Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: X1P_X_3(2H5A) / Model_7(2H5A/X) = [5.8]	Download	397.45	-18.57	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN
Complex: G16_X_2(2FKM) / Model_12(2FKM/X) = [5.7]	Download	465.40	-20.67	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN
Complex: G1P_X_2(1P5D) / Model_8(1P5D/X) = [5.6]	Download	378.60	-18.57	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN
Complex: G6P_X_2(1P5G) / Model_9(1P5G/X) = [5.5]	Download	565.16	-16.50	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN
Complex: M6P_X_3(1PCM) / Model_11(1PCM/X) = [5.5]	Download	430.43	-19.05	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN
Consensus [pKd Mean = 5.62]	-	447 (s=65)	-18 (s=1)	MTTLTCFKAYDIRGKLGTELNEEIAYKIGRAYGQIYKPKTVVVGCDIRLSSEALKQAAIRGLNDAGVNVLDLGMTGTEEVYFAAFHLDVQGGIEVTASHNPMDYNGMKLVRENARPISADTGLKEIQALAETNNFEEVGQKGTTQSYNILPEFVDHLLTYIEPAKIRPLKLVVNAGNGAAGHVIDAIEEKFKALNVPVEFIKIHHEADGTFPNGIPNPILIENRDSTRNAVLEHKADMGIAWDGDFDRCFLFDEKGQFIEGYYIVGLLAQAFLIKQSGEKIVHDPRLVWNTFDIVDEYKGVTVQSKSGHAFIKDVMREHNAVYGGEMSAHHYFRDFAYCDSGMIPWLLTIVLLSETGQSLSTLVENMIAKFPCSGEINFKVADTQTTIQKIFDFYADQNPQIDRTDGVSLNFGAWRFNVRASNTEPLLRLNIESRADRQAQPMQYYVDELTGLIQN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	10	CB	15	7	1[P], 6[O], 8[C],
TYR	10	CZ	92	7	39[C], 7[P], 46[O],
TYR	10	CD1	13	7	4[C], 9[O],
TYR	10	CE1	34	7	19[O], 7[P], 8[C],
TYR	10	CG	44	7	1[P], 26[O], 17[C],
TYR	10	CD2	86	7	42[O], 8[P], 36[C],
TYR	10	CE2	103	7	8[P], 55[O], 40[C],
TYR	10	CA	1	7	1[O],
ASP	11	CB	1	7	1[O],
ASP	11	OD2	11	7	4[C], 1[P], 6[O],
ASP	11	OD1	2	7	2[O],
ASP	11	CG	3	7	3[O],
ARG	13	NE	3	7	1[O], 2[C],
ARG	13	CZ	12	7	5[C], 7[O],
SER	98	OG	16	7	6[C], 9[O], 1[P],
SER	98	CB	8	7	1[P], 7[O],
HIS	99	NE2	5	7	4[O], 1[C],
HIS	99	CG	3	7	3[O],
HIS	99	CD2	1	7	1[O],
HIS	99	ND1	11	7	3[C], 8[O],
HIS	99	CE1	22	7	9[C], 1[P], 12[O],
LYS	108	CE	7	7	1[P], 5[O], 1[C],
LYS	108	NZ	13	7	4[C], 1[P], 8[O],
LYS	108	CG	1	7	1[O],
LYS	108	CD	3	7	2[O], 1[P],
ILE	219	CD1	4	7	2[O], 2[C],
ASP	243	OD2	2	7	2[O],
ASP	245	OD2	1	7	1[O],
ASP	247	OD2	7	7	1[P], 6[O],
ASP	247	OD1	5	7	4[O], 1[P],
ASP	247	CG	4	7	1[P], 3[O],
ASP	247	CB	1	7	1[O],
ARG	248	CG	7	7	7[O],
ARG	248	NE	24	7	10[C], 1[P], 13[O],
ARG	248	CD	17	7	8[O], 9[C],
ARG	248	CZ	30	7	16[O], 1[P], 13[C],
ASP	284	CG	5	7	5[O],
ASP	284	OD1	6	7	1[C], 5[O],
ASP	284	OD2	11	7	2[C], 9[O],
ARG	286	CZ	43	7	3[P], 23[O], 17[C],
ARG	286	CG	2	7	2[O],
ARG	286	NE	32	7	22[O], 10[C],
ARG	286	CD	24	7	8[C], 16[O],
SER	307	C	42	7	13[C], 29[O],
SER	307	CB	54	7	7[P], 32[O], 15[C],
SER	307	CA	19	7	5[C], 14[O],
SER	307	OG	50	7	31[O], 3[P], 16[C],
SER	307	O	20	7	16[O], 4[C],
GLY	308	N	64	7	32[O], 32[C],
GLY	308	C	39	7	22[C], 17[O],
GLY	308	CA	68	7	33[C], 35[O],
GLY	308	O	12	7	7[O], 5[C],
HIS	309	CE1	10	7	1[P], 8[O], 1[C],
HIS	309	CB	29	7	13[O], 1[P], 15[C],
HIS	309	N	44	7	23[C], 20[O], 1[P],
HIS	309	C	6	7	6[O],
HIS	309	NE2	27	7	15[O], 1[P], 11[C],
HIS	309	ND1	15	7	12[O], 1[P], 2[C],
HIS	309	CA	31	7	13[O], 18[C],
HIS	309	O	1	7	1[O],
HIS	309	CD2	39	7	21[C], 1[P], 17[O],
HIS	309	CG	29	7	14[C], 14[O], 1[P],
ALA	310	N	6	7	6[O],
GLU	326	CG	25	7	12[C], 13[O],
GLU	326	C	5	7	5[O],
GLU	326	OE2	53	7	29[C], 24[O],
GLU	326	CB	22	7	9[C], 13[O],
GLU	326	CA	5	7	5[O],
GLU	326	CD	47	7	20[O], 27[C],
GLU	326	OE1	64	7	35[C], 29[O],
MET	327	N	5	7	5[O],
MET	327	C	5	7	5[O],
SER	328	OG	70	7	31[O], 39[C],
SER	328	CB	66	7	37[C], 29[O],
SER	328	CA	32	7	19[C], 13[O],
SER	328	O	2	7	2[O],
SER	328	N	22	7	10[C], 12[O],
SER	328	C	9	7	1[C], 8[O],
ALA	329	N	4	7	4[O],
HIS	330	CD2	60	7	31[C], 28[O], 1[P],
HIS	330	CG	42	7	20[C], 1[P], 21[O],
HIS	330	ND1	31	7	1[P], 17[O], 13[C],
HIS	330	CB	16	7	5[C], 11[O],
HIS	330	CE1	44	7	23[C], 20[O], 1[P],
HIS	330	NE2	62	7	30[C], 1[P], 31[O],
ASP	340	OD2	1	7	1[O],
ASP	340	OD1	3	7	3[O],
GLU	376	CD	3	7	3[O],
GLU	376	OE2	14	7	2[C], 1[P], 11[O],
GLU	376	OE1	7	7	7[O],
ARG	420	CG	3	7	3[O],
ARG	420	CD	7	7	7[O],
ARG	420	CZ	38	7	1[C], 30[O], 7[P],
ARG	420	NE	21	7	14[O], 7[P],
ALA	421	C	20	7	6[P], 14[O],
ALA	421	O	24	7	17[O], 7[P],
SER	422	OG	42	7	6[C], 29[O], 7[P],
SER	422	CA	35	7	7[P], 28[O],
SER	422	CB	35	7	7[P], 28[O],
SER	422	O	22	7	7[P], 15[O],
SER	422	N	28	7	7[P], 21[O],
SER	422	C	34	7	7[P], 27[O],
ASN	423	CA	33	7	7[P], 26[O],
ASN	423	C	30	7	1[C], 7[P], 22[O],
ASN	423	CB	28	7	7[P], 21[O],
ASN	423	CG	15	7	7[P], 8[O],
ASN	423	N	38	7	2[C], 29[O], 7[P],
ASN	423	O	22	7	7[P], 15[O],
ASN	423	OD1	12	7	5[P], 7[O],
ASN	423	ND2	10	7	2[P], 8[O],
THR	424	CB	53	7	7[P], 29[O], 17[C],
THR	424	N	38	7	7[P], 29[O], 2[C],
THR	424	O	7	7	7[O],
THR	424	CA	30	7	7[P], 22[O], 1[C],
THR	424	C	7	7	7[O],
THR	424	OG1	64	7	7[P], 35[O], 22[C],
THR	424	CG2	81	7	32[C], 7[P], 42[O],
GLU	425	CG	7	7	7[O],
GLU	425	N	9	7	2[P], 7[O],
GLU	425	CB	7	7	7[O],
GLU	425	CA	7	7	7[O],
GLU	425	O	5	7	5[O],
GLU	425	CD	5	7	5[O],
LEU	427	CD1	3	7	3[O],
LEU	427	CG	2	7	2[O],
LEU	427	CD2	2	7	2[O],
ARG	429	CA	1	7	1[O],
ARG	429	NE	50	7	11[C], 32[O], 7[P],
ARG	429	CG	17	7	5[P], 12[O],
ARG	429	CB	7	7	7[O],
ARG	429	CD	44	7	6[C], 31[O], 7[P],
ARG	429	CZ	58	7	14[C], 7[P], 37[O],
Total = 132


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