Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: GLR_A_4(3PWI) / Model_8(3PWI/A) = [4.5]	Download	189.74	-8.79	MATSTPIVKSIRAIPVAGHDSMLLNLSGAHGPYFTRNILIIEDNSGNIGVGEIPGGEKILATLNDAKALVEGQPIGEYKNLLKKIQQTFADRDSGGRGNQTFDLRTTIHVVTAYESALLDLLGKHLNVNVASLLGEGQQRSEVEVLGYLFFIGDRKQTSLDYATSTQQHEWYKVRHEKALTPEAVQRLAEASYDRYGFKDFKLKGGVLQGEQEAEAVTAIARRFPDARVTLDPNGAWFLDEAIALGKHLKGVLAYAEDPCGAEQGYSSREIMAEFKRATGLPTATNMVATDWREMSHSIQLQAVDIPLADPHFWTLEGSVRVSQLCKMYNLTWGSHSNNHFDISLAMFTHVAAAAVGNVTAIDTHWIWQEGTDQLTKVPLEIKDGKIQVPTAPGLGVELDWDRINQAHELYKLKGLGARNDADAMQFLIPNWTFNNKKPCLVR
Complex: GKR_A_5(1JCT) / Model_9(1JCT/A) = [4.0]	Download	289.39	0.25	MATSTPIVKSIRAIPVAGHDSMLLNLSGAHGPYFTRNILIIEDNSGNIGVGEIPGGEKILATLNDAKALVEGQPIGEYKNLLKKIQQTFADRDSGGRGNQTFDLRTTIHVVTAYESALLDLLGKHLNVNVASLLGEGQQRSEVEVLGYLFFIGDRKQTSLDYATSTQQHEWYKVRHEKALTPEAVQRLAEASYDRYGFKDFKLKGGVLQGEQEAEAVTAIARRFPDARVTLDPNGAWFLDEAIALGKHLKGVLAYAEDPCGAEQGYSSREIMAEFKRATGLPTATNMVATDWREMSHSIQLQAVDIPLADPHFWTLEGSVRVSQLCKMYNLTWGSHSNNHFDISLAMFTHVAAAAVGNVTAIDTHWIWQEGTDQLTKVPLEIKDGKIQVPTAPGLGVELDWDRINQAHELYKLKGLGARNDADAMQFLIPNWTFNNKKPCLVR
Consensus [pKd Mean = 4.25]	-	239 (s=49)	-4 (s=4)	MATSTPIVKSIRAIPVAGHDSMLLNLSGAHGPYFTRNILIIEDNSGNIGVGEIPGGEKILATLNDAKALVEGQPIGEYKNLLKKIQQTFADRDSGGRGNQTFDLRTTIHVVTAYESALLDLLGKHLNVNVASLLGEGQQRSEVEVLGYLFFIGDRKQTSLDYATSTQQHEWYKVRHEKALTPEAVQRLAEASYDRYGFKDFKLKGGVLQGEQEAEAVTAIARRFPDARVTLDPNGAWFLDEAIALGKHLKGVLAYAEDPCGAEQGYSSREIMAEFKRATGLPTATNMVATDWREMSHSIQLQAVDIPLADPHFWTLEGSVRVSQLCKMYNLTWGSHSNNHFDISLAMFTHVAAAAVGNVTAIDTHWIWQEGTDQLTKVPLEIKDGKIQVPTAPGLGVELDWDRINQAHELYKLKGLGARNDADAMQFLIPNWTFNNKKPCLVR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	23	CB	3	2	3[O],
LEU	23	C	1	2	1[O],
LEU	23	O	2	2	2[O],
LEU	23	CD1	2	2	2[O],
LEU	24	O	2	2	2[O],
LEU	24	C	2	2	2[O],
ASN	25	OD1	11	2	6[O], 5[C],
ASN	25	ND2	13	2	6[C], 7[O],
ASN	25	C	3	2	3[O],
ASN	25	CG	14	2	6[C], 8[O],
ASN	25	CB	12	2	7[O], 5[C],
ASN	25	CA	6	2	4[O], 2[C],
ASN	25	N	2	2	2[O],
LEU	26	N	2	2	2[O],
HIS	30	ND1	6	2	2[C], 4[O],
HIS	30	NE2	14	2	6[C], 8[O],
HIS	30	CD2	7	2	3[C], 4[O],
HIS	30	CE1	13	2	6[C], 7[O],
HIS	30	CG	6	2	4[O], 2[C],
THR	101	CB	21	2	12[C], 9[O],
THR	101	N	7	2	5[O], 2[C],
THR	101	CA	15	2	8[C], 7[O],
THR	101	O	21	2	11[O], 10[C],
THR	101	CG2	15	2	9[O], 6[C],
THR	101	OG1	22	2	11[O], 11[C],
THR	101	C	17	2	7[O], 10[C],
PHE	102	CD2	5	2	3[O], 2[C],
PHE	102	N	11	2	6[O], 5[C],
PHE	102	CD1	2	2	2[O],
PHE	102	CB	7	2	4[C], 3[O],
PHE	102	CA	7	2	3[O], 4[C],
PHE	102	O	1	2	1[O],
PHE	102	CG	5	2	3[O], 2[C],
PHE	102	CE2	2	2	2[O],
PHE	102	C	3	2	3[O],
ASP	103	N	1	2	1[O],
TYR	148	CZ	19	2	8[O], 11[C],
TYR	148	CD1	1	2	1[O],
TYR	148	CD2	2	2	2[O],
TYR	148	CE2	17	2	11[C], 6[O],
TYR	148	CG	1	2	1[O],
TYR	148	CE1	6	2	2[C], 4[O],
PHE	150	CE1	13	2	6[C], 7[O],
PHE	150	CZ	14	2	6[C], 8[O],
PHE	150	CG	2	2	2[O],
PHE	150	CD2	1	2	1[O],
PHE	150	CE2	8	2	4[C], 4[O],
PHE	150	CD1	9	2	5[O], 4[C],
LYS	202	CD	3	2	3[O],
LYS	202	NZ	10	2	6[O], 4[C],
LYS	202	CE	8	2	3[C], 5[O],
LYS	204	CG	9	2	5[O], 4[C],
LYS	204	CB	7	2	4[O], 3[C],
LYS	204	CD	22	2	12[C], 10[O],
LYS	204	NZ	27	2	15[O], 12[C],
LYS	204	CE	25	2	12[C], 13[O],
ASP	232	OD1	15	2	7[C], 8[O],
ASP	232	CB	6	2	2[C], 4[O],
ASP	232	OD2	6	2	4[O], 2[C],
ASP	232	CG	8	2	5[O], 3[C],
ASN	234	CG	14	2	6[O], 8[C],
ASN	234	OD1	16	2	8[O], 8[C],
ASN	234	CA	2	2	2[O],
ASN	234	CB	4	2	4[O],
ASN	234	ND2	21	2	11[O], 10[C],
GLU	257	OE2	10	2	4[C], 6[O],
GLU	257	CD	6	2	2[C], 4[O],
GLU	257	CG	4	2	1[C], 3[O],
GLU	257	CB	1	2	1[O],
GLU	257	OE1	4	2	2[O], 2[C],
ASP	258	OD2	4	2	1[C], 3[O],
ASN	286	CB	8	2	4[O], 4[C],
ASN	286	ND2	14	2	7[C], 7[O],
ASN	286	CA	3	2	3[O],
ASN	286	CG	13	2	6[C], 7[O],
ASN	286	N	2	2	2[O],
ASN	286	OD1	13	2	6[C], 7[O],
ASN	286	O	2	2	2[O],
ASN	286	C	2	2	2[O],
MET	287	SD	2	2	2[O],
MET	287	CG	2	2	2[O],
LEU	308	CD1	2	2	2[O],
HIS	336	CA	6	2	4[O], 2[C],
HIS	336	CD2	8	2	4[C], 4[O],
HIS	336	ND1	13	2	6[C], 7[O],
HIS	336	NE2	9	2	5[C], 4[O],
HIS	336	CG	9	2	4[O], 5[C],
HIS	336	CB	9	2	4[C], 5[O],
HIS	336	C	4	2	3[O], 1[C],
HIS	336	CE1	9	2	5[O], 4[C],
SER	337	CA	4	2	2[C], 2[O],
SER	337	O	23	2	12[C], 11[O],
SER	337	CB	2	2	2[O],
SER	337	OG	1	2	1[O],
SER	337	N	8	2	4[O], 4[C],
SER	337	C	12	2	5[O], 7[C],
ASN	338	OD1	18	2	8[O], 10[C],
ASN	338	C	2	2	2[O],
ASN	338	CB	7	2	5[O], 2[C],
ASN	338	N	7	2	3[C], 4[O],
ASN	338	ND2	8	2	3[O], 5[C],
ASN	338	CA	11	2	7[O], 4[C],
ASN	338	CG	14	2	7[C], 7[O],
ASN	339	N	2	2	2[O],
ASN	339	CG	2	2	2[O],
ASN	339	OD1	5	2	3[O], 2[C],
ASP	363	CG	2	2	2[O],
ASP	363	OD2	7	2	3[C], 4[O],
HIS	365	ND1	6	2	2[C], 4[O],
HIS	365	CG	3	2	3[O],
HIS	365	CE1	18	2	10[C], 8[O],
HIS	365	CD2	10	2	4[C], 6[O],
HIS	365	NE2	19	2	9[O], 10[C],
ARG	419	NE	8	2	2[C], 6[O],
ARG	419	CD	2	2	2[O],
ARG	419	CZ	14	2	8[O], 6[C],
ASP	421	OD2	6	2	4[O], 2[C],
ASP	421	CG	1	2	1[O],
Total = 118


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