Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: GDP_A_20(2GJ8) / Model_9(2GJ8/A) = [7.7]	Download	898.40	15.71	MHKGWSGHFFCAQNEKGSEKMAEITLEFDTIAAISTPPGEGAISIVRLSGDQAVQLADKVYQSGNKRLSEVPSHTIHYGHIVDPKSNQLVDEVMVSVMRAPKTFTREDVVEINCHGGIVVVNQILQLLLREGARLAEPGEFTKRAFLNGRVDLSQAEAVMDLIRAKTDKAMGLALNQLDGNLSALIRSLRQEILETLAQVEVNIDYPEYDDVEELTTKLLLEKAQMIQQRIQALLATSKQGKVLREGLSTAIIGRPNVGKSSLLNHLLREEKAIVTDIAGTTRDVIEEYVNVRGVPLKLIDTAGIRETEDVVERIGVERSRKALAEADLILLVLNQSEPLTAEDEQLLEATSGLKRIILLNKTDLPAQLEQEKLKKLIENEPVFSISVAKNDGLDRLESAISDLFFSGETGERDATYVSNTRHIALLEKASLSLEEVIAGIDSGMPVDLVQIDMTRCWDYLGEVVGDSVQDELITQLFSQFCLGK
Consensus [pKd Mean = 7.70]	-	898 (s=0)	15 (s=0)	MHKGWSGHFFCAQNEKGSEKMAEITLEFDTIAAISTPPGEGAISIVRLSGDQAVQLADKVYQSGNKRLSEVPSHTIHYGHIVDPKSNQLVDEVMVSVMRAPKTFTREDVVEINCHGGIVVVNQILQLLLREGARLAEPGEFTKRAFLNGRVDLSQAEAVMDLIRAKTDKAMGLALNQLDGNLSALIRSLRQEILETLAQVEVNIDYPEYDDVEELTTKLLLEKAQMIQQRIQALLATSKQGKVLREGLSTAIIGRPNVGKSSLLNHLLREEKAIVTDIAGTTRDVIEEYVNVRGVPLKLIDTAGIRETEDVVERIGVERSRKALAEADLILLVLNQSEPLTAEDEQLLEATSGLKRIILLNKTDLPAQLEQEKLKKLIENEPVFSISVAKNDGLDRLESAISDLFFSGETGERDATYVSNTRHIALLEKASLSLEEVIAGIDSGMPVDLVQIDMTRCWDYLGEVVGDSVQDELITQLFSQFCLGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	252	CG2	3	1	2[O], 1[P],
PRO	256	CD	3	1	1[P], 2[O],
PRO	256	CG	3	1	2[O], 1[P],
ASN	257	CG	18	1	2[P], 9[O], 1[N], 6[C],
ASN	257	ND2	14	1	5[C], 2[P], 7[O],
ASN	257	OD1	19	1	1[N], 10[O], 2[P], 6[C],
VAL	258	CG1	5	1	1[P], 4[O],
VAL	258	CG2	12	1	1[N], 2[P], 7[O], 2[C],
LYS	260	CD	7	1	2[P], 5[O],
LYS	260	CE	8	1	2[P], 6[O],
LYS	260	NZ	10	1	1[C], 7[O], 2[P],
LYS	260	CG	9	1	2[P], 7[O],
SER	261	OG	10	1	7[O], 2[P], 1[C],
SER	262	OG	27	1	4[N], 11[O], 2[P], 10[C],
ASN	265	ND2	1	1	1[O],
ASN	265	CG	1	1	1[O],
ASN	265	OD1	3	1	2[O], 1[P],
ILE	274	CG2	1	1	1[O],
VAL	275	CG1	23	1	2[P], 10[O], 3[N], 8[C],
VAL	275	CG2	20	1	10[O], 2[P], 2[N], 6[C],
THR	276	OG1	10	1	5[O], 1[P], 4[C],
THR	276	CG2	6	1	3[O], 1[P], 2[C],
ASP	277	CG	8	1	5[C], 3[O],
ASP	277	OD2	5	1	2[O], 3[C],
ASP	277	OD1	4	1	1[O], 3[C],
THR	281	OG1	11	1	6[O], 2[P], 3[C],
THR	281	CG2	9	1	2[P], 6[O], 1[C],
THR	282	OG1	9	1	7[O], 2[P],
THR	282	CG2	4	1	1[P], 3[O],
ASP	301	OD1	8	1	6[O], 2[P],
ASP	301	CG	8	1	2[P], 6[O],
ASP	301	OD2	8	1	6[O], 2[P],
VAL	333	CG2	1	1	1[O],
VAL	333	CG1	7	1	1[P], 4[O], 1[N], 1[C],
ASN	335	CG	13	1	8[C], 1[O], 4[N],
ASN	335	OD1	13	1	5[N], 2[O], 6[C],
ASN	335	ND2	16	1	8[C], 4[N], 4[O],
SER	337	OG	6	1	3[C], 3[N],
ASN	361	ND2	23	1	9[C], 2[P], 7[O], 5[N],
ASN	361	CG	15	1	5[N], 4[O], 6[C],
ASN	361	OD1	12	1	6[C], 1[O], 5[N],
LYS	362	CD	21	1	5[N], 6[O], 10[C],
LYS	362	CG	19	1	10[C], 5[N], 4[O],
LYS	362	CE	25	1	5[N], 2[P], 8[O], 10[C],
LYS	362	NZ	27	1	10[C], 10[O], 2[P], 5[N],
THR	363	OG1	3	1	1[O], 1[N], 1[C],
THR	363	CG2	1	1	1[O],
ASP	364	OD2	12	1	5[N], 1[O], 6[C],
ASP	364	OD1	12	1	6[C], 5[N], 1[O],
ASP	364	CG	11	1	5[C], 1[O], 5[N],
LEU	365	CD1	13	1	2[O], 5[N], 6[C],
LEU	365	CG	11	1	5[C], 1[O], 5[N],
LEU	365	CD2	8	1	4[C], 1[O], 3[N],
PRO	366	CG	2	1	2[N],
PRO	366	CD	5	1	1[O], 2[N], 2[C],
Total = 55


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