Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: TXC_A_3(4AQL) / Model_2(4AQL/A) = [7.2]	Download	583.39	21.73	MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV
Complex: GUN_B_6(2I9U) / Model_40(2I9U/B) = [4.6]	Download	207.49	15.86	MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV
Complex: XAN_A_3(2UZ9) / Model_1(2UZ9/A) = [4.5]	Download	202.00	14.47	MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV
Consensus [pKd Mean = 5.43]	-	330 (s=178)	17 (s=3)	MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	82	CD2	26	3	10[N], 12[C], 4[O],
HIS	82	CG	11	3	1[O], 7[N], 3[C],
HIS	82	NE2	34	3	4[O], 16[C], 14[N],
HIS	82	CE1	33	3	15[C], 14[N], 4[O],
HIS	82	ND1	16	3	8[C], 7[N], 1[O],
HIS	84	CG	33	3	4[O], 14[N], 15[C],
HIS	84	CE1	34	3	14[N], 16[C], 4[O],
HIS	84	NE2	34	3	4[O], 14[N], 16[C],
HIS	84	CD2	33	3	14[N], 15[C], 4[O],
HIS	84	ND1	33	3	4[O], 14[N], 15[C],
SER	86	OG	3	3	3[O],
GLN	87	CD	28	3	11[N], 13[C], 4[O],
GLN	87	NE2	33	3	4[O], 15[C], 14[N],
GLN	87	CG	16	3	3[O], 4[N], 9[C],
GLN	87	OE1	27	3	4[O], 12[C], 11[N],
PHE	90	CZ	3	3	2[O], 1[N],
PHE	90	CE2	1	3	1[O],
PRO	98	CD	1	3	1[N],
PRO	98	CG	1	3	1[N],
LEU	99	CG	44	3	15[N], 22[C], 7[O],
LEU	99	CD1	41	3	7[O], 15[N], 19[C],
LEU	99	CD2	43	3	7[O], 21[C], 15[N],
LEU	100	CG	10	3	2[O], 6[C], 2[N],
LEU	100	CD2	20	3	2[O], 6[N], 12[C],
LEU	100	CD1	9	3	1[N], 6[C], 2[O],
GLU	101	CG	1	3	1[N],
GLU	101	CD	1	3	1[N],
GLU	101	OE2	1	3	1[N],
GLU	101	OE1	5	3	4[C], 1[N],
TRP	102	CE3	34	3	4[O], 14[N], 16[C],
TRP	102	CD2	26	3	10[N], 12[C], 4[O],
TRP	102	CZ3	35	3	17[C], 14[N], 4[O],
TRP	102	NE1	10	3	3[C], 4[N], 3[O],
TRP	102	CE2	20	3	4[O], 9[C], 7[N],
TRP	102	CZ2	24	3	4[O], 9[N], 11[C],
TRP	102	CG	15	3	4[O], 5[N], 6[C],
LEU	103	CD1	43	3	21[C], 15[N], 7[O],
LEU	103	CD2	39	3	14[N], 18[C], 7[O],
LEU	103	CG	41	3	7[O], 15[N], 19[C],
THR	104	OG1	1	3	1[O],
THR	107	CG2	32	3	4[O], 13[N], 15[C],
THR	107	OG1	29	3	11[N], 14[C], 4[O],
PHE	108	CG	6	3	3[O], 3[N],
PHE	108	CE1	17	3	10[C], 5[N], 2[O],
PHE	108	CZ	23	3	13[C], 6[N], 4[O],
PHE	108	CE2	18	3	5[N], 9[C], 4[O],
PHE	108	CD2	7	3	3[N], 3[C], 1[O],
PHE	108	CD1	11	3	3[N], 6[C], 2[O],
GLU	111	CD	15	3	3[O], 6[N], 6[C],
GLU	111	OE1	13	3	6[C], 4[N], 3[O],
GLU	111	OE2	21	3	3[O], 6[N], 12[C],
GLU	111	CG	5	3	3[O], 2[C],
PHE	142	CE2	29	3	12[N], 14[C], 3[O],
PHE	142	CE1	11	3	1[O], 4[N], 6[C],
PHE	142	CG	20	3	6[N], 11[C], 3[O],
PHE	142	CZ	26	3	13[C], 10[N], 3[O],
PHE	142	CD2	28	3	3[O], 11[N], 14[C],
PHE	142	CD1	10	3	5[C], 2[N], 3[O],
VAL	169	CG2	2	3	1[O], 1[N],
VAL	169	CG1	8	3	3[C], 3[N], 2[O],
MET	171	CE	5	3	3[N], 2[C],
MET	171	SD	5	3	3[N], 2[C],
THR	176	OG1	1	3	1[O],
THR	176	CG2	1	3	1[O],
PHE	177	CE2	2	3	1[C], 1[N],
PHE	177	CZ	1	3	1[C],
ARG	213	CG	32	3	16[C], 12[N], 4[O],
ARG	213	CZ	32	3	4[O], 12[N], 16[C],
ARG	213	CD	33	3	4[O], 12[N], 17[C],
ARG	213	NE	36	3	5[O], 17[C], 14[N],
PHE	214	CD2	33	3	9[N], 19[C], 5[O],
PHE	214	CG	30	3	3[O], 9[N], 18[C],
PHE	214	CE1	38	3	7[O], 11[N], 20[C],
PHE	214	CE2	35	3	5[O], 20[C], 10[N],
PHE	214	CZ	40	3	6[O], 13[N], 21[C],
PHE	214	CD1	34	3	11[N], 17[C], 6[O],
LEU	216	CD1	15	3	3[N], 9[C], 3[O],
LEU	216	CG	13	3	3[O], 1[N], 9[C],
LEU	216	CD2	10	3	7[C], 1[N], 2[O],
SER	217	OG	11	3	6[N], 5[C],
SER	239	OG	8	3	4[C], 4[N],
HIS	240	ND1	36	3	5[O], 14[N], 17[C],
HIS	240	CE1	35	3	5[O], 14[N], 16[C],
HIS	240	CD2	36	3	17[C], 14[N], 5[O],
HIS	240	CG	36	3	14[N], 17[C], 5[O],
HIS	240	NE2	35	3	5[O], 16[C], 14[N],
GLU	243	CG	31	3	11[N], 17[C], 3[O],
GLU	243	CD	38	3	18[C], 14[N], 6[O],
GLU	243	OE1	39	3	7[O], 18[C], 14[N],
GLU	243	OE2	37	3	6[O], 17[C], 14[N],
ASN	244	ND2	12	3	2[N], 7[C], 3[O],
ASN	244	CG	11	3	3[O], 1[N], 7[C],
ASN	244	OD1	11	3	3[O], 7[C], 1[N],
ASP	246	OD1	6	3	1[N], 5[C],
ASP	246	OD2	8	3	2[O], 5[C], 1[N],
ASP	246	CG	8	3	2[O], 5[C], 1[N],
GLU	247	CD	27	3	3[O], 14[C], 10[N],
GLU	247	OE2	30	3	3[O], 18[C], 9[N],
GLU	247	CG	23	3	7[N], 13[C], 3[O],
GLU	247	OE1	22	3	7[N], 12[C], 3[O],
VAL	251	CG2	2	3	2[C],
TYR	261	CE2	2	3	1[C], 1[O],
TYR	261	CZ	4	3	2[N], 1[C], 1[O],
HIS	279	NE2	35	3	5[O], 14[N], 16[C],
HIS	279	ND1	20	3	11[N], 7[C], 2[O],
HIS	279	CG	22	3	2[O], 9[C], 11[N],
HIS	279	CE1	26	3	13[C], 11[N], 2[O],
HIS	279	CD2	33	3	3[O], 16[C], 14[N],
CYS	301	SG	5	3	2[C], 2[N], 1[O],
SER	304	OG	20	3	8[N], 11[C], 1[O],
ASN	305	OD1	4	3	1[C], 2[N], 1[O],
ASN	305	CG	2	3	2[N],
ASN	305	ND2	3	3	2[N], 1[C],
LEU	308	CG	13	3	8[N], 4[C], 1[O],
LEU	308	CD1	27	3	10[N], 13[C], 4[O],
LEU	308	CD2	9	3	5[N], 3[C], 1[O],
SER	310	OG	11	3	3[O], 5[N], 3[C],
ASP	330	CG	28	3	12[N], 12[C], 4[O],
ASP	330	OD1	34	3	16[C], 14[N], 4[O],
ASP	330	OD2	31	3	14[N], 13[C], 4[O],
Total = 120


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