Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: C_I_9(1KDO) / Model_24(1KDO/B) = [8.6]	Download	-	-	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN
Complex: DOC_F_6(1KDT) / Model_5(1KDT/A) = [6.9]	Download	589.13	-7.68	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN
Complex: CDP_D_4(2CMK) / Model_1(2CMK/A) = [6.3]	Download	756.89	-7.58	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN
Complex: CAR_F_6(1KDR) / Model_4(1KDR/A) = [6.2]	Download	578.29	-4.48	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN
Complex: C5P_B_7(4DIE) / Model_27(4DIE/B) = [5.6]	Download	1041.56	4.44	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN
Consensus [pKd Mean = 6.72]	-	741 (s=187)	-3 (s=5)	MTVQIITIDGPSGSGKGTLAAKLAAYYQFHLLDSGALYRLLGLSLHKHDLLEKLDSHLDECVNYARQLNIKFETSAEGTLVFLDGEDVTQTIRTERVGEYASKVAAIPELRQALFERQRAFAQTPGLVADGRDMATSIFPEANAKIYLTASAESRAERRVKQLQGMGLDAKINDILANIQARDKRDMEREVAPLKPAGDAYIIDSSELTIDQVFKLMVDYVNSRTVSN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	9	OD2	1	6	1[N],
ASP	9	OD1	5	6	5[N],
PRO	11	C	1	6	1[O],
PRO	11	O	1	6	1[O],
SER	12	C	1	6	1[O],
SER	12	O	1	6	1[O],
SER	12	N	4	6	3[O], 1[P],
SER	12	OG	25	6	17[O], 3[C], 5[P],
SER	12	CA	10	6	1[P], 9[O],
SER	12	CB	18	6	15[O], 3[P],
GLY	13	N	2	6	2[O],
LYS	16	NZ	18	6	3[C], 4[P], 11[O],
LYS	16	CE	6	6	6[O],
ASP	33	OD2	14	6	10[O], 4[P],
ASP	33	OD1	7	6	6[O], 1[P],
ASP	33	CG	6	6	6[O],
SER	34	OG	35	6	20[C], 15[N],
SER	34	O	42	6	15[N], 18[C], 9[O],
SER	34	CA	23	6	6[N], 17[C],
SER	34	N	9	6	3[N], 6[C],
SER	34	C	45	6	12[O], 14[N], 19[C],
SER	34	CB	28	6	17[C], 11[N],
GLY	35	O	68	6	29[C], 6[P], 6[N], 27[O],
GLY	35	CA	97	6	30[O], 17[N], 6[P], 44[C],
GLY	35	C	64	6	28[O], 24[C], 6[P], 6[N],
GLY	35	N	70	6	23[O], 24[C], 6[P], 17[N],
ALA	36	CA	6	6	6[O],
ALA	36	CB	3	6	3[O],
ALA	36	N	25	6	3[C], 6[P], 16[O],
ALA	36	C	3	6	3[O],
TYR	38	CD2	58	6	12[N], 34[C], 12[O],
TYR	38	O	2	6	2[O],
TYR	38	CG	75	6	45[C], 14[N], 16[O],
TYR	38	CB	76	6	10[N], 48[C], 18[O],
TYR	38	N	6	6	5[O], 1[C],
TYR	38	CD1	74	6	41[C], 18[N], 15[O],
TYR	38	CE2	55	6	12[O], 30[C], 13[N],
TYR	38	CA	20	6	6[O], 1[N], 13[C],
TYR	38	C	11	6	5[C], 6[O],
TYR	38	CE1	60	6	18[N], 30[C], 12[O],
TYR	38	CZ	60	6	12[O], 30[C], 18[N],
ARG	39	N	20	6	11[C], 9[O],
ARG	39	CD	37	6	11[C], 6[P], 20[O],
ARG	39	CA	4	6	1[O], 3[C],
ARG	39	CB	14	6	8[O], 1[P], 5[C],
ARG	39	NE	49	6	12[C], 7[P], 30[O],
ARG	39	CG	42	6	6[P], 12[C], 24[O],
ARG	39	CZ	45	6	7[P], 11[C], 27[O],
ARG	93	NE	1	6	1[O],
ARG	93	CZ	7	6	7[O],
GLY	98	O	22	6	8[O], 14[C],
GLY	98	C	7	6	1[O], 6[C],
GLY	98	CA	7	6	4[C], 3[O],
ALA	101	CA	27	6	16[C], 11[O],
ALA	101	O	47	6	15[O], 4[N], 28[C],
ALA	101	N	2	6	2[C],
ALA	101	C	42	6	13[O], 29[C],
ALA	101	CB	44	6	18[O], 26[C],
SER	102	N	39	6	12[O], 27[C],
SER	102	CB	32	6	12[O], 20[C],
SER	102	OG	23	6	15[C], 8[O],
SER	102	C	15	6	7[O], 8[C],
SER	102	CA	42	6	28[C], 14[O],
SER	102	O	7	6	5[O], 2[C],
LYS	103	N	3	6	3[O],
ALA	105	C	8	6	8[O],
ALA	105	CB	66	6	12[N], 35[C], 19[O],
ALA	105	O	11	6	4[C], 7[O],
ALA	105	CA	30	6	12[O], 3[N], 15[C],
ALA	105	N	9	6	7[O], 2[C],
ALA	106	N	2	6	2[O],
ARG	111	CZ	37	6	6[O], 17[N], 14[C],
ARG	111	NE	17	6	5[C], 6[N], 6[O],
ARG	111	CG	2	6	2[O],
ARG	111	CD	5	6	5[O],
PHE	115	CZ	1	6	1[N],
PHE	115	CE1	3	6	1[C], 2[N],
GLN	118	CD	4	6	4[N],
GLN	118	OE1	12	6	4[C], 8[N],
GLN	118	NE2	1	6	1[N],
ASP	130	OD1	4	6	4[O],
ASP	130	OD2	3	6	3[O],
ASP	130	C	14	6	8[C], 6[N],
ASP	130	O	18	6	6[N], 12[C],
ASP	130	CG	3	6	3[O],
GLY	131	CA	35	6	13[N], 19[C], 3[O],
GLY	131	O	27	6	16[C], 9[N], 2[O],
GLY	131	C	40	6	23[C], 15[N], 2[O],
GLY	131	N	18	6	12[C], 6[N],
ARG	132	CG	87	6	26[O], 18[N], 43[C],
ARG	132	CA	47	6	6[O], 17[N], 24[C],
ARG	132	CZ	101	6	11[N], 6[P], 48[C], 36[O],
ARG	132	N	47	6	5[O], 24[C], 18[N],
ARG	132	C	29	6	12[N], 17[C],
ARG	132	NE	103	6	35[O], 13[N], 6[P], 49[C],
ARG	132	CB	62	6	36[C], 18[N], 8[O],
ARG	132	CD	81	6	20[O], 18[N], 43[C],
ARG	132	O	9	6	2[C], 7[N],
ASP	133	OD1	36	6	12[N], 18[C], 6[O],
ASP	133	CA	16	6	11[N], 5[C],
ASP	133	N	28	6	12[N], 16[C],
ASP	133	CG	28	6	12[N], 11[C], 5[O],
ASP	133	O	2	6	2[N],
ASP	133	CB	18	6	6[C], 12[N],
ASP	133	OD2	22	6	2[O], 12[N], 8[C],
ASP	133	C	6	6	6[N],
MET	134	CA	5	6	5[N],
MET	134	CG	7	6	5[N], 2[C],
MET	134	CE	4	6	4[N],
MET	134	CB	4	6	4[N],
MET	134	SD	11	6	5[C], 6[N],
MET	134	N	6	6	6[N],
ILE	138	CD1	3	6	1[C], 2[N],
ILE	138	CG1	3	6	3[N],
ARG	159	NE	1	6	1[O],
ARG	159	CZ	1	6	1[O],
ARG	182	CZ	14	6	4[C], 2[P], 8[O],
ARG	182	CA	2	6	2[O],
ARG	182	NE	11	6	6[O], 4[C], 1[P],
ARG	182	O	4	6	3[O], 1[C],
ARG	182	CB	3	6	3[O],
ARG	182	CG	11	6	6[O], 4[C], 1[P],
ARG	182	CD	15	6	9[O], 1[P], 5[C],
ARG	182	C	1	6	1[O],
ASP	186	CB	11	6	7[O], 4[C],
ASP	186	CG	23	6	10[O], 2[N], 11[C],
ASP	186	CA	7	6	2[C], 5[O],
ASP	186	OD2	33	6	2[N], 17[C], 14[O],
ASP	186	OD1	26	6	14[C], 2[N], 10[O],
ASP	186	N	2	6	2[O],
ARG	189	CD	6	6	6[O],
ARG	189	NE	13	6	9[O], 4[C],
ARG	189	CZ	31	6	8[N], 13[C], 10[O],
ALA	192	CB	4	6	1[N], 1[C], 2[O],
ALA	192	O	8	6	6[O], 1[C], 1[N],
Total = 135


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