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: F89_A_6(1TSD) / Model_7(1TSD/A) = [7.4]	Download	1531.54	19.80	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV
Complex: CB3_B_8(1TDU) / Model_25(1TDU/B) = [7.3]	Download	1589.93	20.89	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV
Complex: PFG_A_4(2BBQ) / Model_2(2BBQ/A) = [7.2]	Download	2207.68	22.89	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV
Complex: D16_F_6(2KCE) / Model_21(2KCE/B) = [6.5]	Download	1506.88	27.22	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV
Complex: LYA_A_4(4FQS) / Model_129(4FQS/A) = [5.8]	Download	1384.46	22.97	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV
Consensus [pKd Mean = 6.84]	-	1644 (s=289)	22 (s=2)	MRAYLDLLQHILDNGGDKGDRTGTGTRSVFGHQMRFDLSKGFPLLTTKKVHFRSIVIELLWFLKGDTNVKYLQDNKVTIWDEWATAEQTARFGRPEHELGPVYGHQWRNFGATKNADGTYNQDGFDQIKWLINEIKTNPNSRRLIVSGWNPNEAGQVALPPCHTLFQFFVQDNKLSCQLYQRSADVFLGVPFNIASYALLTHMIAQVCGLGVGDFVWTGGDIHLYANHFEQAKLQLMREPLPLCQLKLNPDVKDIFDFKFEDIEIVGYESHPAIKAPVAV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	22	CG2	6	8	5[N], 1[C],
THR	22	OG1	1	8	1[C],
LYS	48	CA	1	8	1[O],
LYS	48	C	1	8	1[O],
LYS	48	CB	1	8	1[O],
LYS	48	CG	3	8	1[C], 2[O],
LYS	48	NZ	23	8	9[C], 14[O],
LYS	48	CE	23	8	9[C], 14[O],
LYS	48	CD	12	8	2[C], 10[O],
LYS	49	N	1	8	1[O],
LYS	49	C	1	8	1[O],
LYS	49	CE	3	8	2[O], 1[C],
LYS	49	NZ	6	8	2[O], 4[C],
LYS	49	O	17	8	5[C], 12[O],
VAL	50	CG2	2	8	2[O],
VAL	50	CA	6	8	6[O],
VAL	50	CG1	7	8	7[O],
VAL	50	C	1	8	1[O],
HIS	51	CA	13	8	6[C], 1[N], 6[O],
HIS	51	CB	39	8	16[O], 2[N], 21[C],
HIS	51	CG	53	8	28[C], 22[O], 3[N],
HIS	51	NE2	58	8	21[O], 5[N], 32[C],
HIS	51	C	5	8	2[C], 3[O],
HIS	51	CD2	61	8	24[O], 5[N], 32[C],
HIS	51	ND1	50	8	27[C], 19[O], 4[N],
HIS	51	O	7	8	4[O], 3[C],
HIS	51	N	16	8	5[C], 11[O],
HIS	51	CE1	52	8	26[C], 21[O], 5[N],
ARG	53	CZ	5	8	2[C], 1[N], 2[O],
ARG	53	CG	1	8	1[O],
ARG	53	CB	1	8	1[O],
ARG	53	CD	2	8	1[C], 1[O],
ARG	53	NE	4	8	1[C], 1[N], 2[O],
SER	54	C	6	8	2[O], 4[C],
SER	54	OG	44	8	3[N], 15[O], 26[C],
SER	54	O	6	8	1[O], 5[C],
SER	54	CA	10	8	5[C], 5[O],
SER	54	CB	30	8	17[C], 2[N], 11[O],
SER	54	N	4	8	1[C], 3[O],
ILE	55	CB	2	8	2[C],
ILE	55	C	1	8	1[C],
ILE	55	O	1	8	1[C],
ILE	55	N	5	8	2[O], 3[C],
ILE	55	CG1	3	8	3[C],
ILE	55	CA	3	8	3[C],
GLU	58	CA	1	8	1[C],
GLU	58	CD	31	8	24[C], 7[N],
GLU	58	CG	8	8	1[N], 7[C],
GLU	58	OE1	30	8	7[N], 23[C],
GLU	58	OE2	49	8	40[C], 8[N], 1[O],
GLU	58	CB	4	8	3[C], 1[N],
LYS	76	O	8	8	5[O], 3[C],
LYS	76	C	2	8	2[O],
VAL	77	CB	5	8	3[C], 2[O],
VAL	77	C	4	8	1[C], 3[O],
VAL	77	CA	5	8	3[O], 2[C],
VAL	77	CG2	5	8	2[O], 3[C],
VAL	77	O	1	8	1[O],
VAL	77	N	2	8	2[O],
VAL	77	CG1	9	8	6[C], 1[N], 2[O],
THR	78	CG2	5	8	4[O], 1[C],
THR	78	OG1	19	8	8[O], 1[N], 10[C],
THR	78	CA	10	8	7[O], 3[C],
THR	78	O	5	8	2[C], 3[O],
THR	78	N	12	8	4[C], 8[O],
THR	78	CB	11	8	4[C], 7[O],
THR	78	C	9	8	6[O], 3[C],
ILE	79	CD1	82	8	70[C], 8[N], 3[O], 1[S],
ILE	79	N	33	8	1[S], 7[O], 1[N], 24[C],
ILE	79	CA	82	8	11[O], 1[S], 7[N], 63[C],
ILE	79	CB	113	8	12[N], 12[O], 1[S], 88[C],
ILE	79	CG1	83	8	3[O], 1[S], 8[N], 71[C],
ILE	79	O	91	8	74[C], 11[N], 1[S], 5[O],
ILE	79	C	65	8	56[C], 2[O], 1[S], 6[N],
ILE	79	CG2	135	8	21[O], 1[S], 16[N], 97[C],
TRP	80	CD1	28	8	23[C], 5[N],
TRP	80	CE2	50	8	9[N], 1[O], 40[C],
TRP	80	NE1	43	8	8[N], 35[C],
TRP	80	CE3	36	8	30[C], 6[N],
TRP	80	CZ2	57	8	45[C], 1[O], 11[N],
TRP	80	CG	30	8	25[C], 5[N],
TRP	80	CZ3	44	8	9[N], 35[C],
TRP	80	CA	15	8	15[C],
TRP	80	CB	6	8	6[C],
TRP	80	CD2	42	8	7[N], 35[C],
TRP	80	N	30	8	1[S], 1[O], 3[N], 25[C],
GLU	82	OE2	2	8	1[C], 1[O],
GLU	82	OE1	1	8	1[C],
TRP	83	CG	19	8	15[C], 4[N],
TRP	83	NE1	35	8	12[N], 23[C],
TRP	83	CZ3	75	8	58[C], 1[S], 16[N],
TRP	83	CZ2	80	8	55[C], 25[N],
TRP	83	CD1	19	8	7[N], 12[C],
TRP	83	CE3	46	8	11[N], 35[C],
TRP	83	CD2	36	8	10[N], 26[C],
TRP	83	CE2	50	8	35[C], 15[N],
TRP	83	CB	3	8	2[N], 1[C],
TYR	103	CE2	1	8	1[O],
TYR	103	CZ	2	8	1[C], 1[O],
LEU	159	CD1	17	8	6[N], 11[C],
LEU	159	CG	23	8	8[N], 15[C],
LEU	159	CD2	50	8	38[C], 12[N],
LEU	159	CB	7	8	4[C], 3[N],
CYS	162	N	1	8	1[C],
CYS	162	CA	2	8	1[O], 1[C],
CYS	162	CB	5	8	3[C], 1[N], 1[O],
CYS	162	SG	18	8	13[C], 2[O], 3[N],
HIS	163	ND1	1	8	1[O],
HIS	163	CG	1	8	1[O],
HIS	163	N	1	8	1[O],
HIS	163	CD2	5	8	1[N], 1[O], 3[C],
HIS	163	NE2	7	8	1[N], 1[O], 5[C],
HIS	163	CE1	1	8	1[O],
GLN	181	NE2	4	8	2[C], 2[O],
ASP	185	CB	59	8	24[N], 7[O], 28[C],
ASP	185	OD1	38	8	7[O], 14[N], 17[C],
ASP	185	C	11	8	4[N], 7[O],
ASP	185	N	22	8	7[C], 7[O], 8[N],
ASP	185	OD2	67	8	7[O], 24[N], 36[C],
ASP	185	CG	54	8	25[C], 22[N], 7[O],
ASP	185	O	22	8	7[C], 8[N], 7[O],
ASP	185	CA	27	8	10[C], 10[N], 7[O],
PHE	187	CG	1	8	1[O],
PHE	187	CZ	4	8	1[C], 3[O],
PHE	187	C	1	8	1[O],
PHE	187	CD2	3	8	1[C], 2[O],
PHE	187	CD1	1	8	1[O],
PHE	187	CE2	9	8	4[C], 5[O],
PHE	187	O	6	8	5[O], 1[C],
PHE	187	CE1	1	8	1[O],
LEU	188	CG	100	8	16[N], 24[O], 60[C],
LEU	188	CB	99	8	18[N], 1[S], 22[O], 58[C],
LEU	188	C	81	8	50[C], 14[O], 17[N],
LEU	188	CD1	88	8	54[C], 12[N], 21[O], 1[S],
LEU	188	O	92	8	65[C], 1[S], 17[O], 9[N],
LEU	188	CA	67	8	34[C], 13[N], 20[O],
LEU	188	N	11	8	2[C], 2[N], 7[O],
LEU	188	CD2	99	8	17[N], 22[O], 60[C],
GLY	189	N	72	8	52[C], 12[N], 8[O],
GLY	189	CA	89	8	19[N], 8[O], 62[C],
GLY	189	C	38	8	2[N], 8[O], 28[C],
GLY	189	O	40	8	28[C], 8[O], 4[N],
VAL	190	CA	2	8	2[C],
VAL	190	N	10	8	7[O], 1[N], 2[C],
PHE	192	CD2	90	8	13[N], 10[O], 1[S], 66[C],
PHE	192	CE2	102	8	13[N], 12[O], 1[S], 76[C],
PHE	192	CB	50	8	42[C], 7[N], 1[O],
PHE	192	C	8	8	1[N], 7[C],
PHE	192	O	3	8	1[N], 2[C],
PHE	192	N	7	8	1[N], 1[O], 5[C],
PHE	192	CG	71	8	14[N], 7[O], 1[S], 49[C],
PHE	192	CD1	77	8	62[C], 4[O], 1[S], 10[N],
PHE	192	CA	19	8	1[O], 1[N], 17[C],
PHE	192	CE1	85	8	11[O], 1[S], 9[N], 64[C],
PHE	192	CZ	106	8	76[C], 16[O], 1[S], 13[N],
ASN	193	ND2	27	8	18[C], 6[N], 3[O],
ASN	193	CA	6	8	5[C], 1[N],
ASN	193	OD1	19	8	2[N], 5[O], 12[C],
ASN	193	CG	14	8	2[O], 1[N], 11[C],
ASN	193	CB	6	8	5[C], 1[O],
ASN	193	N	8	8	7[C], 1[N],
HIS	223	NE2	2	8	2[N],
TYR	225	CE2	29	8	12[C], 17[N],
TYR	225	CE1	10	8	3[C], 7[N],
TYR	225	CZ	24	8	10[C], 14[N],
TYR	225	CG	8	8	2[C], 6[N],
TYR	225	CD1	10	8	7[N], 3[C],
TYR	225	CD2	21	8	12[N], 9[C],
HIS	228	CE1	2	8	2[N],
ALA	273	C	3	8	2[O], 1[C],
ALA	273	CB	4	8	2[O], 2[C],
ALA	273	O	2	8	2[O],
ALA	273	CA	2	8	1[C], 1[O],
ILE	274	CG2	2	8	2[O],
ILE	274	CA	3	8	2[O], 1[C],
ILE	274	CG1	1	8	1[O],
ILE	274	N	6	8	4[O], 2[C],
ILE	274	O	18	8	9[O], 9[C],
ILE	274	C	10	8	8[O], 2[C],
ILE	274	CB	3	8	1[C], 2[O],
LYS	275	CE	2	8	2[O],
LYS	275	C	8	8	6[O], 2[C],
LYS	275	N	9	8	2[C], 7[O],
LYS	275	CA	10	8	2[C], 8[O],
LYS	275	NZ	6	8	3[O], 3[C],
LYS	275	O	1	8	1[O],
LYS	275	CD	4	8	4[O],
ALA	276	CB	3	8	2[O], 1[C],
ALA	276	CA	2	8	2[O],
ALA	276	C	2	8	2[O],
ALA	276	O	26	8	13[O], 13[C],
ALA	276	N	13	8	8[O], 5[C],
PRO	277	C	2	8	2[O],
PRO	277	O	1	8	1[N],
VAL	278	CG1	92	8	10[O], 1[S], 24[N], 57[C],
VAL	278	N	4	8	4[O],
VAL	278	CA	35	8	5[O], 18[N], 12[C],
VAL	278	CB	65	8	21[N], 7[O], 37[C],
VAL	278	C	25	8	10[C], 15[N],
VAL	278	CG2	74	8	47[C], 10[O], 1[S], 16[N],
VAL	278	O	6	8	1[C], 5[N],
ALA	279	CB	28	8	10[C], 18[N],
ALA	279	N	33	8	11[C], 22[N],
ALA	279	C	30	8	19[N], 11[C],
ALA	279	O	56	8	26[N], 30[C],
ALA	279	CA	28	8	18[N], 10[C],
VAL	280	O	2	8	2[N],
VAL	280	N	21	8	14[N], 7[C],
VAL	280	CA	14	8	3[C], 11[N],
VAL	280	CG1	3	8	3[N],
Total = 210


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