Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C3_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 C3_S1
Complex: LMT_B_16(5KN7) / Model_1(5KN7/B) = [4.1]	Download	2305.86	45.93	MTRPDSKSMNYQLLKTFSRQPIQFGRFLARLLAGLVNTLKITRTSKSIELNLRIALPYLTPQQRIAITEKAVRNELTSYFEFLSIWGSSNSKNISRIHRIEGEHFFHEALAAKKGVVLIVPHFGTWEVMNAWCAQFTSMTILYKPVKNADADRFVREARSREQANLVPTDESGVRQIFKALKQGETTVILPDHTPNVGGDMVNYFGVPLASSNLSAKLIQKTKAKALFLYAIRNENDGFTIHIEPMDEKIYEGTADDGTYVIHQAIEQLIYQYPEHYHWSYKRFKANPALDNIYNIDPTEALKIVDRLKAEALKTSTQPEPIQTSVM
Consensus [pKd Mean = 4.10]	-	2305 (s=0)	45 (s=0)	MTRPDSKSMNYQLLKTFSRQPIQFGRFLARLLAGLVNTLKITRTSKSIELNLRIALPYLTPQQRIAITEKAVRNELTSYFEFLSIWGSSNSKNISRIHRIEGEHFFHEALAAKKGVVLIVPHFGTWEVMNAWCAQFTSMTILYKPVKNADADRFVREARSREQANLVPTDESGVRQIFKALKQGETTVILPDHTPNVGGDMVNYFGVPLASSNLSAKLIQKTKAKALFLYAIRNENDGFTIHIEPMDEKIYEGTADDGTYVIHQAIEQLIYQYPEHYHWSYKRFKANPALDNIYNIDPTEALKIVDRLKAEALKTSTQPEPIQTSVM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	27	CE1	2	1	2[C],
PHE	27	CD1	2	1	2[C],
PHE	27	CZ	1	1	1[C],
LEU	28	CD1	3	1	3[C],
LEU	31	CD2	2	1	2[C],
LEU	31	CG	3	1	3[C],
LEU	31	CD1	4	1	4[C],
LEU	35	CD1	3	1	3[C],
GLU	75	CG	3	1	3[C],
GLU	75	CD	2	1	2[C],
GLU	75	OE2	8	1	2[O], 6[C],
LEU	76	CD1	7	1	7[C],
LEU	76	CD2	2	1	2[C],
LEU	76	CG	3	1	3[C],
TYR	79	CD2	15	1	3[O], 12[C],
TYR	79	CD1	21	1	5[O], 16[C],
TYR	79	CG	16	1	13[C], 3[O],
TYR	79	CE2	16	1	3[O], 13[C],
TYR	79	CZ	19	1	14[C], 5[O],
TYR	79	CE1	24	1	7[O], 17[C],
PHE	80	CZ	7	1	7[C],
PHE	80	CD1	7	1	7[C],
PHE	80	CD2	7	1	7[C],
PHE	80	CE1	7	1	7[C],
PHE	80	CE2	7	1	7[C],
PHE	80	CG	6	1	6[C],
PHE	82	CE2	13	1	8[C], 5[O],
PHE	82	CG	6	1	4[C], 2[O],
PHE	82	CD1	2	1	1[C], 1[O],
PHE	82	CZ	5	1	2[O], 3[C],
PHE	82	CD2	16	1	10[C], 6[O],
PHE	82	CE1	2	1	1[O], 1[C],
LEU	83	CG	8	1	8[C],
LEU	83	CD2	8	1	8[C],
LEU	83	CD1	8	1	8[C],
TRP	86	CZ3	18	1	5[O], 13[C],
TRP	86	CD2	7	1	4[C], 3[O],
TRP	86	CE2	12	1	5[O], 7[C],
TRP	86	NE1	8	1	5[C], 3[O],
TRP	86	CD1	4	1	2[C], 2[O],
TRP	86	CG	4	1	2[O], 2[C],
TRP	86	CE3	11	1	6[C], 5[O],
TRP	86	CZ2	16	1	10[C], 6[O],
HIS	122	CE1	5	1	3[C], 2[O],
HIS	122	NE2	17	1	6[O], 11[C],
HIS	122	CG	4	1	2[C], 2[O],
HIS	122	CD2	13	1	8[C], 5[O],
HIS	122	ND1	2	1	2[O],
TRP	126	CE2	12	1	6[C], 6[O],
TRP	126	CZ2	18	1	7[O], 11[C],
TRP	126	CD1	7	1	3[O], 4[C],
TRP	126	CG	4	1	2[C], 2[O],
TRP	126	CZ3	5	1	3[O], 2[C],
TRP	126	NE1	13	1	8[C], 5[O],
TRP	126	CD2	5	1	2[O], 3[C],
TRP	126	CE3	2	1	1[O], 1[C],
GLU	127	OE1	11	1	6[C], 5[O],
GLU	127	CD	14	1	5[O], 9[C],
GLU	127	CG	10	1	5[O], 5[C],
GLU	127	OE2	16	1	7[O], 9[C],
ASN	130	CG	2	1	1[O], 1[C],
ASN	130	ND2	2	1	1[O], 1[C],
ASN	130	OD1	2	1	1[C], 1[O],
ILE	141	CG1	1	1	1[O],
ILE	141	CD1	2	1	1[C], 1[O],
ILE	141	CG2	7	1	3[O], 4[C],
LEU	142	CG	1	1	1[O],
LEU	142	CD1	1	1	1[O],
TYR	143	CD1	14	1	7[C], 7[O],
TYR	143	CE1	15	1	7[O], 8[C],
TYR	143	CE2	11	1	6[C], 5[O],
TYR	143	CG	12	1	6[C], 6[O],
TYR	143	CZ	14	1	7[O], 7[C],
TYR	143	CD2	10	1	4[O], 6[C],
LYS	144	NZ	9	1	5[O], 4[C],
LYS	144	CG	10	1	5[O], 5[C],
LYS	144	CE	4	1	2[C], 2[O],
LYS	144	CD	9	1	4[O], 5[C],
PRO	145	CD	4	1	2[O], 2[C],
PRO	145	CG	2	1	1[O], 1[C],
VAL	146	CG1	17	1	10[C], 7[O],
VAL	146	CG2	22	1	10[O], 12[C],
ASP	152	OD2	1	1	1[O],
ASP	152	CG	3	1	1[O], 2[C],
ASP	152	OD1	4	1	2[C], 2[O],
VAL	155	CG2	17	1	7[O], 10[C],
VAL	155	CG1	16	1	9[C], 7[O],
ARG	159	CD	9	1	5[C], 4[O],
ARG	159	CG	7	1	5[C], 2[O],
ARG	159	NE	11	1	5[O], 6[C],
ARG	159	CZ	11	1	6[C], 5[O],
GLU	162	OE1	2	1	1[O], 1[C],
LEU	166	CD1	1	1	1[O],
LEU	166	CG	1	1	1[O],
LEU	166	CD2	4	1	2[O], 2[C],
THR	169	CG2	5	1	3[C], 2[O],
THR	169	OG1	1	1	1[O],
VAL	188	CG1	1	1	1[O],
LEU	190	CD2	11	1	6[O], 5[C],
LEU	190	CD1	4	1	1[O], 3[C],
LEU	190	CG	9	1	5[C], 4[O],
HIS	193	ND1	8	1	5[C], 3[O],
HIS	193	NE2	3	1	1[O], 2[C],
HIS	193	CE1	12	1	7[C], 5[O],
HIS	278	CG	1	1	1[O],
HIS	278	ND1	4	1	3[C], 1[O],
HIS	278	CE1	2	1	1[O], 1[C],
HIS	278	NE2	1	1	1[O],
SER	280	OG	5	1	4[C], 1[O],
TYR	281	CE1	1	1	1[O],
TYR	281	CD1	2	1	1[O], 1[C],
Total = 111


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