Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ATP_B_5(5TKY) / Model_33(5TKY/B) = [8.6]	Download	907.51	3.91	MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ
Complex: ADP_A_2(2V7Y) / Model_6(2V7Y/A) = [7.8]	Download	1023.39	6.76	MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ
Consensus [pKd Mean = 8.20]	-	965 (s=57)	5 (s=1)	MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	59	OD1	20	2	5[P], 15[O],
ASP	59	OD2	19	2	5[P], 14[O],
ASP	59	CG	19	2	5[P], 14[O],
LEU	60	CG	1	2	1[O],
LEU	60	CD1	1	2	1[O],
THR	62	OG1	15	2	11[O], 4[P],
THR	62	CG2	15	2	12[O], 3[P],
THR	63	CG2	37	2	20[O], 11[C], 1[N], 5[P],
THR	63	OG1	39	2	10[C], 23[O], 5[P], 1[N],
ASN	64	CG	36	2	12[C], 19[O], 4[P], 1[N],
ASN	64	OD1	30	2	10[C], 16[O], 4[P],
ASN	64	ND2	41	2	13[C], 20[O], 4[P], 4[N],
SER	65	OG	7	2	5[O], 2[P],
THR	86	OG1	9	2	2[C], 5[O], 1[P], 1[N],
THR	86	CG2	8	2	5[O], 1[C], 2[P],
SER	89	OG	11	2	2[P], 9[O],
LYS	106	NZ	9	2	6[C], 3[O],
LYS	106	CE	4	2	2[C], 2[O],
LYS	121	NZ	13	2	3[P], 10[O],
LYS	121	CE	12	2	9[O], 3[P],
LYS	121	CD	13	2	3[P], 10[O],
LYS	121	CG	7	2	2[P], 5[O],
ARG	122	CG	2	2	2[O],
ARG	122	CZ	1	2	1[O],
ARG	122	NE	1	2	1[O],
ARG	122	CD	1	2	1[O],
THR	192	OG1	3	2	3[O],
PRO	194	CD	4	2	1[P], 3[O],
PRO	194	CG	5	2	1[P], 4[O],
PHE	197	CE1	2	2	2[O],
PHE	197	CZ	1	2	1[O],
GLU	222	OE1	14	2	10[O], 4[P],
GLU	222	CD	11	2	8[O], 3[P],
GLU	222	OE2	11	2	3[P], 8[O],
GLU	222	CG	6	2	5[O], 1[P],
ASP	244	OD1	21	2	16[O], 5[P],
ASP	244	CG	16	2	5[P], 11[O],
ASP	244	OD2	16	2	5[P], 11[O],
LEU	245	CD2	1	2	1[O],
LEU	245	CG	9	2	3[C], 6[O],
LEU	245	CD1	2	2	2[O],
THR	249	OG1	16	2	4[P], 12[O],
THR	249	CG2	12	2	3[P], 9[O],
ASP	251	OD2	3	2	3[O],
ASP	251	CG	1	2	1[O],
GLU	276	OE1	3	2	1[C], 2[O],
GLU	276	CD	7	2	4[O], 3[C],
GLU	276	OE2	8	2	4[O], 4[C],
GLU	276	CG	8	2	3[O], 5[C],
PHE	278	CG	6	2	2[C], 2[O], 2[N],
PHE	278	CD1	2	2	1[C], 1[N],
PHE	278	CD2	14	2	3[N], 4[O], 7[C],
PHE	278	CE2	8	2	1[N], 4[C], 3[O],
ASP	279	CG	15	2	8[C], 4[O], 3[N],
ASP	279	OD2	16	2	5[O], 9[C], 2[N],
ASP	279	OD1	20	2	4[N], 11[C], 5[O],
GLU	313	OE2	27	2	6[O], 15[C], 6[N],
GLU	313	CG	31	2	18[C], 6[O], 7[N],
GLU	313	CD	31	2	7[N], 18[C], 6[O],
GLU	313	OE1	34	2	7[N], 8[O], 19[C],
LYS	316	CG	32	2	10[N], 6[O], 16[C],
LYS	316	CD	34	2	10[N], 18[C], 6[O],
LYS	316	NZ	37	2	9[N], 8[O], 20[C],
LYS	316	CE	36	2	6[O], 20[C], 10[N],
CYS	317	SG	34	2	6[O], 18[C], 10[N],
SER	320	OG	22	2	12[C], 10[N],
SER	321	OG	4	2	3[N], 1[C],
PHE	351	CE1	2	2	1[N], 1[C],
PHE	351	CZ	6	2	2[C], 4[N],
PHE	351	CD2	2	2	2[C],
PHE	351	CE2	6	2	2[C], 4[N],
VAL	386	CG1	9	2	3[P], 6[O],
MET	389	CG	47	2	3[P], 8[N], 20[C], 16[O],
MET	389	CE	35	2	8[N], 20[C], 7[O],
MET	389	SD	42	2	2[P], 10[N], 20[C], 10[O],
THR	390	CG2	1	2	1[O],
THR	390	OG1	9	2	3[C], 3[O], 3[N],
ARG	391	CZ	23	2	2[O], 11[C], 10[N],
ARG	391	NE	26	2	10[N], 3[O], 13[C],
ARG	391	CG	24	2	12[C], 2[O], 10[N],
ARG	391	CD	26	2	10[N], 14[C], 2[O],
MET	392	CE	2	2	2[C],
MET	392	CG	10	2	6[C], 4[N],
MET	392	SD	6	2	4[N], 2[C],
PRO	393	CD	10	2	4[C], 6[N],
PRO	393	CG	3	2	2[N], 1[C],
VAL	395	CG2	1	2	1[C],
ASN	412	OD1	1	2	1[N],
PRO	413	CG	6	2	2[C], 2[O], 2[N],
ASP	414	OD1	41	2	13[O], 18[C], 7[N], 3[P],
ASP	414	OD2	30	2	2[P], 8[N], 12[C], 8[O],
ASP	414	CG	33	2	6[N], 2[P], 11[O], 14[C],
VAL	417	CG1	3	2	3[O],
VAL	417	CG2	7	2	5[O], 2[P],
Total = 94


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