Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: XK3_A_2(2XK3) / Model_5(2XK3/A) = [6.1]	Download	1182.45	20.75	MEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLDWLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
Consensus [pKd Mean = 6.10]	-	1182 (s=0)	20 (s=0)	MEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLDWLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	8	CE	2	1	2[C],
LYS	8	NZ	2	1	2[C],
ASN	9	C	1	1	1[C],
ASN	9	O	1	1	1[C],
ILE	10	O	8	1	1[S], 7[C],
ILE	10	CD1	18	1	1[S], 3[N], 14[C],
ILE	10	CG1	16	1	1[S], 3[N], 12[C],
ILE	10	CB	17	1	1[S], 3[N], 13[C],
ILE	10	N	7	1	1[S], 6[C],
ILE	10	CG2	17	1	1[S], 3[N], 13[C],
ILE	10	CA	10	1	1[S], 1[N], 8[C],
ILE	10	C	9	1	1[S], 1[N], 7[C],
GLY	11	O	1	1	1[C],
GLY	11	N	9	1	1[S], 1[N], 7[C],
GLY	11	CA	7	1	1[S], 1[N], 5[C],
THR	17	C	1	1	1[C],
THR	17	O	1	1	1[C],
CYS	18	CA	7	1	1[N], 6[C],
CYS	18	C	6	1	1[N], 5[C],
CYS	18	CB	18	1	1[S], 1[O], 3[N], 13[C],
CYS	18	N	2	1	2[C],
CYS	18	SG	18	1	1[S], 2[O], 3[N], 12[C],
CYS	18	O	2	1	1[N], 1[C],
THR	19	N	6	1	1[N], 5[C],
THR	19	C	3	1	1[N], 2[C],
THR	19	O	5	1	2[N], 3[C],
LEU	20	N	4	1	1[N], 3[C],
LEU	20	CG	4	1	1[N], 3[C],
LEU	20	CA	4	1	1[N], 3[C],
LEU	20	CB	5	1	1[N], 4[C],
LEU	20	CD2	3	1	3[C],
LEU	20	CD1	8	1	2[N], 6[C],
TYR	30	O	4	1	2[N], 2[C],
TYR	30	C	4	1	2[N], 2[C],
TYR	30	CA	3	1	1[C], 2[N],
VAL	31	C	8	1	2[N], 6[C],
VAL	31	N	6	1	2[N], 4[C],
VAL	31	O	5	1	3[C], 2[N],
VAL	31	CA	11	1	3[N], 8[C],
VAL	31	CB	16	1	3[N], 13[C],
VAL	31	CG1	18	1	1[S], 3[N], 14[C],
VAL	31	CG2	17	1	1[S], 3[N], 13[C],
ILE	32	C	5	1	4[C], 1[N],
ILE	32	N	7	1	5[C], 2[N],
ILE	32	O	6	1	1[N], 5[C],
ILE	32	CA	2	1	1[C], 1[N],
LYS	33	CB	9	1	2[O], 7[C],
LYS	33	C	1	1	1[C],
LYS	33	CE	9	1	2[O], 7[C],
LYS	33	N	7	1	1[O], 6[C],
LYS	33	NZ	9	1	2[O], 7[C],
LYS	33	CD	9	1	2[O], 7[C],
LYS	33	CG	8	1	2[O], 6[C],
LYS	33	CA	8	1	2[O], 6[C],
LEU	55	CD2	2	1	1[O], 1[C],
LEU	55	CG	1	1	1[O],
LEU	55	CD1	1	1	1[O],
ILE	64	CG2	15	1	2[O], 3[N], 10[C],
ILE	64	CB	13	1	2[O], 9[C], 2[N],
ILE	64	N	4	1	1[O], 2[C], 1[N],
ILE	64	O	4	1	1[O], 2[C], 1[N],
ILE	64	CG1	15	1	2[O], 3[N], 10[C],
ILE	64	C	4	1	1[O], 2[C], 1[N],
ILE	64	CA	7	1	1[O], 1[N], 5[C],
ILE	64	CD1	15	1	1[O], 3[N], 11[C],
ASN	65	C	2	1	1[C], 1[N],
ASN	65	N	3	1	2[C], 1[N],
ASN	65	O	3	1	2[C], 1[N],
TYR	66	CE1	10	1	2[O], 7[C], 1[N],
TYR	66	CD2	4	1	1[O], 3[C],
TYR	66	CB	1	1	1[O],
TYR	66	CE2	6	1	2[O], 4[C],
TYR	66	CG	4	1	1[O], 3[C],
TYR	66	CZ	10	1	2[O], 7[C], 1[N],
TYR	66	CD1	8	1	2[O], 5[C], 1[N],
ILE	80	CG1	1	1	1[O],
ILE	80	CD1	1	1	1[O],
ILE	80	CG2	2	1	1[O], 1[C],
ILE	80	O	3	1	1[O], 2[C],
ILE	80	CB	1	1	1[O],
VAL	81	C	1	1	1[N],
MET	82	CG	16	1	2[O], 3[N], 11[C],
MET	82	N	3	1	1[N], 2[C],
MET	82	CA	7	1	5[C], 2[N],
MET	82	CE	14	1	2[O], 9[C], 3[N],
MET	82	O	6	1	4[C], 2[N],
MET	82	C	7	1	5[C], 2[N],
MET	82	SD	16	1	2[O], 3[N], 11[C],
MET	82	CB	12	1	1[O], 9[C], 2[N],
GLU	83	C	11	1	3[N], 8[C],
GLU	83	CD	3	1	1[C], 2[N],
GLU	83	OE2	3	1	1[N], 2[C],
GLU	83	O	14	1	3[N], 11[C],
GLU	83	CG	3	1	1[C], 2[N],
GLU	83	CB	8	1	2[N], 6[C],
GLU	83	OE1	3	1	1[C], 2[N],
GLU	83	CA	8	1	2[N], 6[C],
GLU	83	N	7	1	5[C], 2[N],
TYR	84	CE1	15	1	1[S], 3[N], 11[C],
TYR	84	O	8	1	3[N], 5[C],
TYR	84	CD1	14	1	1[S], 3[N], 10[C],
TYR	84	CE2	9	1	2[N], 7[C],
TYR	84	C	13	1	3[N], 10[C],
TYR	84	CG	11	1	3[N], 8[C],
TYR	84	CA	13	1	3[N], 10[C],
TYR	84	CD2	9	1	2[N], 7[C],
TYR	84	CZ	12	1	3[N], 9[C],
TYR	84	N	9	1	3[N], 6[C],
TYR	84	CB	10	1	3[N], 7[C],
ALA	85	O	17	1	1[S], 3[N], 13[C],
ALA	85	CB	18	1	1[S], 3[N], 14[C],
ALA	85	N	17	1	1[S], 3[N], 13[C],
ALA	85	CA	15	1	1[S], 3[N], 11[C],
ALA	85	C	16	1	1[S], 3[N], 12[C],
GLU	86	C	12	1	1[S], 2[N], 9[C],
GLU	86	OE1	1	1	1[C],
GLU	86	N	13	1	1[S], 3[N], 9[C],
GLU	86	CA	13	1	1[S], 3[N], 9[C],
GLU	86	CD	1	1	1[C],
GLU	86	CG	3	1	3[C],
GLU	86	O	10	1	1[S], 1[N], 8[C],
GLU	86	CB	7	1	1[N], 6[C],
SER	87	OG	1	1	1[C],
SER	87	C	11	1	1[S], 2[N], 8[C],
SER	87	N	12	1	1[S], 2[N], 9[C],
SER	87	CA	10	1	1[S], 1[N], 8[C],
SER	87	O	9	1	1[S], 8[C],
SER	87	CB	5	1	5[C],
GLY	88	N	14	1	1[S], 3[N], 10[C],
GLY	88	C	16	1	1[S], 2[N], 13[C],
GLY	88	O	16	1	1[S], 3[N], 12[C],
GLY	88	CA	15	1	1[S], 3[N], 11[C],
ASP	89	N	16	1	1[S], 2[N], 13[C],
ASP	89	OD1	11	1	1[S], 1[N], 9[C],
ASP	89	CG	7	1	1[S], 1[N], 5[C],
ASP	89	CA	15	1	1[S], 2[N], 12[C],
ASP	89	CB	13	1	1[S], 1[N], 11[C],
ASP	89	C	7	1	1[S], 1[N], 5[C],
ASP	89	OD2	5	1	1[S], 4[C],
ASP	89	O	5	1	1[S], 4[C],
VAL	90	N	2	1	1[S], 1[C],
THR	92	CB	3	1	1[S], 2[C],
THR	92	N	1	1	1[C],
THR	92	OG1	5	1	1[S], 4[C],
THR	92	CA	1	1	1[C],
THR	92	CG2	2	1	2[C],
ARG	129	CZ	1	1	1[O],
GLN	134	C	3	1	1[S], 1[O], 1[C],
GLN	134	O	12	1	1[S], 1[O], 1[N], 9[C],
ASN	135	O	6	1	2[O], 4[C],
ASN	135	CG	6	1	2[O], 4[C],
ASN	135	ND2	4	1	2[O], 2[C],
ASN	135	OD1	9	1	2[O], 7[C],
ASN	135	CA	7	1	2[O], 5[C],
ASN	135	C	5	1	1[O], 4[C],
ASN	135	CB	5	1	2[O], 3[C],
ILE	136	CA	1	1	1[C],
ILE	136	O	5	1	1[S], 1[N], 3[C],
ILE	136	C	3	1	1[S], 1[N], 1[C],
ILE	136	N	1	1	1[C],
PHE	137	CZ	21	1	1[S], 2[O], 3[N], 15[C],
PHE	137	CE2	22	1	1[S], 2[O], 3[N], 16[C],
PHE	137	CD2	23	1	1[S], 2[O], 3[N], 17[C],
PHE	137	CB	17	1	1[S], 3[N], 13[C],
PHE	137	CA	14	1	1[S], 3[N], 10[C],
PHE	137	CG	21	1	1[S], 2[O], 3[N], 15[C],
PHE	137	C	9	1	1[S], 2[N], 6[C],
PHE	137	CD1	18	1	1[S], 2[O], 3[N], 12[C],
PHE	137	CE1	19	1	1[S], 2[O], 3[N], 13[C],
PHE	137	N	8	1	1[S], 1[N], 6[C],
LEU	138	CA	1	1	1[C],
LEU	138	O	12	1	1[S], 3[N], 8[C],
LEU	138	N	9	1	1[S], 2[N], 6[C],
LEU	138	C	4	1	1[N], 3[C],
THR	139	CG2	2	1	2[N],
THR	139	N	2	1	1[N], 1[C],
THR	139	CA	2	1	1[N], 1[C],
HIS	140	CE1	4	1	1[N], 3[C],
HIS	140	CD2	1	1	1[C],
HIS	140	NE2	2	1	2[C],
LYS	145	O	2	1	2[C],
LYS	145	CB	1	1	1[C],
LYS	145	C	1	1	1[C],
LEU	146	C	5	1	1[O], 4[C],
LEU	146	O	5	1	1[O], 4[C],
GLY	147	O	6	1	2[O], 4[C],
GLY	147	C	8	1	2[O], 6[C],
GLY	147	N	7	1	2[O], 5[C],
GLY	147	CA	9	1	2[O], 7[C],
ASP	148	C	6	1	2[O], 4[C],
ASP	148	CG	8	1	2[O], 6[C],
ASP	148	OD1	9	1	2[O], 7[C],
ASP	148	CB	7	1	2[O], 5[C],
ASP	148	N	9	1	2[O], 7[C],
ASP	148	OD2	8	1	2[O], 6[C],
ASP	148	O	4	1	2[O], 2[C],
ASP	148	CA	7	1	2[O], 5[C],
PHE	149	CZ	12	1	1[S], 2[O], 1[N], 8[C],
PHE	149	CE2	9	1	2[O], 7[C],
PHE	149	CD1	9	1	2[O], 7[C],
PHE	149	CB	7	1	2[O], 5[C],
PHE	149	N	7	1	2[O], 5[C],
PHE	149	CE1	11	1	2[O], 1[N], 8[C],
PHE	149	CD2	9	1	2[O], 7[C],
PHE	149	O	4	1	2[O], 2[C],
PHE	149	C	4	1	2[O], 2[C],
PHE	149	CG	9	1	2[O], 7[C],
PHE	149	CA	6	1	2[O], 4[C],
GLY	150	N	3	1	2[O], 1[C],
GLY	150	CA	2	1	2[O],
Total = 210


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