Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: NDP_A_6(4TSK) / Model_4(4TSK/A) = [10.5]	Download	1551.46	27.23	MQIFYDKDCDLSIIQSKKVAIIGYGSQGHAHALNLKDSGVDVTVGLRAGSASWKKAENAGLKVAEVPAAVKQADLVMILTPDEFQSQLYRDVIEPNIKEGATLAFAHGFSVLYNQVVPRKDLDVIMVAPKAPGHTVRSEFQRGSGVPDLIAIHQDASGNARNVALSYASGVGGGRTGIIETSFREETETDLFGEQAVLCGGAVELVKMGFETLVEAGYAPEMAYFECLHELKLIVDLMFEGGIADMNYSVSNNAEYGEYVTGPEVINEQSREAMRNALKRIQSGEYAKMFIQEGALNYPSMTARRRQNAAHGIEQTGAKLRAMMPWIQANKIVDKEKN
Complex: NAP_A_3(4KQW) / Model_2(4KQW/A) = [10.0]	Download	1861.55	25.33	MQIFYDKDCDLSIIQSKKVAIIGYGSQGHAHALNLKDSGVDVTVGLRAGSASWKKAENAGLKVAEVPAAVKQADLVMILTPDEFQSQLYRDVIEPNIKEGATLAFAHGFSVLYNQVVPRKDLDVIMVAPKAPGHTVRSEFQRGSGVPDLIAIHQDASGNARNVALSYASGVGGGRTGIIETSFREETETDLFGEQAVLCGGAVELVKMGFETLVEAGYAPEMAYFECLHELKLIVDLMFEGGIADMNYSVSNNAEYGEYVTGPEVINEQSREAMRNALKRIQSGEYAKMFIQEGALNYPSMTARRRQNAAHGIEQTGAKLRAMMPWIQANKIVDKEKN
Complex: NAD_B_10(4KQX) / Model_25(4KQX/B) = [9.3]	Download	1732.06	21.46	MQIFYDKDCDLSIIQSKKVAIIGYGSQGHAHALNLKDSGVDVTVGLRAGSASWKKAENAGLKVAEVPAAVKQADLVMILTPDEFQSQLYRDVIEPNIKEGATLAFAHGFSVLYNQVVPRKDLDVIMVAPKAPGHTVRSEFQRGSGVPDLIAIHQDASGNARNVALSYASGVGGGRTGIIETSFREETETDLFGEQAVLCGGAVELVKMGFETLVEAGYAPEMAYFECLHELKLIVDLMFEGGIADMNYSVSNNAEYGEYVTGPEVINEQSREAMRNALKRIQSGEYAKMFIQEGALNYPSMTARRRQNAAHGIEQTGAKLRAMMPWIQANKIVDKEKN
Complex: HIO_A_4(4KQX) / Model_25(4KQX/B) = [3.5]	Download	930.13	14.07	MQIFYDKDCDLSIIQSKKVAIIGYGSQGHAHALNLKDSGVDVTVGLRAGSASWKKAENAGLKVAEVPAAVKQADLVMILTPDEFQSQLYRDVIEPNIKEGATLAFAHGFSVLYNQVVPRKDLDVIMVAPKAPGHTVRSEFQRGSGVPDLIAIHQDASGNARNVALSYASGVGGGRTGIIETSFREETETDLFGEQAVLCGGAVELVKMGFETLVEAGYAPEMAYFECLHELKLIVDLMFEGGIADMNYSVSNNAEYGEYVTGPEVINEQSREAMRNALKRIQSGEYAKMFIQEGALNYPSMTARRRQNAAHGIEQTGAKLRAMMPWIQANKIVDKEKN
Consensus [pKd Mean = 8.32]	-	1518 (s=357)	22 (s=5)	MQIFYDKDCDLSIIQSKKVAIIGYGSQGHAHALNLKDSGVDVTVGLRAGSASWKKAENAGLKVAEVPAAVKQADLVMILTPDEFQSQLYRDVIEPNIKEGATLAFAHGFSVLYNQVVPRKDLDVIMVAPKAPGHTVRSEFQRGSGVPDLIAIHQDASGNARNVALSYASGVGGGRTGIIETSFREETETDLFGEQAVLCGGAVELVKMGFETLVEAGYAPEMAYFECLHELKLIVDLMFEGGIADMNYSVSNNAEYGEYVTGPEVINEQSREAMRNALKRIQSGEYAKMFIQEGALNYPSMTARRRQNAAHGIEQTGAKLRAMMPWIQANKIVDKEKN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	22	O	4	4	3[O], 1[C],
ILE	22	CG2	4	4	2[N], 2[C],
ILE	22	C	2	4	1[N], 1[O],
GLY	23	N	16	4	3[N], 7[C], 6[O],
GLY	23	C	20	4	7[O], 13[C],
GLY	23	O	7	4	3[C], 4[O],
GLY	23	CA	30	4	5[N], 9[O], 16[C],
TYR	24	C	26	4	13[C], 13[O],
TYR	24	CG	3	4	3[O],
TYR	24	CB	9	4	5[C], 4[O],
TYR	24	CA	17	4	7[O], 10[C],
TYR	24	O	19	4	9[O], 10[C],
TYR	24	CD2	1	4	1[O],
TYR	24	N	29	4	13[O], 15[C], 1[P],
GLY	25	C	33	4	6[P], 9[C], 18[O],
GLY	25	O	12	4	3[P], 9[O],
GLY	25	CA	39	4	21[O], 12[C], 6[P],
GLY	25	N	38	4	19[O], 15[C], 4[P],
SER	26	CA	28	4	3[N], 6[P], 3[C], 16[O],
SER	26	OG	25	4	3[P], 3[N], 12[O], 7[C],
SER	26	C	23	4	3[P], 3[N], 14[O], 3[C],
SER	26	N	36	4	2[N], 6[P], 6[C], 22[O],
SER	26	CB	37	4	6[P], 3[N], 19[O], 9[C],
SER	26	O	6	4	1[N], 5[O],
GLN	27	CA	34	4	15[O], 12[C], 3[P], 4[N],
GLN	27	C	4	4	3[O], 1[P],
GLN	27	CB	55	4	3[P], 6[N], 18[O], 28[C],
GLN	27	O	3	4	3[O],
GLN	27	CD	36	4	6[N], 9[O], 21[C],
GLN	27	OE1	30	4	5[O], 21[C], 4[N],
GLN	27	N	42	4	12[C], 21[O], 3[N], 6[P],
GLN	27	NE2	37	4	9[O], 22[C], 6[N],
GLN	27	CG	57	4	15[O], 33[C], 3[P], 6[N],
GLY	28	N	11	4	5[O], 3[C], 3[P],
GLY	28	CA	3	4	3[O],
GLY	45	O	2	4	1[N], 1[C],
GLY	45	C	2	4	1[N], 1[C],
LEU	46	CA	5	4	2[C], 1[O], 2[N],
LEU	46	CD1	6	4	6[O],
LEU	46	CB	5	4	2[C], 2[O], 1[N],
LEU	46	CG	13	4	4[C], 7[O], 1[N], 1[P],
LEU	46	C	5	4	3[C], 2[N],
LEU	46	N	3	4	1[C], 2[N],
LEU	46	CD2	31	4	3[N], 2[P], 15[C], 11[O],
LEU	46	O	3	4	1[C], 2[N],
ARG	47	CG	28	4	1[P], 9[N], 14[C], 4[O],
ARG	47	CA	9	4	2[N], 2[O], 5[C],
ARG	47	NE	46	4	15[N], 2[P], 8[O], 21[C],
ARG	47	CZ	46	4	2[P], 15[N], 21[C], 8[O],
ARG	47	CD	35	4	1[P], 13[N], 15[C], 6[O],
ARG	47	CB	15	4	7[N], 6[C], 2[O],
ARG	47	C	4	4	1[O], 1[C], 2[N],
ARG	47	N	13	4	6[C], 2[O], 5[N],
ARG	47	O	6	4	1[P], 1[N], 1[C], 3[O],
ALA	48	O	2	4	1[P], 1[O],
ALA	48	C	1	4	1[O],
GLY	49	O	1	4	1[O],
GLY	49	C	3	4	1[P], 2[O],
GLY	49	CA	3	4	1[P], 2[O],
GLY	49	N	1	4	1[O],
SER	50	CB	9	4	2[P], 7[O],
SER	50	O	2	4	2[O],
SER	50	CA	7	4	2[P], 5[O],
SER	50	C	6	4	2[P], 4[O],
SER	50	N	4	4	1[P], 3[O],
SER	50	OG	11	4	8[O], 2[C], 1[P],
ALA	51	C	1	4	1[O],
ALA	51	CA	1	4	1[O],
ALA	51	N	4	4	3[O], 1[P],
SER	52	C	4	4	4[O],
SER	52	N	10	4	2[P], 8[O],
SER	52	CA	10	4	2[P], 6[O], 2[C],
SER	52	CB	19	4	11[O], 6[C], 2[P],
SER	52	OG	25	4	2[P], 14[O], 9[C],
TRP	53	N	3	4	3[O],
VAL	66	CB	2	4	1[N], 1[C],
VAL	66	CG1	1	4	1[C],
VAL	66	CG2	7	4	4[C], 3[N],
ILE	78	O	16	4	10[C], 6[O],
ILE	78	C	10	4	6[C], 4[O],
LEU	79	C	42	4	5[P], 20[O], 17[C],
LEU	79	CB	22	4	3[P], 12[O], 7[C],
LEU	79	CD1	4	4	1[C], 3[O],
LEU	79	O	50	4	6[P], 1[N], 24[O], 19[C],
LEU	79	CD2	31	4	3[N], 16[C], 12[O],
LEU	79	CG	12	4	6[O], 6[C],
LEU	79	N	8	4	2[O], 6[C],
LEU	79	CA	26	4	9[C], 15[O], 2[P],
THR	80	CG2	46	4	7[O], 26[C], 13[N],
THR	80	CB	46	4	7[O], 28[C], 11[N],
THR	80	OG1	19	4	10[C], 3[O], 6[N],
THR	80	C	53	4	22[C], 21[O], 4[N], 6[P],
THR	80	CA	56	4	8[N], 4[P], 30[C], 14[O],
THR	80	N	41	4	1[N], 4[P], 18[C], 18[O],
THR	80	O	43	4	5[P], 23[O], 15[C],
PRO	81	O	6	4	3[O], 3[C],
PRO	81	CG	49	4	16[O], 21[C], 6[P], 6[N],
PRO	81	C	21	4	11[C], 10[O],
PRO	81	CA	43	4	1[N], 6[P], 15[C], 21[O],
PRO	81	CD	60	4	6[P], 8[N], 17[O], 29[C],
PRO	81	N	53	4	16[O], 25[C], 6[P], 6[N],
PRO	81	CB	28	4	7[C], 14[O], 3[N], 4[P],
ASP	82	CA	13	4	6[O], 7[C],
ASP	82	OD1	25	4	10[O], 15[C],
ASP	82	CG	26	4	15[C], 11[O],
ASP	82	N	22	4	10[O], 12[C],
ASP	82	OD2	31	4	13[O], 15[C], 3[N],
ASP	82	CB	12	4	6[O], 6[C],
PHE	84	O	3	4	2[N], 1[C],
PHE	84	C	2	4	1[C], 1[N],
PHE	84	CE1	12	4	7[C], 5[N],
PHE	84	CB	23	4	11[N], 12[C],
PHE	84	CE2	13	4	6[N], 7[C],
PHE	84	CA	6	4	3[N], 3[C],
PHE	84	CG	19	4	10[C], 9[N],
PHE	84	CD1	17	4	7[N], 10[C],
PHE	84	CD2	18	4	9[N], 9[C],
PHE	84	CZ	12	4	7[C], 5[N],
GLN	85	CD	10	4	3[O], 7[C],
GLN	85	CG	4	4	1[C], 3[O],
GLN	85	NE2	26	4	15[C], 11[O],
GLN	85	OE1	5	4	2[C], 3[O],
GLN	87	OE1	2	4	2[N],
LEU	88	CA	3	4	1[C], 2[N],
LEU	88	CG	21	4	10[N], 11[C],
LEU	88	CD1	29	4	13[N], 15[C], 1[O],
LEU	88	CD2	23	4	12[C], 11[N],
LEU	88	N	1	4	1[N],
LEU	88	CB	12	4	5[C], 7[N],
PHE	105	CD1	1	4	1[O],
PHE	105	CD2	1	4	1[O],
PHE	105	CB	2	4	2[O],
ALA	106	CB	33	4	3[N], 6[O], 24[C],
ALA	106	CA	25	4	3[N], 16[C], 6[O],
ALA	106	N	17	4	11[C], 6[O],
ALA	106	O	35	4	9[O], 23[C], 3[N],
ALA	106	C	30	4	3[N], 18[C], 9[O],
HIS	107	O	6	4	6[O],
HIS	107	CG	23	4	3[N], 8[O], 12[C],
HIS	107	C	6	4	6[O],
HIS	107	CB	33	4	21[C], 9[O], 3[N],
HIS	107	N	28	4	3[N], 16[C], 9[O],
HIS	107	CD2	21	4	11[C], 7[O], 3[N],
HIS	107	CE1	4	4	4[O],
HIS	107	CA	23	4	3[N], 12[C], 8[O],
HIS	107	NE2	7	4	3[C], 4[O],
HIS	107	ND1	13	4	4[O], 9[C],
PHE	109	CB	1	4	1[O],
ALA	128	CB	5	4	5[C],
ALA	128	CA	6	4	6[C],
ALA	128	C	6	4	6[C],
PRO	129	CD	9	4	9[C],
PRO	129	CA	3	4	3[C],
PRO	129	C	10	4	1[O], 9[C],
PRO	129	N	7	4	7[C],
PRO	129	CB	6	4	6[C],
PRO	129	O	18	4	2[O], 13[C], 3[N],
PRO	129	CG	6	4	6[C],
LYS	130	O	1	4	1[O],
LYS	130	CB	1	4	1[O],
LYS	130	NZ	3	4	1[C], 2[O],
LYS	130	CA	1	4	1[O],
LYS	130	C	1	4	1[O],
LYS	130	N	4	4	1[O], 3[C],
ALA	131	N	10	4	1[N], 1[O], 8[C],
ALA	131	CA	10	4	3[O], 5[C], 2[N],
ALA	131	C	21	4	16[C], 3[O], 2[N],
ALA	131	CB	2	4	1[C], 1[O],
ALA	131	O	29	4	4[O], 21[C], 4[N],
PRO	132	CB	16	4	4[O], 8[C], 4[N],
PRO	132	CD	8	4	3[O], 3[C], 2[N],
PRO	132	N	18	4	3[O], 13[C], 2[N],
PRO	132	C	16	4	10[C], 3[O], 3[N],
PRO	132	CA	22	4	14[C], 4[O], 4[N],
PRO	132	CG	5	4	1[N], 2[C], 2[O],
PRO	132	O	6	4	3[C], 2[O], 1[N],
GLY	133	C	3	4	1[N], 2[O],
GLY	133	N	19	4	3[O], 13[C], 3[N],
GLY	133	CA	15	4	3[O], 9[C], 3[N],
HIS	134	N	3	4	1[N], 2[O],
GLU	186	OE2	3	4	2[C], 1[O],
ASP	190	CG	9	4	5[C], 3[O], 1[N],
ASP	190	C	1	4	1[O],
ASP	190	O	2	4	1[C], 1[O],
ASP	190	CA	1	4	1[O],
ASP	190	OD2	16	4	7[O], 8[C], 1[N],
ASP	190	CB	1	4	1[O],
ASP	190	OD1	15	4	3[O], 11[C], 1[N],
GLU	194	CB	9	4	4[O], 4[C], 1[N],
GLU	194	CA	3	4	2[C], 1[N],
GLU	194	OE1	9	4	4[C], 4[O], 1[N],
GLU	194	C	1	4	1[C],
GLU	194	CG	7	4	1[N], 2[O], 4[C],
GLU	194	N	1	4	1[C],
GLU	194	OE2	6	4	3[O], 2[C], 1[N],
GLU	194	CD	9	4	1[N], 4[O], 4[C],
LEU	198	C	1	4	1[C],
LEU	198	CG	1	4	1[C],
LEU	198	CA	1	4	1[C],
LEU	198	CB	1	4	1[C],
LEU	198	CD2	1	4	1[C],
LEU	198	CD1	4	4	1[N], 1[O], 2[C],
LEU	198	O	1	4	1[C],
CYS	199	N	1	4	1[C],
CYS	199	CB	1	4	1[C],
CYS	199	SG	4	4	1[N], 3[C],
Total = 206


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