Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: U5P_D_4(1I5E) / Model_21(1I5E/B) = [5.6]	Download	988.53	23.36	MGKIEVINHPLIQHKLSILRRTDTSTKAFRELVDEIAMLMGYEVLRDLPLEDVEIETPITKTVQKQLAGKKLAIVPILRAGIGMVDGLLSLVPAAKVGHIGMYRDEETLQPVEYLVKLPEDIDQRQIFVVDPMLATGGSAILAVDSLKKRGASNIKFVCLVSAPEGVKALQEAHPDVEIFTAALDERLNEHGYIVPGLGDAGDRLFGTK
Complex: URF_A_20(1UPF) / Model_36(1UPF/A) = [3.3]	Download	597.66	21.56	MGKIEVINHPLIQHKLSILRRTDTSTKAFRELVDEIAMLMGYEVLRDLPLEDVEIETPITKTVQKQLAGKKLAIVPILRAGIGMVDGLLSLVPAAKVGHIGMYRDEETLQPVEYLVKLPEDIDQRQIFVVDPMLATGGSAILAVDSLKKRGASNIKFVCLVSAPEGVKALQEAHPDVEIFTAALDERLNEHGYIVPGLGDAGDRLFGTK
Complex: URA_A_16(1BD4) / Model_45(1BD4/A) = [3.2]	Download	614.94	23.13	MGKIEVINHPLIQHKLSILRRTDTSTKAFRELVDEIAMLMGYEVLRDLPLEDVEIETPITKTVQKQLAGKKLAIVPILRAGIGMVDGLLSLVPAAKVGHIGMYRDEETLQPVEYLVKLPEDIDQRQIFVVDPMLATGGSAILAVDSLKKRGASNIKFVCLVSAPEGVKALQEAHPDVEIFTAALDERLNEHGYIVPGLGDAGDRLFGTK
Consensus [pKd Mean = 4.03]	-	733 (s=180)	22 (s=1)	MGKIEVINHPLIQHKLSILRRTDTSTKAFRELVDEIAMLMGYEVLRDLPLEDVEIETPITKTVQKQLAGKKLAIVPILRAGIGMVDGLLSLVPAAKVGHIGMYRDEETLQPVEYLVKLPEDIDQRQIFVVDPMLATGGSAILAVDSLKKRGASNIKFVCLVSAPEGVKALQEAHPDVEIFTAALDERLNEHGYIVPGLGDAGDRLFGTK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	77	CG1	3	3	1[C], 2[O],
ILE	77	CG2	10	3	5[C], 5[O],
ILE	77	CD1	8	3	4[O], 4[C],
ARG	79	CG	2	3	2[O],
MET	102	CE	9	3	4[C], 1[P], 4[O],
MET	102	SD	6	3	3[O], 3[C],
ARG	104	NE	4	3	2[O], 1[P], 1[C],
ARG	104	CD	1	3	1[O],
ARG	104	CZ	2	3	2[O],
PRO	111	CD	6	3	1[P], 1[C], 4[O],
PRO	111	CG	8	3	3[C], 1[P], 4[O],
ASP	131	OD1	24	3	1[P], 11[C], 3[N], 9[O],
ASP	131	CG	18	3	7[C], 1[P], 3[N], 7[O],
ASP	131	OD2	23	3	7[O], 4[N], 11[C], 1[P],
PRO	132	CG	15	3	5[O], 6[C], 4[N],
PRO	132	CD	13	3	2[N], 6[C], 5[O],
MET	133	CE	28	3	6[N], 1[F], 14[C], 7[O],
MET	133	SD	30	3	15[C], 1[F], 6[N], 8[O],
MET	133	CG	35	3	11[O], 6[N], 1[F], 17[C],
LEU	134	CD1	6	3	4[O], 1[P], 1[C],
LEU	134	CG	5	3	1[P], 4[O],
LEU	134	CD2	1	3	1[O],
THR	136	CG2	13	3	5[O], 6[C], 1[F], 1[P],
THR	136	OG1	12	3	5[O], 1[F], 5[C], 1[P],
SER	139	OG	19	3	3[N], 1[P], 8[C], 7[O],
PHE	157	CZ	4	3	2[O], 2[C],
PHE	157	CE2	1	3	1[O],
VAL	161	CG2	1	3	1[O],
VAL	161	CG1	8	3	3[O], 2[N], 3[C],
ASP	185	OD2	1	3	1[O],
LEU	188	CD2	11	3	4[O], 1[N], 1[P], 1[F], 4[C],
LEU	188	CG	12	3	1[P], 1[F], 5[C], 5[O],
LEU	188	CD1	19	3	1[N], 9[C], 1[F], 1[P], 7[O],
ASN	189	CG	4	3	1[F], 3[O],
ASN	189	ND2	6	3	2[C], 1[F], 3[O],
ASN	189	OD1	7	3	3[O], 3[C], 1[F],
TYR	193	CD1	27	3	13[C], 1[F], 6[N], 7[O],
TYR	193	CE2	27	3	7[O], 13[C], 1[F], 6[N],
TYR	193	CZ	27	3	7[O], 13[C], 1[F], 6[N],
TYR	193	CD2	27	3	13[C], 1[F], 6[N], 7[O],
TYR	193	CE1	27	3	7[O], 6[N], 1[F], 13[C],
TYR	193	CG	27	3	7[O], 13[C], 1[F], 6[N],
ILE	194	CG2	15	3	3[O], 8[C], 1[F], 3[N],
ILE	194	CG1	31	3	14[C], 1[F], 1[P], 6[N], 9[O],
ILE	194	CD1	32	3	10[O], 14[C], 1[F], 1[P], 6[N],
VAL	195	CG1	1	3	1[O],
VAL	195	CG2	2	3	2[O],
LEU	198	CD1	18	3	4[N], 8[C], 6[O],
LEU	198	CG	15	3	4[N], 6[C], 5[O],
LEU	198	CD2	5	3	2[O], 2[C], 1[N],
ASP	200	OD1	30	3	15[C], 1[F], 6[N], 8[O],
ASP	200	OD2	29	3	8[O], 15[C], 6[N],
ASP	200	CG	28	3	6[N], 14[C], 8[O],
ASP	203	OD2	3	3	3[O],
ASP	203	OD1	1	3	1[O],
ASP	203	CG	3	3	3[O],
ARG	204	CD	1	3	1[O],
ARG	204	CG	2	3	2[O],
Total = 58


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