Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C5_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 C5_S1
Complex: TD4_A_3(3N9S) / Model_43(3N9S/A) = [6.0]	Download	1039.80	-5.05	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK
Complex: PH4_A_5(3C56) / Model_10(3C56/A) = [5.0]	Download	756.42	-0.41	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK
Complex: PGH_B_6(2ISV) / Model_23(2ISV/B) = [4.7]	Download	296.24	-16.67	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK
Complex: CIT_A_3(5U7S) / Model_1(5U7S/A) = [4.4]	Download	348.23	-0.79	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK
Complex: 13P_A_5(2FJK) / Model_13(2FJK/A) = [4.4]	Download	234.46	-16.67	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK
Consensus [pKd Mean = 4.90]	-	535 (s=311)	-7 (s=7)	MALISMRQLLDHAAEHNYGVPAFNVNNLEQMRAIMLAADATNSPVIVQASAGARKYAGAPFLRHLILAAIEEWPHIPVVMHQDHGTSPDVCQRSIQLGFSSVMMDGSLGADGKTPTTYDYNVDVTRQVVAMAHACGVSVEGEIGCLGSLETGMAGEEDGVGAEGVLDHSQLLTSAEEAKQFVADTNVDALAIAVGTSHGAYKFTRPPTGDILAIDRIKEIHVALPNTHLVMHGSSSVPQEWLKVINEFGGNIGDTYGVPVEQLVEAIKHGVRKINIDTDLRLASTGAIRRFMAENPAEFDPRKYFAKTVDSMKQICIDRYEAFGTAGNADKIRPISLEKMVDRYK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ALA	22	O	1	5	1[N],
ASN	24	OD1	26	5	14[C], 9[O], 3[N],
ASN	24	CG	24	5	5[O], 3[N], 16[C],
ASN	24	CB	9	5	1[O], 2[N], 6[C],
ASN	24	ND2	32	5	3[N], 12[O], 17[C],
ASN	26	OD1	3	5	1[P], 2[O],
ASN	26	ND2	2	5	2[O],
ASN	26	CG	2	5	2[O],
GLN	48	OE1	4	5	1[N], 3[O],
GLN	48	CG	1	5	1[O],
GLN	48	CD	8	5	2[C], 3[O], 3[N],
GLN	48	NE2	20	5	7[O], 3[N], 10[C],
SER	50	N	5	5	3[O], 2[C],
SER	50	O	2	5	2[O],
SER	50	CA	12	5	4[C], 2[P], 6[O],
SER	50	C	4	5	4[O],
SER	50	OG	14	5	4[C], 2[P], 8[O],
SER	50	CB	16	5	6[C], 2[P], 8[O],
ALA	51	N	4	5	4[O],
ALA	51	C	1	5	1[O],
GLY	52	O	1	5	1[O],
GLY	52	N	6	5	4[O], 2[P],
GLY	52	CA	6	5	2[P], 4[O],
GLY	52	C	4	5	1[P], 3[O],
ALA	53	CA	2	5	2[O],
ALA	53	CB	2	5	2[O],
ALA	53	N	5	5	1[P], 4[O],
ASP	83	CA	4	5	4[O],
ASP	83	C	3	5	1[C], 2[O],
ASP	83	OD2	31	5	12[O], 3[N], 16[C],
ASP	83	O	2	5	2[C],
ASP	83	CG	24	5	9[O], 3[N], 12[C],
ASP	83	CB	14	5	7[C], 4[O], 3[N],
ASP	83	OD1	23	5	11[C], 9[O], 3[N],
HIS	84	CD2	24	5	11[C], 10[O], 3[N],
HIS	84	NE2	26	5	10[O], 3[N], 13[C],
HIS	84	CG	10	5	4[O], 2[N], 4[C],
HIS	84	CB	4	5	2[C], 2[O],
HIS	84	N	2	5	2[O],
HIS	84	ND1	7	5	2[C], 5[O],
HIS	84	CE1	14	5	8[O], 3[N], 3[C],
MET	103	SD	1	5	1[O],
LEU	146	CD1	5	5	5[O],
THR	196	OG1	1	5	1[O],
SER	197	O	22	5	3[C], 15[O], 4[P],
SER	197	C	20	5	4[P], 15[O], 1[C],
SER	197	CA	1	5	1[O],
HIS	198	NE2	38	5	18[C], 16[O], 3[N], 1[P],
HIS	198	CA	40	5	13[C], 23[O], 4[P],
HIS	198	CG	51	5	24[O], 3[N], 4[P], 20[C],
HIS	198	N	25	5	18[O], 4[P], 3[C],
HIS	198	O	13	5	10[O], 2[P], 1[C],
HIS	198	ND1	46	5	20[C], 23[O], 2[N], 1[P],
HIS	198	C	25	5	5[C], 16[O], 4[P],
HIS	198	CD2	47	5	18[C], 3[P], 23[O], 3[N],
HIS	198	CE1	41	5	19[C], 3[N], 18[O], 1[P],
HIS	198	CB	43	5	16[C], 4[P], 22[O], 1[N],
GLY	199	C	19	5	2[C], 4[P], 13[O],
GLY	199	CA	22	5	3[C], 15[O], 4[P],
GLY	199	N	31	5	4[P], 21[O], 6[C],
GLY	199	O	25	5	18[O], 4[P], 3[C],
ALA	200	N	5	5	5[O],
ALA	200	CA	1	5	1[O],
LYS	202	CD	6	5	5[O], 1[C],
LYS	202	CE	25	5	19[O], 4[P], 2[C],
LYS	202	CG	5	5	5[O],
LYS	202	NZ	31	5	6[C], 21[O], 4[P],
MET	231	O	12	5	6[O], 6[C],
MET	231	C	6	5	1[C], 5[O],
HIS	232	CA	30	5	3[N], 15[O], 12[C],
HIS	232	N	11	5	6[O], 5[C],
HIS	232	ND1	24	5	11[C], 10[O], 3[N],
HIS	232	O	21	5	6[C], 15[O],
HIS	232	C	36	5	4[P], 17[O], 2[N], 13[C],
HIS	232	CG	22	5	10[O], 3[N], 9[C],
HIS	232	CB	27	5	9[C], 15[O], 3[N],
HIS	232	NE2	13	5	3[C], 9[O], 1[N],
HIS	232	CE1	18	5	3[N], 10[O], 5[C],
HIS	232	CD2	14	5	9[O], 1[N], 4[C],
GLY	233	C	41	5	24[O], 4[P], 13[C],
GLY	233	CA	49	5	4[P], 3[N], 27[O], 15[C],
GLY	233	N	50	5	14[C], 4[P], 29[O], 3[N],
GLY	233	O	26	5	18[O], 4[P], 4[C],
SER	234	OG	3	5	3[O],
SER	234	CB	7	5	1[C], 6[O],
SER	234	C	23	5	5[C], 14[O], 4[P],
SER	234	N	42	5	24[O], 4[P], 14[C],
SER	234	CA	26	5	4[P], 16[O], 6[C],
SER	234	O	10	5	9[O], 1[C],
SER	235	CB	31	5	4[P], 20[O], 7[C],
SER	235	O	9	5	1[C], 6[O], 2[P],
SER	235	N	29	5	4[P], 19[O], 6[C],
SER	235	OG	33	5	9[C], 20[O], 4[P],
SER	235	CA	25	5	3[C], 18[O], 4[P],
SER	235	C	14	5	1[C], 10[O], 3[P],
SER	236	N	3	5	3[O],
LYS	273	NZ	1	5	1[O],
ASN	275	C	46	5	4[P], 3[N], 24[O], 15[C],
ASN	275	ND2	29	5	3[N], 12[O], 14[C],
ASN	275	O	46	5	4[P], 24[O], 3[N], 15[C],
ASN	275	CG	28	5	13[C], 12[O], 3[N],
ASN	275	CB	33	5	15[C], 3[N], 15[O],
ASN	275	CA	30	5	3[N], 14[O], 13[C],
ASN	275	N	16	5	6[O], 1[N], 9[C],
ASN	275	OD1	19	5	7[C], 9[O], 3[N],
ILE	276	CA	34	5	14[C], 1[N], 15[O], 4[P],
ILE	276	CG2	6	5	5[O], 1[C],
ILE	276	CB	9	5	5[O], 4[C],
ILE	276	O	17	5	6[O], 1[N], 10[C],
ILE	276	C	36	5	15[C], 4[P], 15[O], 2[N],
ILE	276	N	41	5	4[P], 3[N], 19[O], 15[C],
ILE	276	CD1	1	5	1[O],
ILE	276	CG1	5	5	5[O],
ASP	277	CA	41	5	4[P], 1[N], 19[O], 17[C],
ASP	277	CG	44	5	19[C], 18[O], 3[N], 4[P],
ASP	277	N	48	5	17[C], 4[P], 24[O], 3[N],
ASP	277	OD1	20	5	9[O], 1[N], 10[C],
ASP	277	CB	54	5	22[C], 4[P], 25[O], 3[N],
ASP	277	O	11	5	3[C], 7[O], 1[P],
ASP	277	OD2	41	5	4[P], 18[O], 2[N], 17[C],
ASP	277	C	31	5	9[C], 4[P], 18[O],
THR	278	OG1	33	5	4[P], 21[O], 8[C],
THR	278	N	34	5	21[O], 4[P], 9[C],
THR	278	CB	29	5	4[C], 21[O], 4[P],
THR	278	CG2	20	5	2[C], 14[O], 4[P],
THR	278	C	15	5	10[O], 4[P], 1[C],
THR	278	CA	27	5	5[C], 4[P], 18[O],
THR	278	O	5	5	5[O],
ASP	279	OD1	2	5	2[O],
ASP	279	N	12	5	7[O], 4[P], 1[C],
ASP	279	CA	5	5	5[O],
ASP	279	CG	4	5	4[O],
ASP	279	CB	3	5	3[O],
ARG	281	CD	2	5	1[O], 1[C],
ARG	281	CZ	9	5	3[C], 1[P], 5[O],
ARG	281	NE	8	5	2[C], 1[P], 5[O],
Total = 136


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