Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: IN5_B_4(1BD0) / Model_62(1BD0/B) = [7.7]	Download	1336.61	34.96	MPRPITAVIHRQALQNNLAVVRKAMPNSKVFAVVKANAYGHGIERVYEAFKAADGFALLDLEEAKRIRALGWTGPILLLEGVFSPQDLFDCVQYQLSFTIHSEAQIEWVEQHPYPAQFDVFLKMNSGMSRLGFKPQHYVQAWERLNNLANVAKITHMMHFSDADGDRFGQQGIDYQITAFEEIVKDLPGERSVSNSAAILRYQDQLKSDYVRSGIMLYGSSPDYPTHSIADWGLQPTMSLRSEIISVQHLEPNESVGYGSNFVAEQPMTIGIVACGYADGYQRISPTGTPVLVDSVRTRTVGRVSMDMLAVDLTGIESAKVGSEVVLWGQSSTGVVLPIDDVAVSSGTVGYELMCAVTARVQFINQV
Complex: PLP_B_7(3E5P) / Model_48(3E5P/B) = [3.6]	Download	389.72	34.10	MPRPITAVIHRQALQNNLAVVRKAMPNSKVFAVVKANAYGHGIERVYEAFKAADGFALLDLEEAKRIRALGWTGPILLLEGVFSPQDLFDCVQYQLSFTIHSEAQIEWVEQHPYPAQFDVFLKMNSGMSRLGFKPQHYVQAWERLNNLANVAKITHMMHFSDADGDRFGQQGIDYQITAFEEIVKDLPGERSVSNSAAILRYQDQLKSDYVRSGIMLYGSSPDYPTHSIADWGLQPTMSLRSEIISVQHLEPNESVGYGSNFVAEQPMTIGIVACGYADGYQRISPTGTPVLVDSVRTRTVGRVSMDMLAVDLTGIESAKVGSEVVLWGQSSTGVVLPIDDVAVSSGTVGYELMCAVTARVQFINQV
Consensus [pKd Mean = 5.65]	-	863 (s=473)	34 (s=0)	MPRPITAVIHRQALQNNLAVVRKAMPNSKVFAVVKANAYGHGIERVYEAFKAADGFALLDLEEAKRIRALGWTGPILLLEGVFSPQDLFDCVQYQLSFTIHSEAQIEWVEQHPYPAQFDVFLKMNSGMSRLGFKPQHYVQAWERLNNLANVAKITHMMHFSDADGDRFGQQGIDYQITAFEEIVKDLPGERSVSNSAAILRYQDQLKSDYVRSGIMLYGSSPDYPTHSIADWGLQPTMSLRSEIISVQHLEPNESVGYGSNFVAEQPMTIGIVACGYADGYQRISPTGTPVLVDSVRTRTVGRVSMDMLAVDLTGIESAKVGSEVVLWGQSSTGVVLPIDDVAVSSGTVGYELMCAVTARVQFINQV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	33	CG1	22	2	3[N], 6[O], 12[C], 1[P],
VAL	33	CG2	24	2	2[N], 6[O], 14[C], 2[P],
VAL	33	O	1	2	1[C],
VAL	33	CA	2	2	2[C],
VAL	33	CB	18	2	11[C], 2[N], 5[O],
LYS	35	CA	1	2	1[O],
LYS	35	CG	5	2	1[N], 2[O], 2[C],
LYS	35	N	1	2	1[O],
LYS	35	NZ	24	2	2[N], 8[O], 13[C], 1[P],
LYS	35	CB	2	2	1[O], 1[C],
LYS	35	CD	16	2	11[C], 4[O], 1[N],
LYS	35	CE	27	2	16[C], 8[O], 2[N], 1[P],
TYR	39	CG	2	2	2[O],
TYR	39	CZ	21	2	2[P], 10[C], 8[O], 1[N],
TYR	39	CD1	3	2	1[C], 2[O],
TYR	39	CE2	17	2	2[P], 6[C], 9[O],
TYR	39	CE1	10	2	1[P], 5[C], 3[O], 1[N],
TYR	39	CD2	3	2	1[C], 2[O],
LEU	59	CD1	3	2	3[O],
LEU	59	CB	1	2	1[O],
LEU	79	CG	13	2	2[O], 2[N], 9[C],
LEU	79	CB	10	2	2[O], 2[N], 6[C],
LEU	79	C	2	2	2[C],
LEU	79	CA	2	2	2[C],
LEU	79	CD1	21	2	3[O], 3[N], 15[C],
LEU	79	O	3	2	1[O], 2[C],
LEU	79	CD2	12	2	2[O], 2[N], 8[C],
LYS	123	CE	2	2	2[C],
LYS	123	NZ	2	2	2[C],
LYS	123	CD	1	2	1[C],
MET	128	CE	1	2	1[O],
ARG	130	CD	1	2	1[O],
ARG	130	NE	6	2	3[C], 3[O],
ARG	130	CZ	15	2	1[P], 1[N], 5[O], 8[C],
MET	157	SD	1	2	1[C],
HIS	159	ND1	21	2	14[C], 3[N], 4[O],
HIS	159	CG	16	2	12[C], 2[N], 2[O],
HIS	159	NE2	28	2	2[P], 6[O], 3[N], 17[C],
HIS	159	CD2	20	2	14[C], 3[N], 3[O],
HIS	159	CA	2	2	2[C],
HIS	159	CB	8	2	1[O], 2[N], 5[C],
HIS	159	CE1	29	2	2[P], 7[O], 3[N], 17[C],
SER	194	O	4	2	2[C], 2[N],
SER	194	C	2	2	2[C],
ASN	195	C	11	2	2[P], 3[C], 6[O],
ASN	195	OD1	11	2	3[C], 6[O], 2[P],
ASN	195	CB	24	2	2[P], 12[C], 2[N], 8[O],
ASN	195	N	7	2	4[C], 3[O],
ASN	195	CG	15	2	1[N], 6[O], 6[C], 2[P],
ASN	195	CA	16	2	6[C], 6[O], 2[N], 2[P],
ASN	195	ND2	12	2	4[C], 6[O], 2[P],
ASN	195	O	2	2	2[O],
SER	196	CA	10	2	2[P], 7[O], 1[C],
SER	196	O	1	2	1[O],
SER	196	N	14	2	4[C], 8[O], 2[P],
SER	196	C	6	2	2[P], 4[O],
SER	196	OG	12	2	2[P], 8[O], 2[C],
SER	196	CB	11	2	2[P], 1[C], 8[O],
ALA	197	CB	2	2	2[O],
ALA	197	N	6	2	2[P], 4[O],
ARG	212	NE	15	2	13[C], 2[N],
ARG	212	CA	6	2	4[C], 2[N],
ARG	212	N	1	2	1[C],
ARG	212	CD	11	2	2[N], 9[C],
ARG	212	CB	12	2	1[O], 2[N], 9[C],
ARG	212	C	12	2	6[C], 2[N], 4[O],
ARG	212	CZ	10	2	2[N], 8[C],
ARG	212	O	16	2	2[P], 5[O], 2[N], 7[C],
ARG	212	CG	8	2	2[N], 6[C],
SER	213	C	11	2	2[P], 3[C], 6[O],
SER	213	O	5	2	2[C], 3[O],
SER	213	CA	4	2	1[C], 3[O],
SER	213	CB	1	2	1[O],
SER	213	N	4	2	2[O], 2[C],
GLY	214	C	12	2	2[P], 2[C], 8[O],
GLY	214	N	16	2	8[O], 6[C], 2[P],
GLY	214	O	6	2	2[P], 4[O],
GLY	214	CA	16	2	6[C], 8[O], 2[P],
ILE	215	CD1	2	2	2[O],
ILE	215	N	12	2	2[P], 2[C], 8[O],
ILE	215	C	5	2	4[O], 1[P],
ILE	215	CG1	6	2	5[O], 1[P],
ILE	215	CB	9	2	7[O], 2[P],
ILE	215	CA	9	2	2[P], 7[O],
ILE	215	CG2	9	2	7[O], 2[P],
MET	216	CG	1	2	1[O],
MET	216	CA	2	2	2[O],
MET	216	CB	2	2	2[O],
MET	216	N	7	2	2[P], 5[O],
PRO	222	CA	1	2	1[O],
PRO	222	CG	2	2	2[O],
PRO	222	CB	4	2	3[O], 1[P],
TYR	351	CB	1	2	1[C],
TYR	351	CD2	12	2	3[C], 5[O], 1[N], 3[P],
TYR	351	CE2	18	2	5[C], 9[O], 1[N], 3[P],
TYR	351	CG	6	2	2[C], 4[O],
TYR	351	CZ	12	2	2[C], 8[O], 2[P],
TYR	351	CD1	2	2	1[O], 1[C],
TYR	351	CE1	7	2	2[P], 4[O], 1[C],
Total = 99


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