Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: PLP_A_3(3UZO) / Model_4(3UZO/A) = [5.6]	Download	399.14	10.42	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE
Complex: PMP_A_2(3HT5) / Model_8(3HT5/A) = [4.9]	Download	409.26	12.80	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE
Complex: 67W_B_12(5I60) / Model_38(5I60/B) = [4.8]	Download	1400.82	24.04	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE
Complex: 7TS_A_3(5U3F) / Model_9(5U3F/A) = [4.5]	Download	496.37	10.54	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE
Complex: 68D_B_10(5I5Y) / Model_40(5I5Y/B) = [4.3]	Download	880.52	27.00	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE
Consensus [pKd Mean = 4.82]	-	717 (s=384)	16 (s=7)	MIKCGENNEGGKYMQIDWNNLGFSYIKTPWRFIAKWKDGQWEEGELTEDNYLTIHEGSPALHYGQQCFEGLKAYRRKDGKVNLFRPEQNSRRMNQSARRLLMPMVPEKMFVDAVKQVVKANEDFVPPYGTGATLYLRPLLIGVGENIGVHPAPEYLFVVFCTPVGAYFKGGLKPTNFIVSDYDRAAPKGTGAAKVGGNYAASLLPGTEAKELDYSDCVYLDPATHTKIEEVGAANFFGITKDGKFITPQSPSILPSITKYSLLQLAEERLGLQAIEGDIFIDDLDQFAEAGACGTAAVISPIGGIYHNNNLHVFYSETEVGPVTKRLYDELTGIQFGDIEAPEGWIEVVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	63	CD1	6	6	6[C],
TYR	63	CE1	8	6	1[N], 7[C],
TYR	63	CE2	5	6	5[C],
TYR	63	CG	4	6	4[C],
TYR	63	CZ	9	6	7[C], 1[N], 1[O],
TYR	63	CD2	3	6	3[C],
PHE	68	CE1	30	6	4[O], 23[C], 3[N],
PHE	68	CD1	20	6	4[O], 3[N], 13[C],
PHE	68	CE2	42	6	8[O], 29[C], 5[N],
PHE	68	CG	22	6	5[O], 14[C], 3[N],
PHE	68	CZ	46	6	4[N], 34[C], 8[O],
PHE	68	CD2	31	6	20[C], 4[N], 7[O],
GLU	69	CG	6	6	2[O], 2[C], 2[N],
GLU	69	OE1	20	6	2[N], 5[C], 3[P], 10[O],
GLU	69	OE2	24	6	3[N], 6[C], 12[O], 3[P],
GLU	69	CD	20	6	3[P], 10[O], 3[N], 4[C],
LEU	71	CD2	3	6	1[N], 1[C], 1[O],
LEU	71	CG	2	6	1[C], 1[O],
LYS	72	NZ	30	6	5[O], 1[S], 6[N], 18[C],
LYS	72	CG	17	6	4[O], 9[C], 4[N],
LYS	72	CD	23	6	15[C], 3[N], 5[O],
LYS	72	CE	31	6	1[S], 6[O], 18[C], 6[N],
PHE	84	CE2	9	6	2[P], 7[O],
PHE	84	CD2	4	6	4[O],
ASN	89	ND2	20	6	3[N], 3[C], 3[P], 11[O],
ASN	89	OD1	14	6	2[C], 9[O], 3[P],
ASN	89	CG	12	6	8[O], 3[P], 1[C],
ARG	92	CD	24	6	12[O], 3[P], 7[C], 2[N],
ARG	92	CG	5	6	4[O], 1[N],
ARG	92	NE	41	6	21[C], 2[N], 3[P], 15[O],
ARG	92	CZ	51	6	6[N], 25[C], 3[P], 17[O],
THR	133	OG1	2	6	1[N], 1[O],
THR	133	CG2	14	6	1[O], 10[C], 3[N],
TYR	135	CZ	55	6	5[N], 37[C], 12[O], 1[S],
TYR	135	CE1	57	6	1[S], 12[O], 37[C], 7[N],
TYR	135	CD2	36	6	26[C], 4[N], 6[O],
TYR	135	CG	34	6	22[C], 5[N], 1[S], 6[O],
TYR	135	CD1	45	6	6[N], 30[C], 1[S], 8[O],
TYR	135	CE2	43	6	7[O], 1[S], 32[C], 3[N],
ARG	137	NE	26	6	4[O], 18[C], 4[N],
ARG	137	CD	8	6	1[N], 5[C], 2[O],
ARG	137	CZ	33	6	24[C], 4[N], 5[O],
ARG	137	CG	1	6	1[N],
PRO	138	CD	2	6	1[N], 1[O],
ILE	147	CG2	2	6	2[C],
ILE	147	CG1	12	6	1[N], 10[C], 1[O],
ILE	147	CD1	14	6	12[C], 1[N], 1[O],
VAL	149	CG2	13	6	2[O], 10[C], 1[N],
VAL	149	CG1	4	6	4[C],
CYS	161	SG	2	6	1[C], 1[O],
VAL	164	CG1	23	6	1[O], 1[S], 16[C], 5[N],
VAL	164	CG2	20	6	1[O], 15[C], 4[N],
TYR	167	CD1	18	6	4[N], 12[C], 1[S], 1[O],
TYR	167	CG	21	6	1[O], 1[S], 4[N], 15[C],
TYR	167	CE2	35	6	21[C], 6[N], 1[S], 7[O],
TYR	167	CZ	27	6	1[S], 4[O], 17[C], 5[N],
TYR	167	CE1	17	6	4[N], 12[C], 1[S],
TYR	167	CD2	30	6	1[S], 5[O], 5[N], 19[C],
LYS	169	CG	1	6	1[C],
ARG	184	NE	16	6	10[C], 3[N], 3[O],
ARG	184	CG	3	6	3[C],
ARG	184	CZ	21	6	3[N], 15[C], 3[O],
ARG	184	CD	13	6	3[O], 3[N], 7[C],
LYS	194	CG	61	6	40[C], 6[N], 13[O], 2[P],
LYS	194	NZ	77	6	21[O], 3[P], 45[C], 8[N],
LYS	194	CD	68	6	6[N], 42[C], 17[O], 3[P],
LYS	194	CE	76	6	3[P], 21[O], 44[C], 8[N],
ASN	198	CG	3	6	3[C],
ASN	198	ND2	9	6	6[C], 3[O],
TYR	199	CZ	48	6	4[O], 38[C], 6[N],
TYR	199	CD1	40	6	30[C], 5[N], 5[O],
TYR	199	CE1	50	6	38[C], 7[N], 5[O],
TYR	199	CD2	30	6	2[N], 24[C], 4[O],
TYR	199	CG	26	6	4[O], 22[C],
TYR	199	CE2	41	6	5[N], 32[C], 4[O],
SER	202	OG	3	6	3[C],
ASP	216	OD2	1	6	1[O],
ASP	216	OD1	2	6	2[C],
TYR	219	CG	2	6	2[C],
TYR	219	CZ	2	6	2[C],
TYR	219	CE1	6	6	5[C], 1[N],
TYR	219	CD1	7	6	2[N], 5[C],
GLU	230	CD	33	6	6[O], 3[N], 24[C],
GLU	230	CG	26	6	3[O], 3[N], 20[C],
GLU	230	OE1	36	6	5[N], 25[C], 6[O],
GLU	230	OE2	27	6	21[C], 3[N], 3[O],
VAL	231	CG2	29	6	3[O], 23[C], 3[N],
VAL	231	CG1	5	6	3[N], 2[C],
ASN	235	CG	42	6	4[N], 23[C], 3[P], 12[O],
ASN	235	ND2	41	6	3[P], 11[O], 3[N], 24[C],
ASN	235	OD1	44	6	3[P], 14[O], 5[N], 22[C],
ILE	253	CD1	3	6	1[C], 2[N],
ILE	253	CG2	5	6	3[N], 2[C],
ILE	253	CG1	5	6	3[N], 2[C],
LEU	254	CG	55	6	15[O], 3[P], 5[N], 32[C],
LEU	254	CD2	53	6	17[O], 3[P], 27[C], 6[N],
LEU	254	CD1	49	6	3[P], 10[O], 5[N], 31[C],
PRO	255	CD	17	6	3[N], 8[C], 6[O],
PRO	255	CG	4	6	4[O],
SER	256	OG	52	6	27[C], 5[N], 17[O], 3[P],
ILE	257	CG1	22	6	12[O], 3[P], 1[N], 6[C],
ILE	257	CD1	19	6	12[O], 3[P], 2[C], 2[N],
ILE	257	CG2	15	6	12[O], 3[P],
THR	258	CG2	19	6	3[P], 13[O], 3[C],
THR	258	OG1	39	6	15[O], 3[P], 2[N], 19[C],
LYS	259	CD	8	6	4[O], 4[C],
LYS	259	CG	12	6	6[C], 6[O],
LYS	259	NZ	1	6	1[C],
LYS	259	CE	2	6	2[O],
TYR	260	CD1	2	6	2[O],
SER	261	OG	5	6	5[O],
LEU	262	CD1	3	6	3[O],
CYS	293	SG	23	6	3[P], 11[O], 9[C],
THR	295	CG2	62	6	32[C], 7[N], 20[O], 3[P],
THR	295	OG1	59	6	31[C], 5[N], 20[O], 3[P],
Total = 115


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