Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: ATP_B_5(4WC0) / Model_22(4WC0/B) = [5.5]	Download	1257.84	-13.78	MQVYLVGGAVRDYLLGHSYQEKDYVVVGATPEHMLAQGFQPVGKDFPVFLHPETKEEYALARTERKSGQGYHGFQFFTDTTVSLEDDLIRRDLTINAIAMDQDGKIYDPYGGQNDLENKILRHVSEAFAEDPLRVLRVARFAARYFPYGFQIAPETLQLMQTMADSGELDALTPERVWKETSRALMENHADIYFQTLRDCGALKHLFPEIDALFGVPQRPEYHPEVDCGIHTLMSLQQACKSNYSLDVRFAVLVHDLGKALTPAKELPRHIMHEERGIKPVTQLCERLRVPTQTKQLALSVCKEHLKCHQIMSLKPGTLWRLLQRLDVLRRPERVEAFVQACECDAKGRLGLEDRPYPQAQYMREAMQIVRSIKVQDLPENIKGAEIGEMLIQYRIEALAEFKNQHQSLSHS
Complex: APC_F_6(1VFG) / Model_23(1VFG/B) = [5.1]	Download	1333.31	-16.72	MQVYLVGGAVRDYLLGHSYQEKDYVVVGATPEHMLAQGFQPVGKDFPVFLHPETKEEYALARTERKSGQGYHGFQFFTDTTVSLEDDLIRRDLTINAIAMDQDGKIYDPYGGQNDLENKILRHVSEAFAEDPLRVLRVARFAARYFPYGFQIAPETLQLMQTMADSGELDALTPERVWKETSRALMENHADIYFQTLRDCGALKHLFPEIDALFGVPQRPEYHPEVDCGIHTLMSLQQACKSNYSLDVRFAVLVHDLGKALTPAKELPRHIMHEERGIKPVTQLCERLRVPTQTKQLALSVCKEHLKCHQIMSLKPGTLWRLLQRLDVLRRPERVEAFVQACECDAKGRLGLEDRPYPQAQYMREAMQIVRSIKVQDLPENIKGAEIGEMLIQYRIEALAEFKNQHQSLSHS
Complex: CTP_A_3(4WC1) / Model_7(4WC1/A) = [3.8]	Download	1266.32	-12.88	MQVYLVGGAVRDYLLGHSYQEKDYVVVGATPEHMLAQGFQPVGKDFPVFLHPETKEEYALARTERKSGQGYHGFQFFTDTTVSLEDDLIRRDLTINAIAMDQDGKIYDPYGGQNDLENKILRHVSEAFAEDPLRVLRVARFAARYFPYGFQIAPETLQLMQTMADSGELDALTPERVWKETSRALMENHADIYFQTLRDCGALKHLFPEIDALFGVPQRPEYHPEVDCGIHTLMSLQQACKSNYSLDVRFAVLVHDLGKALTPAKELPRHIMHEERGIKPVTQLCERLRVPTQTKQLALSVCKEHLKCHQIMSLKPGTLWRLLQRLDVLRRPERVEAFVQACECDAKGRLGLEDRPYPQAQYMREAMQIVRSIKVQDLPENIKGAEIGEMLIQYRIEALAEFKNQHQSLSHS
Consensus [pKd Mean = 4.80]	-	1285 (s=33)	-14 (s=1)	MQVYLVGGAVRDYLLGHSYQEKDYVVVGATPEHMLAQGFQPVGKDFPVFLHPETKEEYALARTERKSGQGYHGFQFFTDTTVSLEDDLIRRDLTINAIAMDQDGKIYDPYGGQNDLENKILRHVSEAFAEDPLRVLRVARFAARYFPYGFQIAPETLQLMQTMADSGELDALTPERVWKETSRALMENHADIYFQTLRDCGALKHLFPEIDALFGVPQRPEYHPEVDCGIHTLMSLQQACKSNYSLDVRFAVLVHDLGKALTPAKELPRHIMHEERGIKPVTQLCERLRVPTQTKQLALSVCKEHLKCHQIMSLKPGTLWRLLQRLDVLRRPERVEAFVQACECDAKGRLGLEDRPYPQAQYMREAMQIVRSIKVQDLPENIKGAEIGEMLIQYRIEALAEFKNQHQSLSHS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	6	CG2	13	3	7[O], 6[C],
VAL	6	CG1	17	3	10[C], 7[O],
ARG	11	CD	25	3	6[P], 17[O], 2[C],
ARG	11	CG	14	3	11[O], 3[P],
ARG	11	NE	32	3	4[C], 22[O], 6[P],
ARG	11	CZ	51	3	9[P], 31[O], 11[C],
ASP	12	CG	22	3	6[P], 16[O],
ASP	12	OD1	22	3	16[O], 6[P],
ASP	12	OD2	31	3	1[C], 6[P], 24[O],
TYR	19	CD1	12	3	3[P], 9[O],
TYR	19	CZ	23	3	15[O], 7[P], 1[C],
TYR	19	CE2	15	3	1[C], 12[O], 2[P],
TYR	19	CD2	9	3	1[P], 8[O],
TYR	19	CE1	22	3	1[C], 16[O], 5[P],
TYR	19	CG	8	3	1[P], 7[O],
GLU	21	CG	8	3	8[O],
GLU	21	CD	12	3	2[P], 10[O],
GLU	21	OE2	12	3	2[P], 10[O],
GLU	21	OE1	27	3	19[O], 6[P], 2[C],
ASP	23	OD1	23	3	13[O], 3[P], 7[C],
ASP	23	CG	36	3	20[O], 4[P], 12[C],
ASP	23	OD2	51	3	27[O], 2[N], 7[P], 15[C],
VAL	25	CG2	1	3	1[O],
GLU	57	OE2	4	3	2[C], 2[O],
GLU	57	OE1	8	3	3[C], 5[O],
GLU	57	CD	2	3	1[O], 1[C],
GLU	64	OE1	5	3	3[N], 2[C],
GLU	64	CG	7	3	3[N], 4[C],
GLU	64	OE2	2	3	1[N], 1[C],
GLU	64	CD	4	3	2[C], 2[N],
ASP	87	OD1	2	3	2[O],
LEU	88	CG	2	3	2[O],
LEU	88	CD1	1	3	1[O],
LEU	88	CD2	4	3	3[O], 1[C],
ARG	90	CD	7	3	3[C], 1[O], 3[N],
ARG	90	NE	7	3	4[C], 3[N],
ARG	90	CG	11	3	4[N], 2[O], 5[C],
ARG	90	CZ	16	3	3[O], 5[N], 8[C],
ARG	91	CZ	42	3	24[C], 12[O], 6[N],
ARG	91	CD	50	3	13[O], 10[N], 27[C],
ARG	91	NE	44	3	7[N], 12[O], 25[C],
ARG	91	CG	46	3	25[C], 11[O], 10[N],
ASP	92	CG	73	3	30[C], 6[P], 13[N], 24[O],
ASP	92	OD2	81	3	30[C], 7[P], 13[N], 31[O],
ASP	92	OD1	73	3	30[C], 6[P], 13[N], 24[O],
LEU	93	CD2	2	3	2[O],
LEU	93	CG	11	3	4[C], 4[O], 3[N],
LEU	93	CD1	5	3	1[C], 4[O],
ILE	95	CG1	5	3	5[O],
ILE	95	CD1	2	3	2[O],
ASN	96	ND2	79	3	9[P], 34[O], 9[N], 27[C],
ASN	96	CG	68	3	7[N], 28[O], 9[P], 24[C],
ASN	96	OD1	57	3	18[C], 28[O], 3[N], 8[P],
ILE	98	CD1	3	3	1[C], 2[O],
ILE	98	CG1	1	3	1[O],
VAL	124	CG2	3	3	2[O], 1[C],
GLU	130	OE1	5	3	2[C], 2[N], 1[O],
ASP	131	OD1	22	3	10[N], 1[O], 11[C],
ASP	131	CG	27	3	12[N], 1[O], 14[C],
ASP	131	OD2	33	3	16[C], 13[N], 4[O],
PRO	132	CD	1	3	1[N],
LEU	133	CG	14	3	7[C], 7[N],
LEU	133	CD1	4	3	3[N], 1[C],
LEU	133	CD2	17	3	8[C], 8[N], 1[O],
ARG	134	NE	35	3	13[N], 3[O], 19[C],
ARG	134	CZ	34	3	13[N], 3[O], 18[C],
ARG	134	CD	31	3	16[C], 2[O], 13[N],
ARG	134	CG	31	3	16[C], 13[N], 2[O],
ARG	137	NE	85	3	30[C], 8[P], 13[N], 34[O],
ARG	137	CG	46	3	13[N], 12[O], 5[P], 16[C],
ARG	137	CZ	90	3	30[C], 38[O], 13[N], 9[P],
ARG	137	CD	70	3	7[P], 22[O], 13[N], 28[C],
ARG	140	NE	22	3	15[O], 6[P], 1[C],
ARG	140	CD	12	3	9[O], 3[P],
ARG	140	CG	9	3	2[P], 7[O],
ARG	140	CZ	36	3	2[C], 9[P], 25[O],
PHE	141	CE2	74	3	22[C], 37[O], 6[N], 9[P],
PHE	141	CE1	60	3	16[C], 33[O], 2[N], 9[P],
PHE	141	CD2	30	3	19[O], 7[P], 4[C],
PHE	141	CG	25	3	16[O], 6[P], 3[C],
PHE	141	CD1	36	3	4[C], 9[P], 1[N], 22[O],
PHE	141	CZ	79	3	24[C], 9[P], 8[N], 38[O],
ARG	144	CG	6	3	4[O], 2[P],
ARG	144	NE	19	3	14[O], 5[P],
ARG	144	CZ	26	3	6[P], 19[O], 1[C],
ARG	144	CD	13	3	3[P], 10[O],
TYR	148	CZ	16	3	12[O], 4[P],
TYR	148	CE2	6	3	6[O],
TYR	148	CE1	14	3	4[P], 10[O],
TYR	148	CD1	3	3	3[O],
LEU	172	CD2	1	3	1[N],
ARG	176	CZ	23	3	9[N], 14[C],
ARG	176	NE	12	3	5[C], 7[N],
ARG	176	CG	2	3	2[N],
ARG	176	CD	5	3	3[N], 2[C],
LYS	179	CE	4	3	1[C], 3[O],
LYS	179	CD	1	3	1[O],
LYS	179	NZ	4	3	2[O], 1[P], 1[C],
GLU	180	CG	1	3	1[N],
GLU	180	OE2	5	3	5[O],
GLU	180	OE1	21	3	6[C], 3[P], 4[N], 8[O],
GLU	180	CD	5	3	2[O], 3[N],
ARG	183	CD	28	3	1[C], 7[P], 20[O],
ARG	183	CZ	45	3	9[P], 22[O], 5[N], 9[C],
ARG	183	CG	17	3	4[P], 12[O], 1[C],
ARG	183	NE	33	3	4[C], 3[N], 20[O], 6[P],
GLU	187	CD	9	3	7[O], 2[P],
GLU	187	OE1	6	3	2[P], 4[O],
GLU	187	OE2	12	3	9[O], 3[P],
GLU	187	CG	2	3	2[O],
Total = 110


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