd Mean = 5.70]	-	1194 (s=374)	19 (s=2)	MKKRQSGVLMHISSLPGAYGIGSFGQSAYDFVDFLVRTKQRYWQILPLGATSYGDSPYQSFSAFAGNTHFIDLDILVEQGLLEASDLEGVDFGSDASEVDYAKIYYARRPLLEKAVKRFFEVGDVKDFEKFAQDNQSWLELFAEYMAIKEYFDNLAWTEWPDADARARKASALESYREQLADKLVYHRVTQYFFFQQWLKLKAYANDNHIEIVGDMPIYVAEDSSDMWANPHLFKTDVNGKATCIAGCPPDEFSVTGQLWGNPIYDWEAMDKDGYKWWIERLRESFKIYDIVRIDHFRGFESYWEIPAGSDTAAPGEWVKGPGYKLFAAVKEELGELNIIAEDLGFMTDEVIELRERTGFPGMKILQFAFNPEDESIDSPHLAPANSVMYTGTHDNNTVLGWYRNEIDDATREYMARYTNRKEYETVVHAMLRTVFSSVSFMAIATMQDLLELDEAARMNFPSTLGGNWSWRMTEDQLTPAVEEGLLDLTTIYRRINENLVDLKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	46	CD1	2	2	2[O],
LEU	46	CG	2	2	2[O],
LEU	46	CD2	6	2	4[O], 2[C],
PRO	47	CD	6	2	2[C], 4[O],
PRO	47	CG	6	2	2[C], 4[O],
SER	56	OG	16	2	9[C], 7[O],
PRO	57	CG	2	2	2[O],
PRO	57	CD	3	2	1[C], 2[O],
TYR	58	CD1	24	2	14[C], 9[O], 1[N],
TYR	58	CE2	23	2	13[C], 9[O], 1[N],
TYR	58	CE1	24	2	9[O], 14[C], 1[N],
TYR	58	CZ	23	2	13[C], 9[O], 1[N],
TYR	58	CG	23	2	1[N], 13[C], 9[O],
TYR	58	CD2	23	2	1[N], 9[O], 13[C],
GLN	59	CD	8	2	4[O], 4[C],
GLN	59	NE2	12	2	6[C], 6[O],
GLN	59	CG	9	2	5[C], 4[O],
GLN	59	OE1	4	2	2[O], 2[C],
ASP	215	OD2	14	2	5[O], 9[C],
ASP	215	CG	10	2	5[O], 5[C],
ASP	215	OD1	13	2	5[O], 8[C],
PRO	217	CD	5	2	3[C], 2[O],
PRO	217	CG	10	2	4[O], 6[C],
ILE	218	CD1	3	2	1[C], 2[O],
ILE	218	CG2	11	2	5[O], 6[C],
ILE	218	CG1	3	2	2[C], 1[O],
TYR	219	CG	3	2	2[O], 1[C],
TYR	219	CE1	1	2	1[O],
TYR	219	CD1	2	2	1[C], 1[O],
TYR	219	CD2	5	2	3[C], 2[O],
TYR	219	CE2	5	2	2[O], 3[C],
TYR	219	CZ	2	2	1[O], 1[C],
CYS	248	SG	20	2	1[N], 14[C], 5[O],
PRO	249	CG	1	2	1[O],
PRO	249	CD	2	2	2[O],
ASP	251	OD2	23	2	9[O], 14[C],
ASP	251	CG	21	2	9[O], 12[C],
ASP	251	OD1	14	2	6[O], 8[C],
GLU	252	CD	21	2	9[O], 12[C],
GLU	252	OE2	18	2	7[O], 11[C],
GLU	252	OE1	23	2	11[O], 12[C],
GLU	252	CG	19	2	11[C], 8[O],
PHE	253	CE2	26	2	1[N], 9[O], 16[C],
PHE	253	CG	18	2	10[C], 8[O],
PHE	253	CZ	23	2	14[C], 8[O], 1[N],
PHE	253	CD2	23	2	1[N], 8[O], 14[C],
PHE	253	CE1	18	2	8[O], 10[C],
PHE	253	CD1	17	2	9[C], 8[O],
GLN	258	NE2	29	2	10[O], 18[C], 1[N],
GLN	258	CD	32	2	1[N], 20[C], 11[O],
GLN	258	OE1	37	2	1[N], 14[O], 22[C],
GLN	258	CG	15	2	10[C], 5[O],
TRP	260	CZ2	31	2	1[N], 11[O], 19[C],
TRP	260	CZ3	25	2	1[N], 8[O], 16[C],
TRP	260	CG	20	2	14[C], 6[O],
TRP	260	NE1	29	2	11[O], 17[C], 1[N],
TRP	260	CE2	30	2	1[N], 12[O], 17[C],
TRP	260	CE3	24	2	16[C], 7[O], 1[N],
TRP	260	CD2	27	2	17[C], 9[O], 1[N],
TRP	260	CD1	24	2	1[N], 7[O], 16[C],
ASN	262	ND2	9	2	4[O], 5[C],
ASN	262	OD1	4	2	2[C], 2[O],
ASN	262	CG	4	2	2[O], 2[C],
ARG	293	CD	6	2	2[O], 4[C],
ARG	293	CG	3	2	1[C], 2[O],
ARG	293	NE	14	2	1[N], 7[C], 6[O],
ARG	293	CZ	19	2	12[C], 6[O], 1[N],
ASP	295	OD2	25	2	1[N], 15[C], 9[O],
ASP	295	CG	28	2	1[N], 18[C], 9[O],
ASP	295	OD1	30	2	19[C], 10[O], 1[N],
HIS	296	NE2	15	2	1[N], 9[C], 5[O],
HIS	296	CE1	19	2	1[N], 12[C], 6[O],
HIS	296	CG	24	2	1[N], 9[O], 14[C],
HIS	296	CD2	15	2	9[C], 5[O], 1[N],
HIS	296	ND1	28	2	1[N], 18[C], 9[O],
ARG	298	CG	7	2	4[C], 3[O],
ARG	298	NE	2	2	1[O], 1[C],
ARG	298	CD	6	2	3[C], 3[O],
ARG	298	CZ	1	2	1[O],
TRP	318	CZ2	1	2	1[O],
TRP	318	CZ3	1	2	1[O],
GLU	342	CG	26	2	1[N], 9[O], 16[C],
GLU	342	CD	31	2	18[C], 12[O], 1[N],
GLU	342	OE2	33	2	1[N], 12[O], 20[C],
GLU	342	OE1	32	2	11[O], 20[C], 1[N],
ASP	343	CG	2	2	1[C], 1[O],
ASP	343	OD2	1	2	1[O],
ASP	343	OD1	2	2	1[C], 1[O],
LEU	344	CG	27	2	16[C], 10[O], 1[N],
LEU	344	CD2	21	2	12[C], 9[O],
LEU	344	CD1	29	2	17[C], 11[O], 1[N],
PHE	346	CE1	13	2	7[C], 6[O],
PHE	346	CD2	5	2	2[C], 3[O],
PHE	346	CD1	13	2	6[O], 7[C],
PHE	346	CE2	5	2	2[C], 3[O],
PHE	346	CZ	8	2	4[C], 4[O],
PHE	346	CG	11	2	5[C], 6[O],
MET	347	CE	2	2	1[C], 1[O],
MET	347	CG	9	2	4[C], 5[O],
MET	347	SD	8	2	4[C], 4[O],
MET	363	CE	2	2	2[O],
MET	363	SD	2	2	1[O], 1[C],
ILE	365	CG2	6	2	3[C], 3[O],
ILE	365	CG1	9	2	5[C], 4[O],
ILE	365	CD1	13	2	6[O], 7[C],
PHE	368	CD2	22	2	10[O], 12[C],
PHE	368	CD1	21	2	12[C], 9[O],
PHE	368	CE2	25	2	14[C], 11[O],
PHE	368	CZ	27	2	15[C], 12[O],
PHE	368	CE1	22	2	12[C], 10[O],
PHE	368	CG	21	2	9[O], 12[C],
ASN	371	ND2	9	2	4[O], 5[C],
ASN	371	OD1	3	2	2[O], 1[C],
ASN	371	CG	7	2	4[O], 3[C],
PRO	372	CG	5	2	2[C], 3[O],
PRO	372	CD	4	2	2[C], 2[O],
SER	376	OG	5	2	3[O], 2[C],
ILE	377	CG2	2	2	2[O],
ILE	377	CG1	7	2	4[C], 3[O],
ILE	377	CD1	6	2	3[C], 3[O],
ASP	378	CG	10	2	6[C], 4[O],
ASP	378	OD2	12	2	6[O], 6[C],
ASP	378	OD1	9	2	6[C], 3[O],
THR	393	OG1	17	2	1[N], 10[C], 6[O],
THR	393	CG2	6	2	3[O], 2[C], 1[N],
HIS	394	CE1	23	2	1[N], 8[O], 14[C],
HIS	394	CG	15	2	1[N], 6[O], 8[C],
HIS	394	ND1	15	2	1[N], 9[C], 5[O],
HIS	394	CD2	21	2	7[O], 13[C], 1[N],
HIS	394	NE2	26	2	16[C], 9[O], 1[N],
ASP	395	CG	35	2	1[N], 22[C], 12[O],
ASP	395	OD2	38	2	1[N], 15[O], 22[C],
ASP	395	OD1	31	2	1[N], 11[O], 19[C],
ASN	396	OD1	4	2	2[C], 2[O],
ASN	396	CG	5	2	2[O], 3[C],
ASN	396	ND2	12	2	4[O], 8[C],
ASN	460	ND2	23	2	15[C], 7[O], 1[N],
ASN	460	CG	14	2	6[O], 8[C],
ASN	460	OD1	9	2	5[C], 4[O],
PRO	462	CG	34	2	11[O], 22[C], 1[N],
PRO	462	CD	15	2	8[C], 6[O], 1[N],
SER	463	OG	1	2	1[O],
TRP	469	NE1	6	2	2[C], 4[O],
TRP	469	CE2	8	2	4[O], 4[C],
TRP	469	CE3	7	2	4[O], 3[C],
TRP	469	CZ3	12	2	6[O], 6[C],
TRP	469	CD2	6	2	2[C], 4[O],
TRP	469	CZ2	19	2	11[C], 8[O],
Total = 148


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