Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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_8(2XK3/A) = [5.9]	Download	1062.27	31.22	MEKYTQLKVLGKGSFGSAWLIQRNADRAQFVAKEVRLGGLKPAERESAQKEIDMLRTLNHPNITRYVDHFEHKGSLFIVMEYANGGDLYMRIKQQQGQLFSEKGILQCFSQICLALSYMHERRILHRDLKTQNVFLTKDGVVKVGDFGISTVLRNTYELKHTICGTPYYFSPELCLNKPYNNKSDVWALGCILYEMTTLNHAFDGSNMKALVQKILKGVYPPIHPMYSSNLSRLISSMLQIDPHKRPNVSQVLDLSFIREALAGLREEVQVARADRRSVVSVEERAHMQEAAARRKEEYRRKELEAAATLAKAQQQQQAILMQQQLEGEERRRNLVEQQRRLQRQQELALQERKRALDERVREQRKLQGQKSKVDAKAHHHREKQWDENMKEQVIEEQRRREAEEHHPRSDCQSPPQLQQERLQQQQEQSAAEAYREMRRQAAANKQRCYRESVFPGGAPCSQQRQQDESSAVPPGQPPPPRTPPSSSHYCSRKMTPEELEDARSQAFWQMRREAMDNRKKMLGHDVTDTGEPRAPTSAEAAPGASPASSNGKSASVASVPAPPQMSTLPPPSSAAAEETKPTKKSMSRKDKFTPESTGAQLPAPSPAPAVLLPPGAAAAAVPQEVDNGMTPDGEEGLHNFLNGEAAAASPTEAEDRRRDDDYNALDTVIGETLKADRKKNFKDDFDDAAFGEATDSSRLVLDGKTFHLPNVSATDPLMHRIESLRIFLEKEMGDDDLIKCYRAMNNISASDDEVMHQLQSALPPSKQRFIPLVAHLVVCEDAFNRQGASSSASASAIGL
Consensus [pKd Mean = 5.90]	-	1062 (s=0)	31 (s=0)	MEKYTQLKVLGKGSFGSAWLIQRNADRAQFVAKEVRLGGLKPAERESAQKEIDMLRTLNHPNITRYVDHFEHKGSLFIVMEYANGGDLYMRIKQQQGQLFSEKGILQCFSQICLALSYMHERRILHRDLKTQNVFLTKDGVVKVGDFGISTVLRNTYELKHTICGTPYYFSPELCLNKPYNNKSDVWALGCILYEMTTLNHAFDGSNMKALVQKILKGVYPPIHPMYSSNLSRLISSMLQIDPHKRPNVSQVLDLSFIREALAGLREEVQVARADRRSVVSVEERAHMQEAAARRKEEYRRKELEAAATLAKAQQQQQAILMQQQLEGEERRRNLVEQQRRLQRQQELALQERKRALDERVREQRKLQGQKSKVDAKAHHHREKQWDENMKEQVIEEQRRREAEEHHPRSDCQSPPQLQQERLQQQQEQSAAEAYREMRRQAAANKQRCYRESVFPGGAPCSQQRQQDESSAVPPGQPPPPRTPPSSSHYCSRKMTPEELEDARSQAFWQMRREAMDNRKKMLGHDVTDTGEPRAPTSAEAAPGASPASSNGKSASVASVPAPPQMSTLPPPSSAAAEETKPTKKSMSRKDKFTPESTGAQLPAPSPAPAVLLPPGAAAAAVPQEVDNGMTPDGEEGLHNFLNGEAAAASPTEAEDRRRDDDYNALDTVIGETLKADRKKNFKDDFDDAAFGEATDSSRLVLDGKTFHLPNVSATDPLMHRIESLRIFLEKEMGDDDLIKCYRAMNNISASDDEVMHQLQSALPPSKQRFIPLVAHLVVCEDAFNRQGASSSASASAIGL

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],
VAL	9	C	1	1	1[C],
VAL	9	O	1	1	1[C],
LEU	10	CD2	13	1	1[S], 2[N], 10[C],
LEU	10	CG	16	1	1[S], 3[N], 12[C],
LEU	10	O	8	1	1[S], 7[C],
LEU	10	CA	10	1	1[S], 1[N], 8[C],
LEU	10	CD1	18	1	1[S], 3[N], 14[C],
LEU	10	C	9	1	1[S], 1[N], 7[C],
LEU	10	CB	17	1	1[S], 3[N], 13[C],
LEU	10	N	7	1	1[S], 6[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],
SER	17	C	1	1	1[C],
SER	17	O	1	1	1[C],
ALA	18	CB	19	1	1[S], 1[O], 3[N], 14[C],
ALA	18	C	6	1	1[N], 5[C],
ALA	18	N	2	1	2[C],
ALA	18	CA	7	1	1[N], 6[C],
ALA	18	O	2	1	1[N], 1[C],
TRP	19	O	5	1	2[N], 3[C],
TRP	19	N	6	1	1[N], 5[C],
TRP	19	C	3	1	1[N], 2[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],
GLN	29	NE2	4	1	1[N], 3[C],
PHE	30	C	4	1	2[N], 2[C],
PHE	30	CA	3	1	1[C], 2[N],
PHE	30	O	4	1	2[N], 2[C],
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],
ALA	32	C	5	1	4[C], 1[N],
ALA	32	O	6	1	1[N], 5[C],
ALA	32	CA	2	1	1[C], 1[N],
ALA	32	N	7	1	5[C], 2[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],
THR	64	C	4	1	1[O], 2[C], 1[N],
THR	64	OG1	14	1	2[O], 9[C], 3[N],
THR	64	O	4	1	1[O], 2[C], 1[N],
THR	64	CG2	15	1	2[O], 3[N], 10[C],
THR	64	CB	13	1	2[O], 9[C], 2[N],
THR	64	N	4	1	1[O], 2[C], 1[N],
THR	64	CA	7	1	1[O], 1[N], 5[C],
ARG	65	N	3	1	2[C], 1[N],
ARG	65	O	3	1	2[C], 1[N],
ARG	65	C	2	1	1[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	78	O	3	1	1[O], 2[C],
ILE	78	CD1	1	1	1[O],
ILE	78	CB	1	1	1[O],
ILE	78	CG1	1	1	1[O],
ILE	78	CG2	2	1	1[O], 1[C],
VAL	79	C	1	1	1[N],
MET	80	CE	14	1	2[O], 9[C], 3[N],
MET	80	CB	12	1	1[O], 9[C], 2[N],
MET	80	SD	16	1	2[O], 3[N], 11[C],
MET	80	CG	16	1	2[O], 3[N], 11[C],
MET	80	CA	7	1	5[C], 2[N],
MET	80	O	6	1	4[C], 2[N],
MET	80	C	7	1	5[C], 2[N],
MET	80	N	3	1	1[N], 2[C],
GLU	81	N	7	1	5[C], 2[N],
GLU	81	OE1	3	1	1[C], 2[N],
GLU	81	OE2	3	1	1[N], 2[C],
GLU	81	C	11	1	3[N], 8[C],
GLU	81	CB	8	1	2[N], 6[C],
GLU	81	CD	3	1	1[C], 2[N],
GLU	81	O	14	1	3[N], 11[C],
GLU	81	CG	3	1	1[C], 2[N],
GLU	81	CA	8	1	2[N], 6[C],
TYR	82	CD1	14	1	1[S], 3[N], 10[C],
TYR	82	CB	10	1	3[N], 7[C],
TYR	82	CE1	15	1	1[S], 3[N], 11[C],
TYR	82	O	8	1	3[N], 5[C],
TYR	82	CG	11	1	3[N], 8[C],
TYR	82	CE2	9	1	2[N], 7[C],
TYR	82	N	9	1	3[N], 6[C],
TYR	82	CD2	9	1	2[N], 7[C],
TYR	82	C	13	1	3[N], 10[C],
TYR	82	CA	13	1	3[N], 10[C],
TYR	82	CZ	12	1	3[N], 9[C],
ALA	83	CA	15	1	1[S], 3[N], 11[C],
ALA	83	C	16	1	1[S], 3[N], 12[C],
ALA	83	O	17	1	1[S], 3[N], 13[C],
ALA	83	CB	18	1	1[S], 3[N], 14[C],
ALA	83	N	17	1	1[S], 3[N], 13[C],
ASN	84	CB	6	1	1[N], 5[C],
ASN	84	ND2	2	1	2[C],
ASN	84	N	13	1	1[S], 3[N], 9[C],
ASN	84	OD1	5	1	1[N], 4[C],
ASN	84	C	12	1	1[S], 2[N], 9[C],
ASN	84	CG	5	1	1[N], 4[C],
ASN	84	CA	13	1	1[S], 3[N], 9[C],
ASN	84	O	10	1	1[S], 1[N], 8[C],
GLY	85	N	12	1	1[S], 2[N], 9[C],
GLY	85	CA	10	1	1[S], 1[N], 8[C],
GLY	85	C	11	1	1[S], 2[N], 8[C],
GLY	85	O	9	1	1[S], 8[C],
GLY	86	N	14	1	1[S], 3[N], 10[C],
GLY	86	CA	15	1	1[S], 3[N], 11[C],
GLY	86	O	16	1	1[S], 3[N], 12[C],
GLY	86	C	16	1	1[S], 2[N], 13[C],
ASP	87	C	7	1	1[S], 1[N], 5[C],
ASP	87	CA	15	1	1[S], 2[N], 12[C],
ASP	87	OD2	5	1	1[S], 4[C],
ASP	87	CB	13	1	1[S], 1[N], 11[C],
ASP	87	CG	7	1	1[S], 1[N], 5[C],
ASP	87	N	16	1	1[S], 2[N], 13[C],
ASP	87	OD1	11	1	1[S], 1[N], 9[C],
ASP	87	O	5	1	1[S], 4[C],
LEU	88	N	2	1	1[S], 1[C],
MET	90	CE	2	1	2[C],
MET	90	SD	3	1	1[S], 2[C],
MET	90	CA	1	1	1[C],
MET	90	N	1	1	1[C],
MET	90	CG	5	1	1[S], 4[C],
MET	90	CB	3	1	1[S], 2[C],
ARG	127	CZ	1	1	1[O],
GLN	132	C	3	1	1[S], 1[O], 1[C],
GLN	132	O	12	1	1[S], 1[O], 1[N], 9[C],
ASN	133	CA	7	1	2[O], 5[C],
ASN	133	O	6	1	2[O], 4[C],
ASN	133	OD1	9	1	2[O], 7[C],
ASN	133	CB	5	1	2[O], 3[C],
ASN	133	ND2	4	1	2[O], 2[C],
ASN	133	CG	6	1	2[O], 4[C],
ASN	133	C	5	1	1[O], 4[C],
VAL	134	C	3	1	1[S], 1[N], 1[C],
VAL	134	CA	1	1	1[C],
VAL	134	O	5	1	1[S], 1[N], 3[C],
VAL	134	N	1	1	1[C],
PHE	135	CZ	21	1	1[S], 2[O], 3[N], 15[C],
PHE	135	CE1	19	1	1[S], 2[O], 3[N], 13[C],
PHE	135	C	9	1	1[S], 2[N], 6[C],
PHE	135	N	8	1	1[S], 1[N], 6[C],
PHE	135	CB	17	1	1[S], 3[N], 13[C],
PHE	135	CG	21	1	1[S], 2[O], 3[N], 15[C],
PHE	135	CE2	22	1	1[S], 2[O], 3[N], 16[C],
PHE	135	CD2	23	1	1[S], 2[O], 3[N], 17[C],
PHE	135	CD1	18	1	1[S], 2[O], 3[N], 12[C],
PHE	135	CA	14	1	1[S], 3[N], 10[C],
LEU	136	C	4	1	1[N], 3[C],
LEU	136	O	12	1	1[S], 3[N], 8[C],
LEU	136	CA	1	1	1[C],
LEU	136	N	9	1	1[S], 2[N], 6[C],
THR	137	N	2	1	1[N], 1[C],
THR	137	CA	2	1	1[N], 1[C],
THR	137	CG2	2	1	2[N],
LYS	143	O	2	1	2[C],
LYS	143	CB	1	1	1[C],
LYS	143	C	1	1	1[C],
VAL	144	C	5	1	1[O], 4[C],
VAL	144	O	5	1	1[O], 4[C],
GLY	145	CA	9	1	2[O], 7[C],
GLY	145	N	7	1	2[O], 5[C],
GLY	145	C	8	1	2[O], 6[C],
GLY	145	O	6	1	2[O], 4[C],
ASP	146	N	9	1	2[O], 7[C],
ASP	146	C	6	1	2[O], 4[C],
ASP	146	CB	7	1	2[O], 5[C],
ASP	146	OD1	9	1	2[O], 7[C],
ASP	146	CG	8	1	2[O], 6[C],
ASP	146	CA	7	1	2[O], 5[C],
ASP	146	O	4	1	2[O], 2[C],
ASP	146	OD2	8	1	2[O], 6[C],
PHE	147	CG	9	1	2[O], 7[C],
PHE	147	CE1	11	1	2[O], 1[N], 8[C],
PHE	147	CD2	9	1	2[O], 7[C],
PHE	147	CE2	9	1	2[O], 7[C],
PHE	147	C	4	1	2[O], 2[C],
PHE	147	CZ	12	1	1[S], 2[O], 1[N], 8[C],
PHE	147	O	4	1	2[O], 2[C],
PHE	147	CB	7	1	2[O], 5[C],
PHE	147	CA	6	1	2[O], 4[C],
PHE	147	N	7	1	2[O], 5[C],
PHE	147	CD1	9	1	2[O], 7[C],
GLY	148	N	3	1	2[O], 1[C],
GLY	148	CA	2	1	2[O],
Total = 205


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