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: FPP_B_15(4Q9M) / Model_82(4Q9M/B) = [7.9]	Download	1008.08	17.23	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL
Complex: B08_A_3(2E99) / Model_6(2E99/A) = [6.2]	Download	1105.17	26.57	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL
Complex: B29_B_7(2E98) / Model_35(2E98/B) = [5.4]	Download	1132.73	30.07	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL
Complex: B08_A_5(2E99) / Model_6(2E99/A) = [4.9]	Download	1426.21	21.59	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL
Complex: DST_B_7(5HXT) / Model_53(5HXT/B) = [4.8]	Download	969.88	6.80	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL
Consensus [pKd Mean = 5.84]	-	1128 (s=160)	20 (s=8)	MTDSEEYHLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRALTVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSRLPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRGEIDADQINVDLFENYVSLNDLPAVDLLIRTGRDFRISNFLLWQAAYAELYFTDTLWPEFTVEEFDHALNVFSGRERRFGKTSEQIQQEKIEKL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	17	CE	34	9	1[O], 33[C],
MET	17	N	7	9	7[C],
MET	17	C	31	9	1[P], 20[C], 1[S], 9[O],
MET	17	SD	26	9	1[O], 25[C],
MET	17	CG	9	9	8[C], 1[O],
MET	17	CB	19	9	18[C], 1[O],
MET	17	CA	12	9	11[C], 1[O],
MET	17	O	54	9	1[S], 17[O], 29[C], 7[P],
ASP	18	O	20	9	1[P], 15[O], 1[S], 3[C],
ASP	18	CG	48	9	7[C], 29[O], 1[S], 11[P],
ASP	18	OD1	65	9	16[C], 37[O], 1[S], 11[P],
ASP	18	CB	38	9	10[P], 7[C], 20[O], 1[S],
ASP	18	C	54	9	12[P], 1[S], 32[O], 9[C],
ASP	18	N	27	9	3[P], 1[S], 10[O], 13[C],
ASP	18	CA	58	9	12[P], 17[C], 28[O], 1[S],
ASP	18	OD2	29	9	7[P], 3[C], 18[O], 1[S],
GLY	19	N	68	9	15[C], 40[O], 1[S], 12[P],
GLY	19	O	37	9	11[P], 25[O], 1[S],
GLY	19	CA	56	9	12[P], 1[S], 39[O], 4[C],
GLY	19	C	57	9	12[P], 4[C], 40[O], 1[S],
ASN	20	CG	67	9	8[P], 35[C], 23[O], 1[S],
ASN	20	N	72	9	1[S], 44[O], 14[C], 13[P],
ASN	20	CA	62	9	13[P], 1[S], 39[O], 9[C],
ASN	20	CB	84	9	31[C], 38[O], 1[S], 14[P],
ASN	20	C	58	9	5[C], 39[O], 1[S], 13[P],
ASN	20	ND2	73	9	1[S], 25[O], 37[C], 10[P],
ASN	20	O	34	9	1[C], 24[O], 9[P],
ASN	20	OD1	53	9	6[P], 32[C], 14[O], 1[S],
ASN	21	ND2	59	9	1[S], 39[O], 9[C], 10[P],
ASN	21	C	37	9	10[P], 1[C], 26[O],
ASN	21	CG	62	9	16[P], 1[S], 39[O], 6[C],
ASN	21	N	74	9	16[P], 1[S], 50[O], 7[C],
ASN	21	CB	78	9	1[S], 55[O], 6[C], 16[P],
ASN	21	CA	63	9	4[C], 42[O], 1[S], 16[P],
ASN	21	O	21	9	17[O], 4[P],
ASN	21	OD1	49	9	12[P], 1[S], 33[O], 3[C],
ARG	22	N	41	9	12[P], 28[O], 1[C],
ARG	22	C	6	9	6[O],
ARG	22	CD	24	9	17[O], 1[C], 6[P],
ARG	22	CZ	30	9	3[C], 21[O], 6[P],
ARG	22	CB	27	9	6[P], 1[C], 20[O],
ARG	22	CA	23	9	6[P], 17[O],
ARG	22	NE	30	9	3[C], 21[O], 6[P],
ARG	22	CG	27	9	6[P], 1[C], 20[O],
PHE	23	N	6	9	6[O],
LYS	31	N	2	9	1[O], 1[P],
LYS	31	CB	14	9	11[O], 3[P],
LYS	31	C	5	9	1[P], 4[O],
LYS	31	CA	7	9	1[P], 6[O],
LYS	31	CD	30	9	7[P], 1[C], 22[O],
LYS	31	NZ	22	9	6[P], 16[O],
LYS	31	CG	20	9	15[O], 1[C], 4[P],
LYS	31	O	11	9	1[P], 10[O],
LYS	31	CE	25	9	6[P], 18[O], 1[C],
GLY	32	N	4	9	3[O], 1[P],
GLY	32	CA	3	9	1[P], 2[O],
GLY	34	C	4	9	2[C], 2[O],
GLY	34	O	7	9	5[C], 2[O],
HIS	35	CB	25	9	22[C], 3[O],
HIS	35	C	14	9	14[C],
HIS	35	NE2	90	9	47[C], 30[O], 1[S], 12[P],
HIS	35	CE1	82	9	9[P], 1[S], 27[O], 45[C],
HIS	35	N	10	9	7[C], 3[O],
HIS	35	O	21	9	21[C],
HIS	35	CD2	73	9	8[P], 22[O], 43[C],
HIS	35	CA	22	9	2[O], 20[C],
HIS	35	ND1	58	9	1[S], 18[O], 33[C], 6[P],
HIS	35	CG	59	9	4[P], 38[C], 17[O],
ARG	36	CA	2	9	2[C],
ARG	36	N	6	9	6[C],
GLY	38	N	7	9	7[C],
GLY	38	CA	20	9	20[C],
GLY	38	O	24	9	24[C],
GLY	38	C	24	9	24[C],
LYS	39	CB	19	9	19[C],
LYS	39	CA	21	9	21[C],
LYS	39	O	8	9	8[C],
LYS	39	C	9	9	9[C],
LYS	39	NZ	5	9	5[C],
LYS	39	CG	14	9	14[C],
LYS	39	CE	6	9	6[C],
LYS	39	CD	13	9	13[C],
LYS	39	N	21	9	21[C],
LEU	42	CD1	15	9	1[O], 14[C],
LEU	42	N	1	9	1[C],
LEU	42	CA	4	9	4[C],
LEU	42	CD2	21	9	20[C], 1[O],
LEU	42	CB	20	9	19[C], 1[O],
LEU	42	CG	19	9	1[O], 18[C],
ASP	43	OD1	1	9	1[C],
VAL	59	CG1	10	9	1[O], 9[C],
VAL	59	CG2	5	9	5[C],
VAL	59	CA	1	9	1[C],
VAL	59	C	1	9	1[C],
VAL	59	CB	5	9	5[C],
VAL	59	O	2	9	2[C],
PHE	60	O	17	9	17[C],
PHE	60	CD2	3	9	3[C],
PHE	60	CG	1	9	1[C],
PHE	60	C	8	9	8[C],
PHE	60	CB	1	9	1[C],
PHE	60	CA	1	9	1[C],
PHE	60	CE2	4	9	4[C],
ALA	61	C	32	9	1[O], 31[C],
ALA	61	O	35	9	35[C],
ALA	61	CA	35	9	1[O], 34[C],
ALA	61	CB	40	9	2[O], 38[C],
ALA	61	N	15	9	14[C], 1[O],
PHE	62	CE2	4	9	1[C], 3[O],
PHE	62	CE1	3	9	3[C],
PHE	62	CA	21	9	5[O], 16[C],
PHE	62	C	30	9	16[C], 9[O], 5[P],
PHE	62	CD1	6	9	6[C],
PHE	62	CG	6	9	3[C], 3[O],
PHE	62	O	38	9	16[C], 16[O], 6[P],
PHE	62	CD2	5	9	1[C], 3[O], 1[P],
PHE	62	N	30	9	23[C], 7[O],
PHE	62	CB	12	9	8[C], 4[O],
SER	63	CB	30	9	12[C], 12[O], 6[P],
SER	63	O	5	9	5[O],
SER	63	N	24	9	5[P], 12[C], 7[O],
SER	63	CA	30	9	6[P], 10[C], 14[O],
SER	63	C	13	9	3[C], 7[O], 3[P],
SER	63	OG	29	9	9[C], 14[O], 6[P],
SER	64	CA	8	9	6[O], 2[P],
SER	64	C	6	9	1[P], 5[O],
SER	64	OG	9	9	2[P], 6[O], 1[C],
SER	64	O	1	9	1[O],
SER	64	CB	9	9	6[O], 1[C], 2[P],
SER	64	N	14	9	4[P], 8[O], 2[C],
GLU	65	CA	4	9	1[P], 3[O],
GLU	65	CD	3	9	1[P], 2[O],
GLU	65	N	8	9	2[P], 5[O], 1[C],
GLU	65	CG	8	9	6[O], 2[P],
GLU	65	OE1	3	9	2[O], 1[P],
GLU	65	OE2	1	9	1[O],
GLU	65	C	2	9	2[O],
GLU	65	O	2	9	2[O],
GLU	65	CB	6	9	1[P], 5[O],
ASN	66	OD1	21	9	1[O], 20[C],
ASN	66	ND2	18	9	17[C], 1[O],
ASN	66	N	1	9	1[O],
ASN	66	CG	17	9	1[O], 16[C],
ASN	66	CB	8	9	8[C],
ASN	66	CA	2	9	1[O], 1[C],
ARG	69	CA	1	9	1[O],
ARG	69	CB	2	9	2[O],
ARG	69	CD	22	9	12[C], 9[O], 1[P],
ARG	69	CZ	72	9	28[C], 32[O], 1[S], 11[P],
ARG	69	NE	45	9	19[C], 18[O], 8[P],
ARG	69	CG	8	9	1[P], 3[O], 4[C],
GLU	73	OE2	16	9	2[P], 6[C], 8[O],
GLU	73	OE1	8	9	4[O], 3[C], 1[P],
GLU	73	CG	2	9	1[O], 1[C],
GLU	73	CD	11	9	1[P], 7[O], 3[C],
LEU	77	C	1	9	1[C],
LEU	77	CD1	28	9	26[C], 2[O],
LEU	77	N	1	9	1[C],
LEU	77	O	2	9	2[C],
LEU	77	CD2	26	9	26[C],
LEU	77	CG	18	9	18[C],
LEU	77	CB	13	9	13[C],
LEU	77	CA	1	9	1[C],
LEU	80	CB	2	9	2[C],
LEU	80	CG	3	9	3[C],
LEU	80	CD1	9	9	9[C],
LEU	81	CG	5	9	5[C],
LEU	81	CD1	17	9	17[C],
LEU	81	CA	1	9	1[C],
LEU	81	CD2	6	9	6[C],
LEU	81	CB	5	9	5[C],
THR	84	CG2	2	9	2[C],
ILE	85	CD1	5	9	5[C],
ILE	85	CG1	5	9	5[C],
GLN	88	OE1	4	9	4[C],
GLN	88	NE2	3	9	3[C],
GLN	88	CD	2	9	2[C],
MET	92	CE	1	9	1[C],
ILE	133	CG1	5	9	5[C],
ILE	133	CG2	7	9	7[C],
ILE	133	CB	3	9	3[C],
ILE	133	CA	1	9	1[C],
ILE	133	CD1	8	9	8[C],
ASP	190	OD2	4	9	3[O], 1[C],
LEU	212	CD2	3	9	3[O],
TRP	213	NE1	13	9	12[C], 1[O],
TRP	213	CD2	4	9	4[C],
TRP	213	CB	9	9	5[C], 4[O],
TRP	213	CZ2	1	9	1[C],
TRP	213	CE2	5	9	5[C],
TRP	213	CD1	16	9	16[C],
TRP	213	CG	4	9	4[C],
Total = 192


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