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: GTP_A_6(3DT2) / Model_38(3DT2/A) = [10.6]	Download	979.06	18.51	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF
Complex: GCP_A_5(1KHB) / Model_100(1KHB/A) = [9.8]	Download	1110.48	15.03	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF
Complex: PEP_A_4(1KHF) / Model_13(1KHF/A) = [3.9]	Download	512.08	10.47	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF
Complex: FMT_B_11(2RK8) / Model_43(2RK8/B) = [3.6]	Download	179.55	-1.70	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF
Complex: 1PE_A_7(2FAF) / Model_77(2FAF/A) = [3.5]	Download	1016.09	-0.05	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF
Consensus [pKd Mean = 6.28]	-	759 (s=356)	8 (s=8)	MTTVNAPEFVRHPKLIAWVEEIANLTKPAKIEWCDGSEEEYQRLIDLMIANGTMQKLNQEKHPGSYLANSDPSDVARVEDRTYICSQNKEDAGATNNWEDPAVMREKLNGLFEGSMKGRTMYVVPFSMGPLGSHIAHIGIELTDSPYVAVSMRKMARMGKAVYDVLGTDGEFVPCVHTVGAPLAEGQKDVAWPCNPEKYIVHYPETREIWSFGSGYGGNALLGKKCLALRIASVMGREQGWLAEHMLILGVTNPQGEKHYIAAAFPSACGKTNFAMLIPPAGYEGWKIETVGDDIAWIKPGEDGRLYAINPEAGFFGVAPGTNTKTNPNCMATLHKDVIYTNVAVTDDGQVWWEGLSKEVPANLTNWKGQPHVNGEKAAHPNARFTVAAGQCPSIDADWENPAGVPISAFIFGGRRADTVPLVSEAFDWVDGVYKAATMGSETTAAAVGQQGIVRRDPFAMLPFAGYNMADYFDHWLNLGAKVSEKAEASGNKLPKIFNVNWFRRDAEGNFVWPGFGQNMRVLEWIIDRCEGRANAVETPIGFVPTYEDLNWEGTEFTKEQFDLITNQDKDQWVTEIESHTELFNKLGERLPKALKERQAALLEAVKTGF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	74	OD1	1	7	1[O],
VAL	75	CG2	3	7	1[C], 2[O],
ARG	77	NE	43	7	3[P], 17[C], 1[S], 22[O],
ARG	77	CD	39	7	17[C], 19[O], 1[S], 2[P],
ARG	77	CZ	42	7	3[P], 1[S], 21[O], 17[C],
ARG	77	CG	38	7	18[O], 1[S], 17[C], 2[P],
VAL	78	CG2	3	7	1[O], 2[C],
VAL	78	CG1	2	7	2[C],
GLU	79	OE2	4	7	4[C],
GLU	79	CG	5	7	5[C],
GLU	79	OE1	6	7	6[C],
GLU	79	CD	5	7	5[C],
ASP	80	OD1	1	7	1[C],
ASP	80	CG	1	7	1[C],
ASP	80	OD2	1	7	1[C],
THR	82	OG1	2	7	2[C],
MET	155	CE	3	7	3[O],
LYS	198	NZ	3	7	1[C], 2[O],
LYS	198	CE	1	7	1[O],
SER	214	OG	3	7	3[O],
TYR	216	CG	19	7	10[C], 8[O], 1[S],
TYR	216	CD1	14	7	6[O], 8[C],
TYR	216	CZ	21	7	10[C], 10[O], 1[S],
TYR	216	CD2	25	7	1[S], 11[O], 12[C], 1[P],
TYR	216	CE2	26	7	1[P], 12[C], 12[O], 1[S],
TYR	216	CE1	14	7	8[C], 6[O],
ASN	219	CG	20	7	11[C], 1[S], 8[O],
ASN	219	OD1	21	7	8[O], 1[S], 12[C],
ASN	219	ND2	17	7	8[O], 9[C],
LEU	221	CD1	11	7	5[C], 5[O], 1[S],
LEU	221	CG	5	7	4[O], 1[C],
LYS	224	CE	39	7	11[C], 1[S], 23[O], 4[P],
LYS	224	NZ	29	7	7[C], 17[O], 1[S], 4[P],
LYS	224	CG	23	7	9[C], 1[S], 12[O], 1[P],
LYS	224	CD	30	7	16[O], 1[S], 11[C], 2[P],
LYS	225	CD	34	7	3[P], 10[C], 1[S], 20[O],
LYS	225	NZ	38	7	5[P], 10[C], 22[O], 1[S],
LYS	225	CE	42	7	12[C], 25[O], 1[S], 4[P],
LYS	225	CG	34	7	2[P], 1[S], 19[O], 12[C],
LEU	229	CD1	6	7	1[P], 4[O], 1[C],
ARG	230	CZ	1	7	1[O],
HIS	245	ND1	24	7	5[P], 16[O], 3[C],
HIS	245	CD2	29	7	6[P], 3[C], 20[O],
HIS	245	CE1	34	7	6[P], 5[C], 1[S], 22[O],
HIS	245	NE2	35	7	6[P], 5[C], 23[O], 1[S],
HIS	245	CG	18	7	4[P], 1[C], 13[O],
LEU	247	CG	3	7	3[O],
LEU	247	CD2	8	7	2[P], 6[O],
PHE	265	CG	10	7	8[O], 2[P],
PHE	265	CD1	9	7	1[N], 5[O], 1[C], 2[P],
PHE	265	CD2	12	7	1[N], 7[O], 2[C], 2[P],
PHE	265	CE2	9	7	1[P], 1[N], 5[O], 2[C],
PHE	265	CE1	10	7	1[P], 2[C], 6[O], 1[N],
PHE	265	CZ	2	7	2[O],
PRO	266	CG	2	7	2[O],
PRO	266	CD	2	7	2[O],
SER	267	OG	28	7	19[O], 3[C], 6[P],
CYS	269	SG	27	7	11[O], 12[C], 4[P],
LYS	271	NZ	34	7	7[P], 23[O], 4[C],
LYS	271	CD	28	7	7[P], 19[O], 2[C],
LYS	271	CG	28	7	1[C], 21[O], 6[P],
LYS	271	CE	28	7	19[O], 2[C], 7[P],
THR	272	CG2	23	7	2[C], 15[O], 6[P],
THR	272	OG1	30	7	20[O], 4[C], 6[P],
ASN	273	ND2	54	7	4[P], 21[O], 21[C], 8[N],
ASN	273	CG	52	7	20[O], 20[C], 8[N], 4[P],
ASN	273	OD1	48	7	2[P], 18[O], 20[C], 8[N],
PHE	274	CD1	4	7	2[N], 2[O],
PHE	274	CG	2	7	2[N],
MET	276	CE	2	7	2[O],
MET	276	CG	1	7	1[O],
LEU	277	CD1	4	7	2[O], 2[N],
LEU	277	CG	2	7	1[O], 1[N],
LEU	277	CD2	5	7	1[N], 3[C], 1[O],
ASP	293	CG	18	7	4[P], 1[C], 13[O],
ASP	293	OD1	12	7	1[C], 7[O], 4[P],
ASP	293	OD2	26	7	2[C], 18[O], 6[P],
ASP	294	OD2	33	7	5[P], 1[S], 20[O], 7[C],
ASP	294	OD1	37	7	24[O], 1[S], 6[C], 6[P],
ASP	294	CG	33	7	6[P], 5[C], 21[O], 1[S],
ILE	295	CG1	3	7	2[O], 1[C],
ILE	295	CD1	6	7	4[O], 1[C], 1[P],
GLU	312	CD	4	7	3[O], 1[C],
GLU	312	OE2	4	7	1[C], 3[O],
GLU	312	OE1	5	7	4[O], 1[C],
PHE	316	CZ	28	7	1[P], 1[S], 14[O], 12[C],
PHE	316	CD1	21	7	1[S], 9[O], 11[C],
PHE	316	CG	34	7	11[C], 19[O], 1[S], 3[P],
PHE	316	CE2	38	7	13[C], 21[O], 1[S], 3[P],
PHE	316	CE1	20	7	1[S], 9[O], 10[C],
PHE	316	CD2	41	7	4[P], 1[S], 24[O], 12[C],
VAL	318	CG2	69	7	8[P], 23[C], 37[O], 1[S],
VAL	318	CG1	40	7	6[P], 1[N], 11[C], 22[O],
PRO	320	CG	4	7	2[O], 2[C],
PRO	320	CD	10	7	5[O], 5[C],
THR	322	OG1	21	7	2[P], 10[O], 9[C],
THR	322	CG2	3	7	1[C], 2[O],
ASN	323	OD1	2	7	2[O],
ASN	323	ND2	1	7	1[O],
ASN	323	CG	2	7	2[O],
THR	326	OG1	22	7	5[N], 12[C], 5[O],
THR	326	CG2	31	7	16[C], 5[O], 10[N],
ASN	327	OD1	2	7	2[O],
ASN	327	ND2	19	7	2[P], 2[N], 10[O], 5[C],
ASN	327	CG	8	7	2[C], 5[O], 1[P],
CYS	330	SG	2	7	2[O],
LYS	377	NZ	1	7	1[O],
HIS	380	CE1	5	7	4[C], 1[O],
ASN	382	ND2	37	7	18[O], 1[S], 16[C], 2[P],
ASN	382	CG	38	7	16[C], 1[S], 18[O], 3[P],
ASN	382	OD1	46	7	17[C], 24[O], 1[S], 4[P],
ARG	384	CG	31	7	1[P], 1[S], 17[O], 12[C],
ARG	384	NE	50	7	5[P], 15[C], 1[S], 29[O],
ARG	384	CD	45	7	4[P], 1[S], 26[O], 14[C],
ARG	384	CZ	56	7	7[P], 16[C], 1[S], 32[O],
PHE	385	CE1	1	7	1[O],
PHE	385	CE2	4	7	3[O], 1[P],
PHE	385	CD2	2	7	2[O],
PHE	385	CZ	7	7	1[P], 6[O],
ARG	415	NE	38	7	10[N], 9[O], 18[C], 1[P],
ARG	415	CZ	41	7	1[P], 10[N], 20[C], 10[O],
ARG	415	CD	14	7	8[C], 2[O], 4[N],
ARG	415	CG	17	7	2[O], 9[C], 6[N],
LEU	422	CD1	1	7	1[O],
THR	444	CG2	6	7	2[C], 4[O],
THR	444	OG1	4	7	1[P], 1[C], 2[O],
PRO	463	CD	2	7	2[O],
PRO	463	CG	11	7	2[P], 4[C], 5[O],
PHE	464	CG	9	7	6[O], 2[C], 1[P],
PHE	464	CZ	34	7	13[C], 1[S], 17[O], 3[P],
PHE	464	CD1	14	7	2[P], 3[C], 8[O], 1[S],
PHE	464	CE1	29	7	1[S], 15[O], 11[C], 2[P],
PHE	464	CD2	14	7	4[C], 8[O], 2[P],
PHE	464	CE2	24	7	3[P], 14[O], 1[S], 6[C],
TRP	502	CZ3	5	7	1[N], 2[O], 2[C],
TRP	502	CD2	21	7	10[C], 2[O], 9[N],
TRP	502	CE2	17	7	5[N], 10[C], 2[O],
TRP	502	NE1	23	7	4[O], 10[C], 9[N],
TRP	502	CD1	27	7	10[N], 12[C], 5[O],
TRP	502	CE3	11	7	5[C], 2[O], 4[N],
TRP	502	CZ2	10	7	2[O], 4[C], 4[N],
TRP	502	CG	23	7	2[O], 11[C], 10[N],
PHE	503	CZ	46	7	14[O], 20[C], 10[N], 2[P],
PHE	503	CE1	37	7	19[C], 8[O], 10[N],
PHE	503	CG	26	7	4[O], 12[C], 10[N],
PHE	503	CD1	28	7	4[O], 14[C], 10[N],
PHE	503	CE2	36	7	10[N], 18[C], 8[O],
PHE	503	CD2	29	7	10[N], 5[O], 14[C],
ARG	505	NE	1	7	1[N],
PHE	511	CD2	12	7	6[N], 6[C],
PHE	511	CG	12	7	6[N], 6[C],
PHE	511	CE1	20	7	8[N], 2[O], 10[C],
PHE	511	CZ	20	7	2[O], 10[C], 8[N],
PHE	511	CE2	15	7	6[N], 1[O], 8[C],
PHE	511	CD1	16	7	8[C], 2[O], 6[N],
TRP	513	CE2	2	7	2[O],
TRP	513	CD1	12	7	6[C], 2[O], 4[N],
TRP	513	CD2	2	7	2[O],
TRP	513	CG	7	7	2[C], 2[O], 3[N],
TRP	513	NE1	6	7	2[O], 2[C], 2[N],
PHE	516	CG	31	7	15[C], 6[O], 10[N],
PHE	516	CE2	40	7	10[O], 19[C], 10[N], 1[P],
PHE	516	CD1	35	7	10[N], 9[O], 16[C],
PHE	516	CZ	41	7	11[O], 20[C], 10[N],
PHE	516	CD2	35	7	16[C], 9[O], 10[N],
PHE	516	CE1	40	7	1[P], 10[N], 19[C], 10[O],
GLN	518	OE1	3	7	1[C], 1[O], 1[N],
ASN	519	ND2	22	7	10[N], 2[O], 10[C],
ASN	519	OD1	14	7	7[C], 2[O], 5[N],
ASN	519	CG	16	7	4[N], 10[C], 2[O],
Total = 170


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