Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: A22_A_2(4DY6) / Model_8(4DY6/A) = [7.9]	Download	1527.85	12.00	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE
Complex: DTA_A_2(2I2C) / Model_6(2I2C/A) = [7.8]	Download	1287.31	15.63	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE
Complex: ZNB_A_3(3V8P) / Model_15(3V8P/A) = [7.7]	Download	1436.98	15.58	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE
Complex: NAP_A_2(5EJH) / Model_47(5EJH/A) = [7.3]	Download	1785.69	14.70	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE
Complex: NAD_A_2(2I29) / Model_3(2I29/A) = [7.2]	Download	1362.93	16.76	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE
Consensus [pKd Mean = 7.58]	-	1480 (s=172)	14 (s=1)	MKNTGKRIDLIANRKPQSQRVLYELRDRLKRNQFILNDTNPDIVISIGGDGMLLSAFHKYENQLDKVRFIGLHTGHLGFYTDYRDFELDKLVTNLQLDTGARVSYPVLNVKVFLENGEVKIFRALNEASIRRSDRTMVADIVINGVPFERFRGDGLTVSTPTGSTAYNKSLGGAVLHPTIEALQLTEIASLNNRVYRTLGSSIIVPKKDKIELIPTRNDYHTISVDNSVYSFRNIERIEYQIDHHKIHFVATPSHTSFWNRVKDAFIGEVDE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	50	OD1	160	10	34[O], 2[P], 77[C], 45[N], 2[S],
ASP	50	CG	186	10	44[O], 4[P], 46[N], 90[C], 2[S],
ASP	50	OD2	183	10	2[S], 42[O], 2[P], 90[C], 47[N],
MET	52	CG	7	10	1[P], 6[O],
MET	52	SD	1	10	1[O],
LEU	53	CG	2	10	1[S], 1[N],
LEU	53	CD1	4	10	3[N], 1[C],
LEU	53	CD2	14	10	1[S], 1[C], 12[N],
LEU	54	CD2	200	10	3[S], 38[N], 8[P], 98[C], 53[O],
LEU	54	CG	165	10	3[S], 48[O], 28[N], 5[P], 81[C],
LEU	54	CD1	164	10	42[O], 34[N], 6[P], 78[C], 3[S],
SER	55	OG	16	10	12[O], 4[P],
HIS	58	NE2	5	10	5[O],
HIS	73	CG	2	10	2[O],
HIS	73	CD2	1	10	1[O],
HIS	73	CE1	1	10	1[O],
HIS	73	ND1	2	10	2[O],
THR	74	OG1	1	10	1[O],
HIS	76	CE1	58	10	18[O], 2[P], 29[C], 9[N],
HIS	76	ND1	44	10	17[O], 2[P], 18[C], 7[N],
HIS	76	CD2	38	10	19[O], 2[P], 17[C],
HIS	76	NE2	52	10	7[N], 2[P], 24[C], 19[O],
HIS	76	CG	29	10	17[O], 10[C], 2[P],
LEU	77	CG	33	10	19[C], 7[N], 7[O],
LEU	77	CD2	21	10	5[O], 5[N], 11[C],
LEU	77	CD1	37	10	20[C], 10[N], 7[O],
PHE	79	CG	111	10	58[C], 45[N], 8[O],
PHE	79	CD2	114	10	13[O], 45[N], 56[C],
PHE	79	CD1	100	10	48[C], 44[N], 8[O],
PHE	79	CE1	77	10	2[O], 40[C], 35[N],
PHE	79	CZ	70	10	34[N], 36[C],
PHE	79	CE2	100	10	41[N], 50[C], 9[O],
TYR	80	CE1	92	10	1[S], 5[O], 50[C], 36[N],
TYR	80	CG	89	10	1[S], 43[N], 45[C],
TYR	80	CD2	99	10	8[O], 37[N], 53[C], 1[S],
TYR	80	CZ	94	10	1[S], 45[C], 45[N], 3[O],
TYR	80	CD1	90	10	1[S], 35[N], 50[C], 4[O],
TYR	80	CE2	103	10	1[S], 39[N], 54[C], 9[O],
THR	81	CG2	4	10	1[P], 3[O],
THR	81	OG1	15	10	11[O], 2[P], 2[C],
TYR	105	CE2	1	10	1[N],
LEU	125	CD1	9	10	9[N],
LEU	125	CG	24	10	18[N], 6[C],
LEU	125	CD2	19	10	18[N], 1[C],
ASN	126	ND2	268	10	59[O], 7[P], 61[N], 137[C], 3[S],
ASN	126	CG	196	10	3[S], 55[N], 2[P], 98[C], 38[O],
ASN	126	OD1	172	10	91[C], 46[N], 33[O], 2[S],
GLU	127	OE1	150	10	3[S], 29[O], 34[N], 2[P], 81[C],
GLU	127	OE2	200	10	1[S], 55[N], 1[P], 106[C], 36[O],
GLU	127	CG	98	10	58[C], 17[N], 22[O],
GLU	127	CD	154	10	36[N], 91[C], 26[O],
SER	129	OG	53	10	13[O], 12[N], 27[C],
ARG	131	CZ	17	10	10[C], 6[N],
ARG	131	NE	3	10	2[N],
THR	157	CG2	14	10	7[O], 7[C],
THR	157	OG1	3	10	1[N], 1[C], 1[O],
SER	159	OG	16	10	9[N], 7[O],
THR	160	OG1	10	10	9[N], 1[C],
THR	162	CG2	18	10	9[N], 9[C],
THR	162	OG1	45	10	18[C], 27[N],
SER	164	OG	31	10	18[N], 13[C],
THR	165	OG1	103	10	54[C], 45[N], 4[O],
THR	165	CG2	63	10	36[C], 27[N],
TYR	167	CE1	104	10	16[O], 29[N], 58[C],
TYR	167	CZ	104	10	16[O], 29[N], 58[C],
TYR	167	CG	126	10	70[C], 31[N], 24[O],
TYR	167	CD2	127	10	72[C], 29[N], 25[O],
TYR	167	CD1	120	10	66[C], 30[N], 23[O],
TYR	167	CE2	120	10	66[C], 29[N], 24[O],
LYS	169	CD	28	10	10[C], 18[N],
LYS	169	CE	7	10	7[C],
LYS	169	CG	15	10	14[C], 1[O],
SER	170	OG	97	10	53[C], 30[N], 14[O],
LEU	171	CD2	36	10	2[O], 13[N], 21[C],
LEU	171	CD1	42	10	25[C], 15[N], 2[O],
LEU	171	CG	48	10	27[C], 19[N], 2[O],
ILE	188	CD1	2	10	2[N],
SER	224	OG	44	10	26[C], 4[N], 13[O],
ASP	226	OD1	63	10	1[S], 31[C], 10[N], 21[O],
ASP	226	OD2	22	10	13[C], 9[O],
ASP	226	CG	47	10	1[S], 18[O], 1[N], 27[C],
ASN	227	OD1	129	10	47[O], 12[N], 60[C], 8[P], 2[S],
ASN	227	ND2	75	10	33[C], 5[N], 7[P], 28[O], 2[S],
ASN	227	CG	105	10	8[P], 6[N], 42[C], 46[O], 3[S],
VAL	229	CG2	9	10	5[C], 1[P], 2[O],
PHE	258	CZ	18	10	18[N],
PHE	258	CE1	29	10	11[C], 18[N],
ARG	261	CG	4	10	1[C], 3[N],
ARG	261	CD	11	10	7[N], 4[C],
VAL	262	CG2	8	10	2[C], 6[N],
PHE	266	CG	18	10	9[C], 9[N],
PHE	266	CZ	83	10	5[O], 43[C], 35[N],
PHE	266	CD1	27	10	18[N], 9[C],
PHE	266	CD2	27	10	9[C], 18[N],
PHE	266	CE1	57	10	32[C], 24[N], 1[O],
PHE	266	CE2	56	10	4[O], 19[N], 33[C],
Total = 96


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