Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: AGS_B_10(3ZEU) / Model_3(3ZEU/B) = [8.1]	Download	1052.66	14.39	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
Complex: ADP_A_5(4YDU) / Model_1(4YDU/A) = [7.1]	Download	980.44	11.63	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
Complex: AMP_B_4(3ZET) / Model_2(3ZET/B) = [6.5]	Download	908.33	12.35	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
Complex: ANP_A_3(2VWB) / Model_11(2VWB/A) = [6.4]	Download	1070.98	20.56	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
Complex: ATP_A_6(4WQ4) / Model_5(4WQ4/A) = [6.3]	Download	1135.99	13.56	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
Consensus [pKd Mean = 6.88]	-	1029 (s=78)	14 (s=3)	MIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQGLDFSFSGLKTAVSVQLKKLNGENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	7	OE1	1	5	1[O],
GLU	7	CD	1	5	1[O],
GLU	7	OE2	3	5	2[O], 1[N],
SER	9	OG	12	5	8[O], 3[P], 1[N],
CYS	10	CA	2	5	2[O],
CYS	10	SG	8	5	2[P], 6[O],
CYS	10	CB	11	5	1[N], 3[P], 7[O],
CYS	10	N	2	5	2[O],
CYS	10	C	1	5	1[O],
ASP	11	OD2	1	5	1[O],
ASP	11	N	1	5	1[O],
ASP	11	OD1	3	5	3[O],
ASP	11	CA	1	5	1[O],
ASP	11	CB	1	5	1[O],
ASP	11	CG	1	5	1[O],
GLU	12	CG	2	5	2[O],
GLU	12	N	1	5	1[O],
GLU	12	OE1	10	5	8[O], 1[P], 1[N],
GLU	12	CD	6	5	1[P], 5[O],
GLU	12	OE2	6	5	1[P], 4[O], 1[C],
GLU	12	CB	2	5	2[O],
PRO	82	O	1	5	1[O],
PRO	82	C	1	5	1[O],
PRO	82	CG	1	5	1[O],
GLY	83	CA	1	5	1[O],
HIS	111	CG	9	5	6[O], 1[S], 2[P],
HIS	111	O	2	5	1[S], 1[O],
HIS	111	ND1	8	5	6[O], 1[P], 1[S],
HIS	111	CD2	23	5	16[O], 1[S], 1[N], 5[P],
HIS	111	C	1	5	1[S],
HIS	111	NE2	35	5	23[O], 1[N], 1[S], 10[P],
HIS	111	CE1	19	5	13[O], 1[S], 1[N], 4[P],
HIS	111	CB	3	5	2[O], 1[S],
MET	112	N	1	5	1[S],
MET	112	CB	1	5	1[S],
MET	112	SD	11	5	8[O], 1[S], 2[P],
MET	112	CE	16	5	3[P], 1[S], 12[O],
MET	112	CA	1	5	1[S],
MET	112	CG	4	5	2[O], 1[P], 1[S],
HIS	115	CD2	26	5	9[P], 1[S], 16[O],
HIS	115	ND1	18	5	5[P], 1[S], 12[O],
HIS	115	CE1	33	5	7[P], 1[S], 1[N], 24[O],
HIS	115	NE2	41	5	10[P], 1[N], 1[S], 29[O],
HIS	115	CG	13	5	9[O], 1[S], 3[P],
HIS	115	CB	3	5	2[O], 1[S],
VAL	135	C	10	5	9[O], 1[P],
VAL	135	O	24	5	3[P], 18[O], 3[C],
SER	136	N	29	5	2[C], 23[O], 1[S], 3[P],
SER	136	OG	50	5	12[P], 1[N], 1[S], 2[C], 34[O],
SER	136	CA	67	5	38[O], 15[C], 12[P], 1[N], 1[S],
SER	136	CB	68	5	44[O], 10[C], 1[N], 1[S], 12[P],
SER	136	C	73	5	21[C], 38[O], 1[S], 1[N], 12[P],
SER	136	O	47	5	5[P], 16[C], 26[O],
GLY	137	C	41	5	12[C], 23[O], 6[P],
GLY	137	CA	80	5	25[C], 42[O], 11[P], 1[S], 1[N],
GLY	137	O	18	5	3[P], 1[C], 14[O],
GLY	137	N	87	5	12[P], 1[S], 1[N], 24[C], 49[O],
GLY	138	CA	16	5	11[O], 4[P], 1[S],
GLY	138	C	11	5	9[O], 2[P],
GLY	138	O	6	5	2[P], 4[O],
GLY	138	N	32	5	1[S], 1[N], 7[P], 23[O],
HIS	139	C	2	5	2[O],
HIS	139	NE2	9	5	6[O], 1[S], 2[P],
HIS	139	CD2	8	5	6[O], 1[P], 1[S],
HIS	139	CB	11	5	7[O], 3[P], 1[S],
HIS	139	N	15	5	11[O], 1[S], 3[P],
HIS	139	CG	14	5	3[P], 1[S], 10[O],
HIS	139	CA	8	5	1[S], 2[P], 5[O],
HIS	139	O	2	5	2[O],
HIS	139	ND1	15	5	9[O], 1[S], 1[N], 4[P],
HIS	139	CE1	11	5	7[O], 1[S], 3[P],
ALA	162	O	5	5	1[N], 4[O],
ALA	162	C	5	5	5[O],
GLY	163	O	39	5	14[O], 20[C], 5[N],
GLY	163	N	23	5	10[O], 13[C],
GLY	163	CA	48	5	10[N], 23[C], 15[O],
GLY	163	C	35	5	1[N], 14[O], 20[C],
GLU	164	CB	2	5	2[O],
GLU	164	N	15	5	6[C], 9[O],
GLU	164	CA	5	5	5[O],
GLU	164	C	4	5	4[O],
PHE	166	CA	10	5	4[N], 2[C], 4[O],
PHE	166	CE2	19	5	10[N], 9[C],
PHE	166	CB	40	5	12[N], 18[C], 10[O],
PHE	166	CG	25	5	9[N], 11[C], 5[O],
PHE	166	CD1	22	5	1[O], 12[C], 9[N],
PHE	166	CZ	15	5	9[N], 6[C],
PHE	166	C	5	5	5[O],
PHE	166	CE1	19	5	9[N], 10[C],
PHE	166	CD2	20	5	10[N], 10[C],
ASP	167	CB	20	5	10[O], 10[C],
ASP	167	N	10	5	10[O],
ASP	167	OD1	42	5	6[N], 23[C], 13[O],
ASP	167	CG	30	5	10[O], 20[C],
ASP	167	OD2	39	5	1[N], 15[O], 23[C],
ASP	167	CA	10	5	10[O],
PRO	178	C	10	5	5[C], 5[O],
PRO	178	CA	9	5	4[C], 5[O],
PRO	178	CG	13	5	8[C], 5[O],
PRO	178	O	13	5	2[N], 6[C], 5[O],
PRO	178	CB	20	5	11[C], 9[O],
GLY	179	CA	6	5	5[O], 1[C],
GLY	179	N	7	5	2[C], 5[O],
GLY	179	C	9	5	2[N], 5[O], 2[C],
GLY	179	O	5	5	5[O],
GLY	180	CA	68	5	21[N], 38[C], 9[O],
GLY	180	C	65	5	5[O], 35[C], 25[N],
GLY	180	O	51	5	25[N], 21[C], 5[O],
GLY	180	N	44	5	12[N], 25[C], 7[O],
PRO	181	CB	48	5	23[N], 22[C], 3[O],
PRO	181	CD	70	5	6[O], 39[C], 25[N],
PRO	181	CA	52	5	25[C], 4[O], 23[N],
PRO	181	CG	60	5	24[N], 4[O], 32[C],
PRO	181	O	15	5	9[N], 6[C],
PRO	181	C	22	5	11[C], 11[N],
PRO	181	N	63	5	25[N], 33[C], 5[O],
ASN	182	N	1	5	1[C],
ILE	183	CD1	4	5	2[N], 2[C],
ILE	183	CG1	3	5	1[C], 2[N],
ALA	184	N	7	5	5[N], 2[C],
ALA	184	CB	25	5	11[N], 14[C],
ALA	184	CA	12	5	9[N], 3[C],
GLN	238	NE2	3	5	1[C], 2[N],
ALA	264	C	1	5	1[O],
GLY	265	CA	19	5	12[O], 6[P], 1[S],
GLY	265	O	19	5	3[P], 16[O],
GLY	265	C	27	5	20[O], 2[C], 5[P],
GLY	265	N	6	5	6[O],
GLY	266	CA	80	5	39[C], 26[O], 5[P], 10[N],
GLY	266	C	92	5	19[O], 49[C], 5[P], 19[N],
GLY	266	O	86	5	1[P], 25[N], 14[O], 46[C],
GLY	266	N	57	5	6[P], 5[N], 19[C], 27[O],
VAL	267	CG2	77	5	18[O], 45[C], 14[N],
VAL	267	CB	53	5	15[N], 5[O], 33[C],
VAL	267	CG1	42	5	25[C], 2[O], 15[N],
VAL	267	O	48	5	23[C], 25[N],
VAL	267	CA	69	5	23[N], 7[O], 39[C],
VAL	267	N	87	5	5[P], 18[N], 15[O], 49[C],
VAL	267	C	59	5	24[N], 5[O], 30[C],
SER	268	N	7	5	4[C], 1[O], 2[N],
ALA	269	O	25	5	15[N], 10[C],
ALA	269	CB	41	5	21[N], 20[C],
ALA	269	N	32	5	18[C], 14[N],
ALA	269	CA	30	5	15[C], 15[N],
ALA	269	C	29	5	15[N], 14[C],
ASN	270	ND2	35	5	15[N], 20[C],
ASN	270	C	15	5	5[C], 10[N],
ASN	270	O	3	5	3[N],
ASN	270	CG	31	5	15[N], 16[C],
ASN	270	CA	40	5	20[N], 20[C],
ASN	270	CB	35	5	15[N], 20[C],
ASN	270	OD1	20	5	10[N], 10[C],
ASN	270	N	40	5	20[N], 20[C],
LEU	271	N	15	5	5[C], 10[N],
CYS	296	O	18	5	4[P], 14[O],
CYS	296	C	15	5	11[O], 4[P],
CYS	296	CA	1	5	1[O],
THR	297	OG1	10	5	6[O], 2[C], 2[P],
THR	297	C	25	5	18[O], 6[P], 1[N],
THR	297	CG2	64	5	5[P], 8[N], 29[C], 22[O],
THR	297	N	16	5	13[O], 3[P],
THR	297	CB	38	5	9[C], 21[O], 3[N], 5[P],
THR	297	O	11	5	2[P], 9[O],
THR	297	CA	31	5	5[C], 20[O], 1[N], 5[P],
ASP	298	N	34	5	22[O], 3[C], 1[N], 8[P],
ASP	298	O	2	5	2[O],
ASP	298	C	2	5	2[O],
ASP	298	OD2	43	5	1[N], 1[S], 11[P], 30[O],
ASP	298	CA	19	5	13[O], 1[N], 5[P],
ASP	298	OD1	49	5	11[P], 1[S], 1[N], 2[C], 34[O],
ASP	298	CB	27	5	1[N], 8[P], 18[O],
ASP	298	CG	43	5	31[O], 1[N], 1[S], 10[P],
MET	302	CE	2	5	1[P], 1[O],
MET	302	SD	1	5	1[O],
Total = 174


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