Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: TXD_A_9(2OO5) / Model_9(2OO5/A) = [9.0]	Download	1426.33	41.16	MQIGIPTETVVGENRVAATPETVKKLISAGHSVVIERGAGVKAAYIDSAYEQVGATITDDAYTGSQIILKVRAPQGGEIQKLAANTTVVAMFDPYRNTELDQFANQQVSAFALELLPRTLSRAQNMDVLSSQANLAGYKSVLLAAAEYQRMFPMLMTAAGTVKPARVVIMGVGVAGLQAVATAKRLGAIVEATDLRPTAKDQVESLGGKWLDVPMSEEEQQRAADAAKNGYGWMPGEQYIKDQAAIVDKAVSNADIVITTALLPGRDAPRLIKAETVAKMKPGSVILDMAVETGGNVEGSKVGETVVTENGVKILGIPNIPATVATEASALYARNVFNFVETLFDKEKNFAINQEDEIQKALLVTHGGQVLLKRG
Complex: APR_D_4(1U2G) / Model_7(1U2G/A) = [7.3]	Download	1267.97	39.05	MQIGIPTETVVGENRVAATPETVKKLISAGHSVVIERGAGVKAAYIDSAYEQVGATITDDAYTGSQIILKVRAPQGGEIQKLAANTTVVAMFDPYRNTELDQFANQQVSAFALELLPRTLSRAQNMDVLSSQANLAGYKSVLLAAAEYQRMFPMLMTAAGTVKPARVVIMGVGVAGLQAVATAKRLGAIVEATDLRPTAKDQVESLGGKWLDVPMSEEEQQRAADAAKNGYGWMPGEQYIKDQAAIVDKAVSNADIVITTALLPGRDAPRLIKAETVAKMKPGSVILDMAVETGGNVEGSKVGETVVTENGVKILGIPNIPATVATEASALYARNVFNFVETLFDKEKNFAINQEDEIQKALLVTHGGQVLLKRG
Complex: NAD_D_4(1HZZ) / Model_2(1HZZ/A) = [7.1]	Download	1777.87	45.46	MQIGIPTETVVGENRVAATPETVKKLISAGHSVVIERGAGVKAAYIDSAYEQVGATITDDAYTGSQIILKVRAPQGGEIQKLAANTTVVAMFDPYRNTELDQFANQQVSAFALELLPRTLSRAQNMDVLSSQANLAGYKSVLLAAAEYQRMFPMLMTAAGTVKPARVVIMGVGVAGLQAVATAKRLGAIVEATDLRPTAKDQVESLGGKWLDVPMSEEEQQRAADAAKNGYGWMPGEQYIKDQAAIVDKAVSNADIVITTALLPGRDAPRLIKAETVAKMKPGSVILDMAVETGGNVEGSKVGETVVTENGVKILGIPNIPATVATEASALYARNVFNFVETLFDKEKNFAINQEDEIQKALLVTHGGQVLLKRG
Consensus [pKd Mean = 7.80]	-	1490 (s=213)	41 (s=2)	MQIGIPTETVVGENRVAATPETVKKLISAGHSVVIERGAGVKAAYIDSAYEQVGATITDDAYTGSQIILKVRAPQGGEIQKLAANTTVVAMFDPYRNTELDQFANQQVSAFALELLPRTLSRAQNMDVLSSQANLAGYKSVLLAAAEYQRMFPMLMTAAGTVKPARVVIMGVGVAGLQAVATAKRLGAIVEATDLRPTAKDQVESLGGKWLDVPMSEEEQQRAADAAKNGYGWMPGEQYIKDQAAIVDKAVSNADIVITTALLPGRDAPRLIKAETVAKMKPGSVILDMAVETGGNVEGSKVGETVVTENGVKILGIPNIPATVATEASALYARNVFNFVETLFDKEKNFAINQEDEIQKALLVTHGGQVLLKRG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	116	O	1	3	1[N],
LEU	116	CD2	2	3	2[N],
LEU	116	CG	1	3	1[N],
PRO	117	CA	1	3	1[N],
PRO	117	O	10	3	2[N], 6[C], 2[O],
PRO	117	C	5	3	3[C], 2[N],
ARG	118	CZ	33	3	11[O], 4[P], 14[C], 2[N],
ARG	118	CG	16	3	4[N], 12[C],
ARG	118	C	12	3	8[C], 2[N], 2[O],
ARG	118	CA	15	3	2[O], 3[N], 10[C],
ARG	118	N	7	3	5[C], 2[N],
ARG	118	O	12	3	2[O], 7[C], 3[N],
ARG	118	CD	21	3	13[C], 4[N], 3[O],
ARG	118	CB	18	3	12[C], 4[N], 2[O],
ARG	118	NE	25	3	6[O], 16[C], 3[N],
LEU	120	C	8	3	2[O], 4[C], 2[N],
LEU	120	N	9	3	5[C], 2[N], 2[O],
LEU	120	CB	3	3	2[N], 1[O],
LEU	120	O	9	3	2[O], 2[N], 5[C],
LEU	120	CA	6	3	2[N], 2[C], 2[O],
SER	121	OG	2	3	2[O],
SER	121	C	6	3	2[O], 2[C], 2[N],
SER	121	CA	6	3	2[C], 2[N], 2[O],
SER	121	O	6	3	2[N], 2[C], 2[O],
SER	121	N	6	3	2[O], 2[N], 2[C],
SER	121	CB	3	3	2[O], 1[C],
ALA	123	O	6	3	1[O], 2[N], 3[C],
ALA	123	CA	4	3	1[C], 2[N], 1[O],
ALA	123	C	6	3	2[O], 2[N], 2[C],
ALA	123	CB	4	3	1[C], 2[N], 1[O],
ALA	123	N	4	3	1[C], 2[N], 1[O],
GLN	124	C	4	3	1[O], 1[C], 2[N],
GLN	124	CB	8	3	2[O], 4[C], 2[N],
GLN	124	CG	14	3	2[O], 3[N], 9[C],
GLN	124	O	2	3	1[N], 1[O],
GLN	124	CD	12	3	8[C], 2[N], 2[O],
GLN	124	NE2	11	3	1[N], 7[C], 3[O],
GLN	124	CA	9	3	2[N], 5[C], 2[O],
GLN	124	N	6	3	2[N], 2[C], 2[O],
GLN	124	OE1	12	3	2[N], 7[C], 3[O],
ASP	127	CA	1	3	1[C],
ASP	127	OD2	17	3	4[N], 12[C], 1[O],
ASP	127	OD1	8	3	1[N], 7[C],
ASP	127	CB	10	3	7[C], 2[N], 1[O],
ASP	127	CG	12	3	2[N], 9[C], 1[O],
LEU	129	CD1	3	3	2[C], 1[O],
LEU	129	CG	1	3	1[C],
LEU	129	CB	2	3	1[O], 1[C],
LEU	129	C	1	3	1[O],
SER	130	CB	8	3	8[C],
SER	130	CA	5	3	1[O], 4[C],
SER	130	N	5	3	4[C], 1[O],
SER	130	OG	15	3	3[N], 10[C], 2[O],
ALA	133	CB	6	3	6[O],
MET	170	C	9	3	2[O], 4[C], 3[N],
MET	170	O	8	3	3[N], 2[C], 3[O],
MET	170	CA	3	3	1[N], 2[C],
MET	170	CB	2	3	2[C],
MET	170	CE	6	3	3[N], 3[C],
GLY	171	O	16	3	6[O], 10[C],
GLY	171	C	30	3	7[O], 17[C], 6[N],
GLY	171	N	23	3	3[O], 12[C], 8[N],
GLY	171	CA	41	3	8[N], 24[C], 9[O],
VAL	172	CB	3	3	3[O],
VAL	172	N	27	3	8[O], 4[N], 15[C],
VAL	172	CA	15	3	5[O], 10[C],
VAL	172	C	24	3	10[O], 13[C],
VAL	172	O	25	3	11[C], 9[O],
GLY	173	C	41	3	16[O], 3[P], 16[C],
GLY	173	CA	59	3	21[C], 6[P], 26[O],
GLY	173	N	41	3	16[C], 18[O], 4[P],
GLY	173	O	14	3	1[P], 8[O], 2[C],
VAL	174	C	4	3	4[O],
VAL	174	O	1	3	1[O],
VAL	174	N	44	3	12[C], 22[O], 4[P],
VAL	174	CG1	5	3	5[O],
VAL	174	CA	19	3	3[P], 8[O], 4[C],
VAL	174	CB	23	3	10[O], 3[P], 6[C],
VAL	174	CG2	44	3	2[N], 15[C], 3[P], 15[O],
ALA	175	CB	2	3	2[O],
ALA	175	N	3	3	3[O],
ALA	175	CA	3	3	3[O],
LEU	177	CG	1	3	1[O],
LEU	177	CD1	6	3	1[O], 2[C],
THR	193	CG2	9	3	6[N], 3[C],
THR	193	O	11	3	5[C], 6[N],
THR	193	CB	3	3	3[C],
THR	193	C	9	3	3[C], 6[N],
THR	193	OG1	3	3	3[C],
THR	193	CA	2	3	2[C],
ASP	194	CA	29	3	9[N], 16[C], 4[O],
ASP	194	O	9	3	3[C], 6[N],
ASP	194	N	11	3	6[N], 5[C],
ASP	194	OD2	40	3	10[O], 6[N], 24[C],
ASP	194	OD1	43	3	9[N], 25[C], 9[O],
ASP	194	CG	41	3	8[N], 24[C], 9[O],
ASP	194	C	26	3	3[O], 14[C], 9[N],
ASP	194	CB	26	3	7[O], 13[C], 6[N],
LEU	195	C	7	3	3[O], 1[C], 3[N],
LEU	195	CD2	21	3	10[C], 11[N],
LEU	195	N	32	3	3[O], 19[C], 10[N],
LEU	195	CG	28	3	11[N], 15[C], 2[O],
LEU	195	CA	24	3	3[O], 9[N], 12[C],
LEU	195	CD1	24	3	2[O], 11[N], 11[C],
LEU	195	CB	37	3	3[O], 19[C], 15[N],
ARG	196	NE	40	3	15[O], 19[C],
ARG	196	CD	25	3	12[C], 8[O],
ARG	196	CB	9	3	3[C], 6[O],
ARG	196	CG	15	3	9[C], 6[O],
ARG	196	CA	3	3	3[O],
ARG	196	N	11	3	3[N], 4[C], 4[O],
ARG	196	CZ	38	3	16[C], 14[O],
THR	198	OG1	4	3	2[O], 1[C],
GLN	202	NE2	7	3	3[O], 1[C],
GLN	202	OE1	7	3	2[C], 3[O],
GLN	202	CD	5	3	3[O], 1[C],
ASN	229	C	3	3	1[O], 1[C],
ASN	229	O	13	3	7[C], 1[N], 2[O],
GLY	230	N	5	3	2[O], 2[C],
GLY	230	C	22	3	2[N], 9[C], 5[O],
GLY	230	O	45	3	3[P], 16[O], 16[C], 2[N],
GLY	230	CA	14	3	1[N], 7[C], 3[O],
TYR	231	O	2	3	2[O],
TYR	231	CA	25	3	12[O], 10[C],
TYR	231	CD1	3	3	3[O],
TYR	231	CD2	12	3	8[O], 2[P], 2[C],
TYR	231	C	8	3	3[O], 5[C],
TYR	231	CE2	10	3	2[C], 6[O], 2[P],
TYR	231	CZ	5	3	1[C], 3[O], 1[P],
TYR	231	N	10	3	2[O], 5[C],
TYR	231	CB	22	3	10[O], 3[P], 5[C],
TYR	231	CE1	1	3	1[O],
TYR	231	CG	9	3	7[O], 1[P], 1[C],
GLY	232	N	17	3	2[N], 9[C], 6[O],
GLY	232	C	7	3	2[O], 3[C], 2[N],
GLY	232	O	2	3	2[C],
GLY	232	CA	16	3	4[N], 9[C], 3[O],
TRP	233	N	2	3	1[N], 1[C],
TRP	233	C	1	3	1[N],
TRP	233	O	7	3	4[N], 3[C],
PRO	235	CB	4	3	1[C], 3[N],
PRO	235	CD	11	3	6[N], 5[C],
PRO	235	N	2	3	2[N],
PRO	235	CG	14	3	6[C], 8[N],
TYR	239	CE2	8	3	4[C], 4[N],
TYR	239	CD2	5	3	1[C], 4[N],
TYR	239	CZ	1	3	1[N],
ILE	240	CG1	1	3	1[N],
GLN	243	CD	14	3	6[C], 8[N],
GLN	243	OE1	21	3	9[N], 12[C],
GLN	243	NE2	13	3	7[C], 6[N],
GLN	243	CG	6	3	3[N], 3[C],
THR	260	O	27	3	12[O], 3[P], 12[C],
THR	260	C	18	3	8[O], 1[P], 9[C],
THR	260	OG1	12	3	7[C], 5[O],
THR	260	CB	10	3	4[O], 6[C],
THR	260	CA	8	3	4[C], 4[O],
ALA	261	O	18	3	5[O], 6[N], 7[C],
ALA	261	CB	48	3	15[N], 28[C], 5[O],
ALA	261	N	25	3	6[O], 4[N], 15[C],
ALA	261	C	40	3	21[C], 6[N], 10[O], 3[P],
ALA	261	CA	46	3	6[O], 2[P], 29[C], 9[N],
LEU	262	N	47	3	24[C], 6[N], 14[O], 3[P],
LEU	262	CA	33	3	12[O], 3[P], 12[C], 6[N],
LEU	262	CD1	9	3	2[P], 7[O],
LEU	262	CB	27	3	9[C], 3[P], 15[O],
LEU	262	CD2	13	3	3[P], 9[O], 1[C],
LEU	262	O	51	3	3[P], 18[O], 24[C], 6[N],
LEU	262	C	38	3	17[C], 6[N], 12[O], 3[P],
LEU	262	CG	14	3	3[P], 9[O], 2[C],
LEU	263	CD1	8	3	4[N], 4[C],
LEU	263	CD2	15	3	9[C], 6[N],
LEU	263	C	3	3	3[O],
LEU	263	N	12	3	1[P], 5[O], 3[C], 3[N],
LEU	263	CG	9	3	4[C], 5[N],
LEU	263	CB	6	3	3[N], 3[C],
LEU	263	CA	8	3	3[O], 2[N], 3[C],
PRO	264	CB	1	3	1[O],
PRO	264	CA	1	3	1[O],
PRO	264	CD	5	3	4[O], 1[P],
PRO	264	N	3	3	3[O],
PRO	264	CG	3	3	2[O], 1[P],
PRO	269	CD	16	3	9[C], 7[N],
PRO	269	CA	6	3	6[N],
PRO	269	CB	19	3	10[C], 9[N],
PRO	269	CG	24	3	12[N], 12[C],
PRO	269	O	3	3	3[N],
PRO	269	N	4	3	4[N],
PRO	269	C	3	3	3[N],
ARG	270	O	2	3	2[N],
LEU	271	CG	19	3	11[C], 8[N],
LEU	271	CB	4	3	3[N], 1[C],
LEU	271	CD1	24	3	12[N], 12[C],
LEU	271	CD2	24	3	12[N], 12[C],
Total = 194


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