Atome 2 Filter

Binding Site Prediction
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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: S7M_A_6(5A1G) / Model_48(5A1G/A) = [5.0]	Download	1014.90	10.40	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL
Complex: AMP_B_3(5T8T) / Model_27(5T8T/B) = [4.7]	Download	1250.40	11.74	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL
Complex: PPK_A_4(5A1G) / Model_48(5A1G/A) = [3.6]	Download	270.82	-1.50	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL
Complex: 3PO_B_11(5T8S) / Model_28(5T8S/B) = [3.5]	Download	495.30	-1.64	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL
Complex: PPK_A_5(5A19) / Model_49(5A19/A) = [3.4]	Download	310.16	-3.91	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL
Consensus [pKd Mean = 4.04]	-	668 (s=393)	3 (s=6)	MREYAVFTSESVSEGHPDKMADQISDAILDAILKEDPYARVACETLVKTGAVVLAGEITTTANIDVEAVVRQTVNGIGYHHSDLGFDGSTCAVINMIGKQSPEIAQGVDRQKPEDQGAGDQGLMFGYASRETDVLMPAPISYAHRLMERQAELRRSGALPWLRPDAKSQVTFAYENGKPVRLDAVVLSTQHDPEITQTQLKEAVIEEIIKPIIPAEMFHAATKFHINPTGMFVIGGPVGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADKCEIQVSYAIGVAEPTSISINTFGTAKVSDELIIQLVREHFDLRPFGITRMLNLIQPMYKQTAAYGHFGREGSDTAFTWEKTDKVEALKDAAGL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	10	CD	32	6	22[O], 1[N], 9[P],
GLU	10	CG	11	6	9[O], 1[N], 1[P],
GLU	10	OE2	42	6	2[N], 31[O], 9[P],
GLU	10	OE1	35	6	2[C], 8[P], 2[N], 23[O],
GLU	10	CB	6	6	1[N], 4[O], 1[P],
SER	11	O	5	6	4[O], 1[N],
SER	11	C	1	6	1[O],
VAL	12	C	3	6	3[O],
VAL	12	CB	35	6	20[O], 1[N], 8[C], 6[P],
VAL	12	CA	8	6	1[P], 7[O],
VAL	12	CG1	49	6	7[P], 10[C], 1[N], 31[O],
VAL	12	CG2	26	6	18[O], 1[N], 2[C], 5[P],
VAL	12	N	1	6	1[O],
SER	13	O	2	6	2[O],
SER	13	CA	2	6	2[O],
SER	13	OG	4	6	2[C], 2[O],
SER	13	CB	2	6	2[O],
SER	13	N	3	6	3[O],
GLY	15	CA	2	6	2[O],
GLY	15	O	11	6	6[O], 1[P], 4[C],
GLY	15	C	11	6	6[O], 4[C], 1[P],
HIS	16	NE2	83	6	1[S], 19[C], 13[P], 45[O], 5[N],
HIS	16	CB	39	6	10[C], 6[P], 1[N], 22[O],
HIS	16	O	16	6	4[C], 1[P], 11[O],
HIS	16	CE1	78	6	1[S], 13[C], 13[P], 4[N], 47[O],
HIS	16	CA	32	6	9[C], 3[P], 20[O],
HIS	16	N	12	6	1[P], 5[C], 6[O],
HIS	16	CG	56	6	34[O], 3[N], 11[C], 8[P],
HIS	16	CD2	72	6	1[S], 17[C], 10[P], 4[N], 40[O],
HIS	16	C	30	6	19[O], 8[C], 3[P],
HIS	16	ND1	62	6	1[N], 38[O], 13[P], 10[C],
PRO	17	N	38	6	21[O], 7[P], 10[C],
PRO	17	CG	53	6	1[S], 13[C], 8[P], 29[O], 2[N],
PRO	17	CD	51	6	29[O], 2[N], 1[S], 12[C], 7[P],
PRO	17	O	6	6	6[O],
PRO	17	CA	27	6	18[O], 7[C], 2[P],
PRO	17	CB	36	6	22[O], 8[C], 6[P],
PRO	17	C	20	6	2[C], 1[P], 17[O],
ASP	18	C	9	6	9[O],
ASP	18	CG	61	6	40[O], 2[N], 13[P], 6[C],
ASP	18	O	1	6	1[O],
ASP	18	CA	26	6	4[P], 1[C], 1[N], 20[O],
ASP	18	OD2	63	6	13[P], 6[C], 2[N], 42[O],
ASP	18	CB	50	6	2[N], 33[O], 3[C], 12[P],
ASP	18	N	42	6	6[P], 7[C], 1[N], 28[O],
ASP	18	OD1	53	6	2[N], 36[O], 2[C], 13[P],
LYS	19	CD	1	6	1[O],
LYS	19	N	7	6	7[O],
LYS	48	NZ	4	6	2[O], 1[N], 1[C],
PRO	164	O	2	6	2[O],
PRO	164	C	2	6	2[O],
ASP	165	C	25	6	14[C], 4[N], 7[O],
ASP	165	OD2	51	6	3[P], 21[C], 1[S], 18[O], 8[N],
ASP	165	CG	42	6	6[N], 16[O], 2[P], 18[C],
ASP	165	O	26	6	6[O], 7[N], 13[C],
ASP	165	CA	16	6	9[C], 2[N], 5[O],
ASP	165	OD1	43	6	6[N], 16[O], 2[P], 18[C], 1[S],
ASP	165	N	4	6	2[C], 2[O],
ASP	165	CB	28	6	8[O], 5[N], 1[P], 14[C],
ALA	166	CA	24	6	12[C], 8[O], 4[N],
ALA	166	N	26	6	8[O], 4[N], 13[C], 1[P],
ALA	166	C	29	6	12[O], 4[N], 11[C], 2[P],
ALA	166	CB	6	6	3[C], 2[O], 1[N],
ALA	166	O	30	6	15[O], 3[N], 10[C], 2[P],
LYS	167	CG	63	6	1[S], 20[C], 7[P], 28[O], 7[N],
LYS	167	NZ	85	6	12[P], 25[C], 1[S], 41[O], 6[N],
LYS	167	CE	80	6	40[O], 6[N], 1[S], 21[C], 12[P],
LYS	167	CD	74	6	1[S], 23[C], 9[P], 32[O], 9[N],
LYS	167	CA	31	6	12[C], 1[P], 4[N], 14[O],
LYS	167	CB	48	6	6[N], 20[O], 16[C], 6[P],
LYS	167	O	8	6	3[C], 3[O], 2[N],
LYS	167	C	9	6	2[N], 4[O], 3[C],
LYS	167	N	28	6	1[P], 12[C], 4[N], 11[O],
SER	168	N	3	6	3[O],
GLN	169	NE2	2	6	2[O],
GLN	169	OE1	1	6	1[O],
VAL	186	CG1	1	6	1[C],
LEU	187	O	6	6	4[N], 2[C],
LEU	187	C	5	6	2[C], 3[N],
SER	188	C	22	6	13[C], 6[N], 3[O],
SER	188	O	24	6	6[N], 5[O], 13[C],
SER	188	CA	21	6	3[O], 7[N], 11[C],
SER	188	CB	33	6	10[N], 5[O], 18[C],
SER	188	N	10	6	6[C], 4[N],
SER	188	OG	29	6	4[O], 10[N], 15[C],
THR	189	CB	1	6	1[C],
THR	189	N	20	6	11[C], 7[N], 2[O],
THR	189	O	16	6	8[C], 8[N],
THR	189	C	22	6	11[C], 2[O], 9[N],
THR	189	CA	18	6	10[C], 6[N], 2[O],
GLN	190	CA	24	6	12[C], 2[O], 10[N],
GLN	190	CD	4	6	1[C], 1[O], 2[N],
GLN	190	N	26	6	14[C], 2[O], 10[N],
GLN	190	CB	23	6	2[O], 8[N], 13[C],
GLN	190	OE1	4	6	2[C], 2[O],
GLN	190	CG	15	6	1[O], 5[N], 9[C],
HIS	191	CD2	5	6	4[N], 1[C],
HIS	191	NE2	5	6	1[C], 4[N],
ILE	226	C	1	6	1[C],
ASN	227	CA	10	6	5[N], 5[C],
ASN	227	OD1	14	6	8[C], 6[N],
ASN	227	CB	7	6	3[C], 4[N],
ASN	227	O	7	6	3[C], 4[N],
ASN	227	C	9	6	4[C], 5[N],
ASN	227	N	4	6	2[C], 2[N],
ASN	227	CG	12	6	6[C], 6[N],
ASN	227	ND2	8	6	4[N], 4[C],
PRO	228	CG	6	6	4[N], 2[C],
PRO	228	C	9	6	4[C], 5[N],
PRO	228	CD	9	6	4[C], 5[N],
PRO	228	N	8	6	3[C], 5[N],
PRO	228	O	4	6	2[C], 2[N],
PRO	228	CB	4	6	2[N], 2[C],
PRO	228	CA	4	6	2[C], 2[N],
THR	229	C	10	6	5[N], 5[C],
THR	229	OG1	20	6	11[C], 9[N],
THR	229	N	14	6	8[C], 6[N],
THR	229	CB	22	6	10[N], 12[C],
THR	229	CA	14	6	8[C], 6[N],
THR	229	CG2	24	6	1[O], 10[N], 13[C],
THR	229	O	8	6	4[N], 4[C],
GLY	230	CA	7	6	4[N], 3[C],
GLY	230	C	7	6	3[C], 4[N],
GLY	230	N	9	6	5[N], 4[C],
GLY	230	O	3	6	3[N],
MET	231	CB	8	6	4[C], 4[N],
MET	231	N	11	6	5[N], 6[C],
MET	231	CG	5	6	2[C], 3[N],
MET	231	CA	10	6	4[N], 6[C],
MET	231	C	18	6	9[N], 9[C],
MET	231	O	20	6	10[N], 10[C],
MET	231	SD	2	6	2[N],
PHE	232	CD2	37	6	20[C], 1[P], 10[N], 6[O],
PHE	232	N	18	6	9[N], 9[C],
PHE	232	CD1	34	6	18[C], 10[N], 6[O],
PHE	232	CB	23	6	10[N], 13[C],
PHE	232	O	19	6	9[N], 10[C],
PHE	232	CE1	43	6	10[N], 10[O], 1[S], 21[C], 1[P],
PHE	232	CE2	45	6	10[N], 11[O], 2[P], 21[C], 1[S],
PHE	232	CA	21	6	10[N], 11[C],
PHE	232	CZ	46	6	2[P], 22[C], 1[S], 11[O], 10[N],
PHE	232	CG	32	6	10[N], 5[O], 17[C],
PHE	232	C	20	6	10[N], 10[C],
VAL	233	C	9	6	4[N], 5[C],
VAL	233	CG2	1	6	1[N],
VAL	233	N	15	6	9[C], 6[N],
VAL	233	CB	2	6	2[N],
VAL	233	CA	7	6	3[C], 4[N],
VAL	233	O	4	6	4[N],
ILE	234	CA	11	6	6[C], 5[N],
ILE	234	CG1	2	6	2[N],
ILE	234	CD1	1	6	1[N],
ILE	234	CB	10	6	6[C], 4[N],
ILE	234	C	22	6	9[N], 13[C],
ILE	234	N	10	6	4[N], 6[C],
ILE	234	O	30	6	16[C], 4[O], 10[N],
ILE	234	CG2	10	6	6[C], 4[N],
GLY	235	C	21	6	12[C], 5[O], 4[N],
GLY	235	O	12	6	6[C], 4[O], 2[N],
GLY	235	N	19	6	12[C], 6[N], 1[O],
GLY	235	CA	29	6	15[C], 6[O], 8[N],
GLY	236	C	17	6	2[N], 7[O], 1[P], 7[C],
GLY	236	N	23	6	14[C], 4[N], 5[O],
GLY	236	CA	17	6	4[N], 5[O], 8[C],
GLY	236	O	29	6	4[N], 11[O], 2[P], 11[C], 1[S],
PRO	237	CA	7	6	5[O], 1[C], 1[P],
PRO	237	O	2	6	2[O],
PRO	237	N	9	6	1[P], 4[C], 4[O],
PRO	237	C	7	6	6[O], 1[P],
PRO	237	CB	2	6	2[O],
PRO	237	CD	2	6	2[O],
VAL	238	O	9	6	6[O], 2[P], 1[C],
VAL	238	CB	7	6	5[O], 2[P],
VAL	238	N	7	6	5[O], 2[P],
VAL	238	C	11	6	7[O], 1[N], 2[P], 1[C],
VAL	238	CG1	3	6	2[O], 1[P],
VAL	238	CG2	2	6	2[O],
VAL	238	CA	7	6	2[P], 5[O],
GLY	239	N	25	6	10[O], 3[N], 3[P], 8[C], 1[S],
GLY	239	C	52	6	7[N], 17[O], 1[S], 25[C], 2[P],
GLY	239	CA	48	6	3[P], 23[C], 1[S], 14[O], 7[N],
GLY	239	O	50	6	7[N], 15[O], 2[P], 25[C], 1[S],
ASP	240	C	48	6	26[O], 1[N], 1[S], 15[C], 5[P],
ASP	240	OD1	84	6	39[O], 10[N], 1[S], 23[C], 11[P],
ASP	240	OD2	94	6	1[S], 28[C], 11[P], 12[N], 42[O],
ASP	240	N	47	6	6[N], 16[O], 2[P], 22[C], 1[S],
ASP	240	CB	72	6	7[N], 32[O], 7[P], 25[C], 1[S],
ASP	240	O	36	6	1[N], 19[O], 1[S], 12[C], 3[P],
ASP	240	CG	87	6	1[S], 28[C], 10[P], 38[O], 10[N],
ASP	240	CA	64	6	8[P], 20[C], 1[S], 29[O], 6[N],
CYS	241	SG	1	6	1[O],
CYS	241	O	54	6	11[P], 9[C], 1[S], 2[N], 31[O],
CYS	241	C	34	6	1[N], 23[O], 3[C], 7[P],
CYS	241	CB	6	6	4[O], 1[N], 1[P],
CYS	241	N	34	6	19[O], 1[N], 4[P], 9[C], 1[S],
CYS	241	CA	15	6	1[N], 11[O], 2[C], 1[P],
GLY	242	N	13	6	1[P], 12[O],
GLY	242	C	9	6	9[O],
GLY	242	CA	14	6	13[O], 1[P],
LEU	243	CA	3	6	3[O],
LEU	243	CG	5	6	5[O],
LEU	243	C	3	6	3[O],
LEU	243	O	7	6	7[O],
LEU	243	CB	4	6	4[O],
LEU	243	CD1	11	6	2[P], 9[O],
LEU	243	N	10	6	10[O],
GLY	245	O	6	6	6[O],
GLY	245	C	4	6	4[O],
ARG	246	CA	29	6	8[P], 19[O], 2[N],
ARG	246	N	16	6	13[O], 3[P],
ARG	246	CB	36	6	10[P], 2[N], 24[O],
ARG	246	CZ	44	6	31[O], 2[N], 11[P],
ARG	246	O	43	6	10[P], 31[O], 2[N],
ARG	246	C	34	6	10[P], 22[O], 2[N],
ARG	246	NE	45	6	11[P], 2[N], 32[O],
ARG	246	CG	23	6	17[O], 1[N], 5[P],
ARG	246	CD	26	6	1[N], 19[O], 6[P],
LYS	247	N	24	6	7[P], 16[O], 1[N],
LYS	247	CB	23	6	1[N], 14[O], 8[P],
LYS	247	CE	64	6	43[O], 2[N], 12[P], 7[C],
LYS	247	CG	42	6	9[P], 31[O], 2[N],
LYS	247	C	6	6	6[O],
LYS	247	CA	25	6	7[P], 1[N], 17[O],
LYS	247	CD	50	6	11[P], 2[C], 35[O], 2[N],
LYS	247	NZ	69	6	2[N], 46[O], 13[P], 8[C],
ILE	248	N	6	6	6[O],
VAL	250	CG2	10	6	1[P], 1[N], 8[O],
Total = 227


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