Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: NDP_D_8(3OJF) / Model_48(3OJF/D) = [10.8]	Download	1659.79	44.20	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS
Complex: NAD_B_5(4D46) / Model_40(4D46/B) = [10.1]	Download	1512.80	43.85	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS
Complex: NAI_A_4(4CV3) / Model_20(4CV3/A) = [9.2]	Download	1417.96	39.53	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS
Complex: IMJ_A_3(3OIG) / Model_127(3OIG/A) = [8.7]	Download	1142.63	43.20	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS
Complex: IMJ_D_7(3OJF) / Model_48(3OJF/D) = [8.5]	Download	1172.30	42.54	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS
Consensus [pKd Mean = 9.46]	-	1381 (s=198)	42 (s=1)	MSFLEGKKIVIMGVANKKSIAWGCAEAMLKQGAEIIYTYQNERMKKSLVKLVGEEAFTVECDVSSDESIEKAMNAIGEYAGEIHGLVHAVAYANKEELSGNVSDISRDGYQLAQDISSYSLIAVSKYAQPFLAPNSGIVSMTYLGSERAIPNYNMMGIAKASLEAAIRYLAAEFSPKGIRVNGISAGAIKTLAVTGVKDYQKLIQLSESRTPDQQGVTIEEVGNACAFLISPLSSGIIGDIIYVDKGVHLS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	12	SD	10	6	5[C], 5[N],
MET	12	CE	19	6	9[C], 1[O], 9[N],
MET	12	CG	10	6	5[N], 5[C],
VAL	14	CG2	6	6	6[O],
VAL	14	CG1	10	6	3[C], 7[O],
ASN	16	ND2	11	6	3[P], 8[O],
ASN	16	CG	13	6	3[P], 10[O],
ASN	16	OD1	18	6	14[O], 4[P],
LYS	17	NZ	12	6	9[C], 1[O], 2[N],
LYS	17	CE	1	6	1[C],
LYS	18	CD	3	6	3[O],
LYS	18	CG	3	6	3[O],
SER	19	OG	56	6	7[P], 31[O], 18[C],
ILE	20	CD1	96	6	6[P], 9[N], 34[O], 46[C],
ILE	20	CG1	81	6	37[C], 32[O], 6[N], 6[P],
ILE	20	CG2	62	6	3[P], 5[N], 21[O], 33[C],
THR	38	OG1	16	6	6[N], 3[O], 7[C],
THR	38	CG2	1	6	1[C],
TYR	39	CD2	1	6	1[O],
TYR	39	CG	1	6	1[O],
GLN	40	CG	56	6	12[O], 28[C], 1[P], 15[N],
GLN	40	CD	57	6	15[N], 1[P], 29[C], 12[O],
GLN	40	OE1	56	6	13[O], 27[C], 1[P], 15[N],
GLN	40	NE2	55	6	26[C], 13[O], 1[P], 15[N],
ASN	41	OD1	10	6	1[P], 6[O], 3[C],
ASN	41	ND2	31	6	6[O], 13[C], 1[P], 11[N],
ASN	41	CG	21	6	5[N], 1[P], 6[O], 9[C],
ARG	43	CZ	9	6	1[P], 3[C], 5[O],
ARG	43	CD	5	6	4[O], 1[P],
ARG	43	CG	5	6	1[P], 4[O],
ARG	43	NE	5	6	4[O], 1[P],
MET	44	SD	36	6	2[P], 4[N], 15[C], 15[O],
MET	44	CG	23	6	3[N], 1[P], 9[O], 10[C],
MET	44	CE	30	6	2[P], 2[N], 14[O], 12[C],
LEU	48	CD2	1	6	1[O],
LEU	48	CD1	2	6	2[O],
GLU	60	CG	1	6	1[C],
CYS	61	SG	12	6	7[N], 5[C],
ASP	62	CG	29	6	14[C], 15[N],
ASP	62	OD2	25	6	13[C], 12[N],
ASP	62	OD1	30	6	15[C], 15[N],
VAL	63	CG2	36	6	15[N], 18[C], 3[O],
VAL	63	CG1	33	6	18[C], 15[N],
SER	64	OG	22	6	11[N], 11[C],
SER	68	OG	4	6	2[N], 2[C],
ILE	69	CG1	6	6	3[N], 3[C],
ILE	69	CD1	3	6	3[N],
HIS	88	CD2	9	6	3[C], 3[O], 3[N],
HIS	88	CE1	10	6	4[O], 6[C],
HIS	88	NE2	13	6	7[C], 3[O], 3[N],
HIS	88	ND1	9	6	6[C], 3[O],
HIS	88	CG	6	6	3[C], 3[O],
VAL	90	CG2	72	6	16[N], 17[O], 39[C],
VAL	90	CG1	73	6	16[O], 40[C], 1[P], 16[N],
TYR	92	CE1	55	6	13[N], 1[P], 34[C], 6[O], 1[B],
TYR	92	CE2	36	6	22[C], 3[O], 10[N], 1[B],
TYR	92	CD2	46	6	1[B], 3[O], 29[C], 13[N],
TYR	92	CD1	71	6	14[N], 1[P], 44[C], 11[O], 1[B],
TYR	92	CZ	37	6	1[B], 10[N], 1[P], 22[C], 3[O],
TYR	92	CG	68	6	1[B], 17[N], 1[P], 8[O], 41[C],
ASN	94	ND2	9	6	2[O], 3[C], 4[N],
ASN	94	OD1	1	6	1[B],
ASN	94	CG	6	6	2[N], 2[O], 2[C],
LYS	95	NZ	10	6	6[C], 2[O], 2[N],
LYS	95	CE	13	6	2[N], 9[C], 2[O],
LYS	95	CD	16	6	3[N], 11[C], 2[O],
LYS	95	CG	21	6	4[N], 14[C], 2[O], 1[B],
GLU	97	CG	1	6	1[B],
LEU	98	CD2	49	6	41[C], 2[O], 5[N], 1[B],
LEU	98	CD1	61	6	1[B], 5[O], 48[C], 7[N],
LEU	98	CG	49	6	42[C], 2[O], 4[N], 1[B],
LEU	112	CG	1	6	1[N],
LEU	112	CD2	1	6	1[N],
LEU	112	CD1	3	6	3[N],
ASP	115	OD2	5	6	1[C], 4[N],
ASP	115	CG	1	6	1[N],
ILE	116	CG2	49	6	18[N], 26[C], 5[O],
ILE	116	CD1	30	6	15[N], 15[C],
ILE	116	CG1	29	6	15[C], 14[N],
SER	117	OG	46	6	1[B], 29[C], 9[O], 7[N],
SER	120	OG	25	6	13[N], 12[C],
SER	140	OG	3	6	3[O],
MET	141	SD	52	6	1[P], 4[N], 16[O], 31[C],
MET	141	CG	57	6	3[P], 4[N], 31[C], 19[O],
MET	141	CE	60	6	33[C], 20[O], 4[N], 3[P],
THR	142	OG1	17	6	4[O], 10[C], 3[N],
THR	142	CG2	15	6	9[C], 4[O], 2[N],
TYR	143	CG	79	6	56[C], 13[O], 9[N],
TYR	143	CE2	68	6	8[N], 6[O], 53[C],
TYR	143	CD1	76	6	11[O], 54[C], 10[N],
TYR	143	CD2	80	6	62[C], 9[O], 8[N],
TYR	143	CE1	64	6	6[O], 47[C], 10[N],
TYR	143	CZ	64	6	5[O], 50[C], 8[N],
ILE	150	CG2	25	6	23[C], 2[N],
ILE	150	CG1	14	6	12[C], 2[N],
ILE	150	CD1	9	6	2[N], 7[C],
PRO	151	CG	4	6	4[C],
PRO	151	CD	8	6	2[N], 6[C],
ASN	152	ND2	11	6	1[N], 10[C],
ASN	152	OD1	6	6	6[C],
ASN	152	CG	11	6	1[N], 10[C],
TYR	153	CZ	92	6	9[N], 72[C], 10[O],
TYR	153	CE2	68	6	7[O], 53[C], 7[N],
TYR	153	CD1	66	6	1[B], 5[N], 7[O], 52[C],
TYR	153	CG	51	6	4[N], 4[O], 42[C],
TYR	153	CD2	48	6	5[O], 38[C], 4[N],
TYR	153	CE1	96	6	75[C], 9[O], 10[N], 1[B],
ASN	154	CG	5	6	5[C],
ASN	154	OD1	4	6	4[C],
ASN	154	ND2	4	6	4[C],
MET	155	CE	1	6	1[N],
MET	156	SD	57	6	1[B], 7[N], 39[C], 10[O],
MET	156	CG	69	6	1[B], 8[O], 53[C], 7[N],
MET	156	CE	78	6	1[B], 9[N], 56[C], 12[O],
LYS	160	CD	55	6	6[N], 36[C], 13[O],
LYS	160	NZ	76	6	6[N], 54[C], 16[O],
LYS	160	CG	43	6	5[N], 28[C], 10[O],
LYS	160	CE	79	6	6[N], 57[C], 16[O],
LEU	163	CG	3	6	3[O],
LEU	163	CD2	21	6	8[O], 13[C],
LEU	163	CD1	3	6	3[O],
ILE	184	CG2	6	6	6[C],
SER	185	OG	9	6	9[C],
ILE	189	CG1	47	6	24[C], 13[O], 6[N], 3[P],
ILE	189	CG2	27	6	12[C], 9[O], 3[N], 3[P],
ILE	189	CD1	41	6	6[N], 3[P], 13[O], 19[C],
LYS	190	CG	3	6	1[N], 2[O],
THR	191	CG2	54	6	4[P], 5[N], 19[O], 26[C],
THR	191	OG1	93	6	7[N], 4[P], 24[O], 57[C],
LEU	192	CG	22	6	13[O], 5[C], 4[P],
LEU	192	CD2	9	6	7[O], 2[P],
LEU	192	CD1	22	6	4[P], 4[C], 14[O],
VAL	194	CG1	67	6	12[O], 44[C], 2[P], 8[N],
VAL	194	CG2	64	6	3[P], 7[N], 44[C], 9[O],
THR	195	CG2	9	6	8[C], 1[O],
THR	195	OG1	10	6	2[O], 8[C],
VAL	197	CG2	66	6	55[C], 4[O], 5[N], 1[B],
VAL	197	CG1	37	6	32[C], 1[O], 3[N],
LYS	198	CD	2	6	2[C],
LYS	198	CG	1	6	1[C],
TYR	200	CZ	30	6	4[N], 22[C], 3[O],
TYR	200	CG	23	6	17[C], 1[O], 4[N],
TYR	200	CE2	19	6	13[C], 3[O], 2[N],
TYR	200	CD1	34	6	4[N], 2[O], 27[C],
TYR	200	CD2	13	6	2[N], 1[O], 9[C],
TYR	200	CE1	36	6	5[N], 28[C], 2[O],
LEU	203	CD1	18	6	2[N], 16[C],
LEU	203	CG	17	6	3[N], 14[C],
LEU	203	CD2	21	6	3[N], 18[C],
ILE	204	CD1	3	6	2[C], 1[N],
VAL	217	CG2	11	6	9[C], 2[O],
VAL	217	CG1	1	6	1[C],
ILE	219	CD1	6	6	5[O], 1[P],
ILE	219	CG2	13	6	2[C], 7[O], 2[N], 2[P],
ILE	219	CG1	4	6	1[P], 3[O],
VAL	222	CG2	15	6	13[C], 1[O], 1[N],
VAL	222	CG1	12	6	3[O], 7[C], 2[N],
Total = 157


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