Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: NCN_K_11(2B7Q) / Model_91(2B7Q/B) = [4.7]	Download	805.86	-9.17	MILKIEDLVMSIISTDLTPFQIDDTLKAALREDVHSEDYSTNAIFDHHGQAKVSLFAKEAGVLAGLTVFQRVFTLFDAEVTFQNPHQFKDGDRLTSGDLVLEIIGSVRSLLTCERVALNFLQHLSGIASMTAAYVEALGDDCIKVFDTRKTTPNLRLFEKYAVRVGGGYNHRFNLSDAIMLKDNHIAAVGSVQKAIAQARAYAPFVKMVEVEVESLAAAEEAAAAGADIIMLDNMSLEQIEQAITLIAGRSRIECSGNIDMTTISRFRGLAIDYVSSGSLTHSAKSLDFSMKGLTYLDV
Complex: PHT_O_15(2B7P) / Model_94(2B7P/B) = [3.7]	Download	515.86	-4.53	MILKIEDLVMSIISTDLTPFQIDDTLKAALREDVHSEDYSTNAIFDHHGQAKVSLFAKEAGVLAGLTVFQRVFTLFDAEVTFQNPHQFKDGDRLTSGDLVLEIIGSVRSLLTCERVALNFLQHLSGIASMTAAYVEALGDDCIKVFDTRKTTPNLRLFEKYAVRVGGGYNHRFNLSDAIMLKDNHIAAVGSVQKAIAQARAYAPFVKMVEVEVESLAAAEEAAAAGADIIMLDNMSLEQIEQAITLIAGRSRIECSGNIDMTTISRFRGLAIDYVSSGSLTHSAKSLDFSMKGLTYLDV
Complex: NTM_M_13(2B7N) / Model_19(2B7N/A) = [3.5]	Download	468.80	-4.53	MILKIEDLVMSIISTDLTPFQIDDTLKAALREDVHSEDYSTNAIFDHHGQAKVSLFAKEAGVLAGLTVFQRVFTLFDAEVTFQNPHQFKDGDRLTSGDLVLEIIGSVRSLLTCERVALNFLQHLSGIASMTAAYVEALGDDCIKVFDTRKTTPNLRLFEKYAVRVGGGYNHRFNLSDAIMLKDNHIAAVGSVQKAIAQARAYAPFVKMVEVEVESLAAAEEAAAAGADIIMLDNMSLEQIEQAITLIAGRSRIECSGNIDMTTISRFRGLAIDYVSSGSLTHSAKSLDFSMKGLTYLDV
Consensus [pKd Mean = 3.97]	-	596 (s=149)	-6 (s=2)	MILKIEDLVMSIISTDLTPFQIDDTLKAALREDVHSEDYSTNAIFDHHGQAKVSLFAKEAGVLAGLTVFQRVFTLFDAEVTFQNPHQFKDGDRLTSGDLVLEIIGSVRSLLTCERVALNFLQHLSGIASMTAAYVEALGDDCIKVFDTRKTTPNLRLFEKYAVRVGGGYNHRFNLSDAIMLKDNHIAAVGSVQKAIAQARAYAPFVKMVEVEVESLAAAEEAAAAGADIIMLDNMSLEQIEQAITLIAGRSRIECSGNIDMTTISRFRGLAIDYVSSGSLTHSAKSLDFSMKGLTYLDV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	146	CD1	1	3	1[C],
PHE	146	CG	5	3	5[C],
ASP	147	CG	5	3	1[O], 4[C],
ASP	147	OD1	15	3	12[C], 3[O],
THR	148	CG2	46	3	17[O], 2[N], 1[P], 26[C],
THR	148	OG1	44	3	15[O], 2[N], 1[P], 26[C],
ARG	149	CD	32	3	10[O], 2[N], 20[C],
ARG	149	CZ	27	3	2[N], 10[O], 15[C],
ARG	149	CG	33	3	10[O], 2[N], 21[C],
ARG	149	NE	28	3	17[C], 10[O], 1[N],
LYS	150	CE	33	3	19[C], 1[P], 11[O], 2[N],
LYS	150	NZ	28	3	11[O], 2[N], 1[P], 14[C],
LYS	150	CG	44	3	26[C], 1[P], 2[N], 15[O],
LYS	150	CD	35	3	20[C], 1[P], 12[O], 2[N],
ARG	156	NE	5	3	1[C], 4[O],
ARG	156	CZ	11	3	3[C], 8[O],
ARG	156	CD	3	3	3[O],
LYS	160	CE	10	3	7[C], 3[O],
LYS	160	CD	1	3	1[O],
LYS	160	NZ	21	3	15[C], 6[O],
HIS	171	ND1	29	3	21[C], 2[N], 6[O],
HIS	171	CD2	30	3	21[C], 7[O], 2[N],
HIS	171	NE2	29	3	2[N], 6[O], 21[C],
HIS	171	CE1	29	3	21[C], 2[N], 6[O],
HIS	171	CG	30	3	7[O], 2[N], 21[C],
ARG	172	CD	24	3	17[C], 7[O],
ARG	172	CZ	32	3	2[N], 10[O], 20[C],
ARG	172	NE	33	3	10[O], 2[N], 21[C],
ARG	172	CG	28	3	8[O], 1[N], 19[C],
ASN	174	OD1	1	3	1[O],
LEU	175	CD2	7	3	2[C], 5[O],
LEU	175	CD1	9	3	6[O], 3[C],
LEU	175	CG	8	3	2[C], 6[O],
MET	180	CG	35	3	2[N], 10[O], 23[C],
MET	180	CE	35	3	23[C], 10[O], 2[N],
MET	180	SD	38	3	12[O], 2[N], 24[C],
LYS	182	CG	11	3	5[C], 6[O],
LYS	182	CE	34	3	21[C], 2[N], 11[O],
LYS	182	CD	25	3	10[O], 2[N], 13[C],
LYS	182	NZ	35	3	22[C], 2[N], 11[O],
ASP	183	CG	1	3	1[O],
ASP	183	OD2	1	3	1[O],
ASP	183	OD1	2	3	1[O], 1[C],
HIS	185	NE2	4	3	4[O],
GLU	210	OE2	24	3	5[O], 1[N], 18[C],
GLU	210	CD	22	3	18[C], 4[O],
GLU	210	CG	6	3	6[C],
GLU	210	OE1	23	3	19[C], 2[O], 2[N],
GLU	212	OE2	39	3	25[C], 12[O], 2[N],
GLU	212	CG	35	3	25[C], 2[N], 8[O],
GLU	212	CD	38	3	26[C], 10[O], 2[N],
GLU	212	OE1	38	3	25[C], 2[N], 11[O],
GLU	214	OE2	1	3	1[O],
MET	231	CE	41	3	13[O], 2[N], 26[C],
MET	231	SD	36	3	8[O], 2[N], 26[C],
MET	231	CG	25	3	2[N], 3[O], 20[C],
ASP	233	OD1	16	3	10[C], 2[N], 4[O],
ASP	233	CG	14	3	9[C], 2[N], 3[O],
ASP	233	OD2	14	3	3[O], 2[N], 9[C],
ASN	234	OD1	10	3	1[P], 4[C], 5[O],
ASN	234	CG	6	3	4[C], 2[O],
ASN	234	ND2	6	3	2[O], 4[C],
GLU	254	CG	11	3	10[C], 1[N],
GLU	254	OE1	28	3	23[C], 2[N], 3[O],
GLU	254	CD	24	3	2[N], 2[O], 20[C],
GLU	254	OE2	28	3	2[N], 4[O], 22[C],
SER	256	OG	33	3	7[O], 2[N], 23[C], 1[P],
ASN	258	OD1	8	3	1[P], 2[C], 5[O],
ASN	258	ND2	9	3	5[O], 3[C], 1[P],
ASN	258	CG	9	3	1[P], 3[C], 5[O],
ILE	259	CG1	7	3	1[P], 1[C], 5[O],
ILE	259	CG2	1	3	1[O],
ILE	259	CD1	5	3	1[P], 1[C], 3[O],
VAL	275	CG1	1	3	1[O],
SER	276	OG	35	3	6[O], 2[N], 26[C], 1[P],
SER	277	OG	6	3	4[O], 1[C], 1[P],
SER	279	OG	5	3	4[O], 1[P],
LEU	280	CD1	1	3	1[O],
LEU	280	CG	1	3	1[O],
THR	281	OG1	1	3	1[O],
HIS	282	NE2	8	3	5[O], 2[C], 1[P],
HIS	282	CG	5	3	1[P], 4[O],
HIS	282	CE1	8	3	1[P], 2[C], 5[O],
HIS	282	CD2	5	3	1[P], 4[O],
HIS	282	ND1	8	3	1[P], 2[C], 5[O],
SER	283	OG	3	3	2[O], 1[P],
Total = 86


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