Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: 3D1_B_5(2Z3M) / Model_25(2Z3M/B) = [4.1]	Download	897.25	41.80	MKTLPLSQYIFPDPEESDPDGHGLICIGADLSPSTLYEAYTHGLFPWFNEDEPICWWNPEPRCIIYPQNYKPSKSLIRNMKKYDYTITVNRAFEQVIRSCSLPRSYANETWISEDIIEGYCGMFDAGYGYSVEVWQEEQLVGGLYGVTIGKGCFGESMFSTQTDVSKMAFYTLMLIGQENQLPWVDCQLVNSHLISLGACTLSRQEYLKSLQDVIIHPSINWKKYQERVFSSKTIALNAKLME
Complex: PHE_A_4(2Z3K) / Model_5(2Z3K/A) = [3.4]	Download	3607.71	29.48	MKTLPLSQYIFPDPEESDPDGHGLICIGADLSPSTLYEAYTHGLFPWFNEDEPICWWNPEPRCIIYPQNYKPSKSLIRNMKKYDYTITVNRAFEQVIRSCSLPRSYANETWISEDIIEGYCGMFDAGYGYSVEVWQEEQLVGGLYGVTIGKGCFGESMFSTQTDVSKMAFYTLMLIGQENQLPWVDCQLVNSHLISLGACTLSRQEYLKSLQDVIIHPSINWKKYQERVFSSKTIALNAKLME
Complex: XYA_A_3(2Z3K) / Model_5(2Z3K/A) = [3.3]	Download	1056.78	38.05	MKTLPLSQYIFPDPEESDPDGHGLICIGADLSPSTLYEAYTHGLFPWFNEDEPICWWNPEPRCIIYPQNYKPSKSLIRNMKKYDYTITVNRAFEQVIRSCSLPRSYANETWISEDIIEGYCGMFDAGYGYSVEVWQEEQLVGGLYGVTIGKGCFGESMFSTQTDVSKMAFYTLMLIGQENQLPWVDCQLVNSHLISLGACTLSRQEYLKSLQDVIIHPSINWKKYQERVFSSKTIALNAKLME
Consensus [pKd Mean = 3.60]	-	1853 (s=1241)	36 (s=5)	MKTLPLSQYIFPDPEESDPDGHGLICIGADLSPSTLYEAYTHGLFPWFNEDEPICWWNPEPRCIIYPQNYKPSKSLIRNMKKYDYTITVNRAFEQVIRSCSLPRSYANETWISEDIIEGYCGMFDAGYGYSVEVWQEEQLVGGLYGVTIGKGCFGESMFSTQTDVSKMAFYTLMLIGQENQLPWVDCQLVNSHLISLGACTLSRQEYLKSLQDVIIHPSINWKKYQERVFSSKTIALNAKLME

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	45	CD2	7	3	3[C], 4[N],
PHE	45	CE2	11	3	6[C], 5[N],
PHE	45	CD1	12	3	6[N], 6[C],
PHE	45	CZ	16	3	7[C], 9[N],
PHE	45	CE1	15	3	7[C], 8[N],
PHE	45	CG	8	3	4[C], 4[N],
TRP	47	CE3	15	3	7[N], 8[C],
TRP	47	CD1	24	3	1[O], 13[C], 10[N],
TRP	47	CE2	22	3	1[O], 10[N], 11[C],
TRP	47	NE1	26	3	1[O], 15[C], 10[N],
TRP	47	CZ2	22	3	11[C], 10[N], 1[O],
TRP	47	CD2	19	3	10[C], 9[N],
TRP	47	CZ3	13	3	7[C], 6[N],
TRP	47	CG	19	3	10[C], 9[N],
TRP	57	CZ3	3	3	2[N], 1[C],
TRP	57	CD1	4	3	2[C], 2[N],
TRP	57	NE1	5	3	2[C], 3[N],
TRP	57	CE3	4	3	3[N], 1[C],
TRP	57	CZ2	4	3	1[C], 3[N],
TRP	57	CE2	5	3	2[C], 3[N],
TRP	57	CG	5	3	2[C], 3[N],
TRP	57	CD2	5	3	2[C], 3[N],
PRO	59	CD	2	3	2[N],
PRO	59	CG	4	3	2[N], 2[C],
CYS	63	SG	6	3	1[O], 4[C], 1[N],
ILE	65	CD1	12	3	9[C], 3[O],
ILE	65	CG1	7	3	1[O], 6[C],
ILE	65	CG2	2	3	2[C],
TYR	70	CE1	1	3	1[C],
CYS	100	SG	9	3	5[C], 4[O],
PRO	103	CD	1	3	1[O],
PRO	103	CG	7	3	3[O], 1[N], 3[C],
SER	105	OG	5	3	1[O], 2[C], 2[N],
TYR	106	CG	35	3	20[C], 8[N], 7[O],
TYR	106	CD2	37	3	8[O], 8[N], 21[C],
TYR	106	CD1	31	3	7[N], 18[C], 6[O],
TYR	106	CZ	31	3	7[N], 17[C], 7[O],
TYR	106	CE1	26	3	5[O], 5[N], 16[C],
TYR	106	CE2	38	3	8[O], 8[N], 22[C],
TRP	111	CZ2	25	3	8[N], 14[C], 3[O],
TRP	111	CD1	29	3	10[N], 17[C], 2[O],
TRP	111	CE2	27	3	15[C], 10[N], 2[O],
TRP	111	NE1	32	3	11[N], 17[C], 4[O],
TRP	111	CE3	14	3	1[O], 5[N], 8[C],
TRP	111	CG	24	3	13[C], 10[N], 1[O],
TRP	111	CZ3	11	3	7[C], 3[N], 1[O],
TRP	111	CD2	22	3	13[C], 8[N], 1[O],
ILE	112	CD1	10	3	2[O], 5[C], 3[N],
ILE	112	CG1	7	3	3[C], 2[N], 2[O],
TYR	130	CE1	2	3	2[C],
TYR	130	CZ	2	3	2[C],
LEU	144	CG	6	3	6[C],
LEU	144	CD2	6	3	6[C],
LEU	144	CD1	6	3	6[C],
TYR	145	CZ	3	3	1[O], 2[C],
TYR	145	CG	2	3	2[C],
TYR	145	CE2	1	3	1[C],
TYR	145	CE1	5	3	4[C], 1[O],
TYR	145	CD2	2	3	2[C],
TYR	145	CD1	5	3	4[C], 1[O],
GLU	156	CG	10	3	7[C], 3[N],
GLU	156	OE2	11	3	7[C], 4[N],
GLU	156	CD	13	3	9[C], 4[N],
GLU	156	OE1	13	3	6[N], 7[C],
SER	157	OG	39	3	8[O], 24[C], 7[N],
MET	158	CE	21	3	15[C], 6[O],
MET	158	SD	26	3	1[N], 18[C], 7[O],
MET	158	CG	28	3	8[O], 19[C], 1[N],
SER	166	OG	8	3	5[C], 3[O],
PHE	170	CD1	8	3	2[O], 6[C],
PHE	170	CG	6	3	6[C],
PHE	170	CD2	4	3	1[O], 3[C],
PHE	170	CE2	5	3	1[O], 4[C],
PHE	170	CZ	10	3	8[C], 2[O],
PHE	170	CE1	10	3	7[C], 3[O],
LEU	173	CD2	5	3	5[C],
LEU	173	CG	3	3	3[C],
MET	174	CE	3	3	3[C],
MET	174	SD	1	3	1[C],
VAL	185	CG1	10	3	1[O], 9[C],
VAL	185	CG2	4	3	4[C],
ASP	186	OD1	2	3	1[N], 1[C],
ASP	186	CG	4	3	3[C], 1[N],
ASP	186	OD2	3	3	1[N], 2[C],
CYS	187	SG	16	3	3[O], 12[C], 1[N],
GLN	188	CG	32	3	9[N], 20[C], 3[O],
GLN	188	CD	39	3	5[O], 23[C], 11[N],
GLN	188	OE1	44	3	6[O], 11[N], 27[C],
GLN	188	NE2	29	3	18[C], 9[N], 2[O],
LEU	189	CD2	15	3	7[N], 8[C],
LEU	189	CD1	19	3	10[C], 9[N],
LEU	189	CG	21	3	10[C], 11[N],
ASN	191	CG	38	3	21[C], 9[N], 8[O],
ASN	191	ND2	44	3	8[O], 25[C], 11[N],
ASN	191	OD1	32	3	19[C], 6[N], 7[O],
HIS	193	NE2	12	3	7[C], 5[O],
HIS	193	ND1	20	3	8[O], 12[C],
HIS	193	CD2	14	3	5[O], 1[N], 8[C],
HIS	193	CE1	16	3	7[O], 9[C],
HIS	193	CG	18	3	7[O], 1[N], 10[C],
LEU	194	CD1	48	3	8[O], 29[C], 11[N],
LEU	194	CG	42	3	7[N], 27[C], 8[O],
LEU	194	CD2	37	3	8[O], 23[C], 6[N],
LEU	197	CD1	12	3	7[C], 5[O],
LEU	197	CG	3	3	3[O],
Total = 105


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