Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: C2R_I_9(2NSL) / Model_66(2NSL/A) = [6.1]	Download	858.79	19.53	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG
Complex: NIA_A_2(2NSH) / Model_68(2NSH/A) = [5.7]	Download	830.61	15.11	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG
Complex: AIR_A_3(5CLJ) / Model_38(5CLJ/A) = [4.4]	Download	1169.59	19.20	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG
Complex: CIT_M_13(2FWP) / Model_41(2FWP/B) = [4.0]	Download	378.51	13.86	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG
Complex: EDO_B_10(4Z7J) / Model_34(4Z7J/B) = [3.5]	Download	622.03	21.33	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG
Consensus [pKd Mean = 4.74]	-	771 (s=263)	17 (s=2)	MNVEKLGGKTMTAKISVIMGSTSDWETMKEACQILDEFGVSYEKKVVSAHRTPDLMFEYAQNARKKGIKIIIAGAGGAAHLPGMVASKTTLPVIGVPVQSRTLNGLDSLLSIVQMPGGVPVATTAIGKAGAINAGLLAIQMLSMYDLELEAKLAERRSMLAKTVIESSDQLG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	19	SD	1	6	1[O],
MET	19	CG	14	6	9[O], 5[C],
SER	21	OG	86	6	4[P], 37[O], 8[N], 37[C],
THR	22	OG1	9	6	1[P], 8[O],
THR	22	CG2	5	6	5[O],
SER	23	OG	66	6	3[N], 26[C], 4[P], 33[O],
ASP	24	OD1	83	6	4[P], 33[O], 9[N], 37[C],
ASP	24	CG	81	6	37[C], 9[N], 31[O], 4[P],
ASP	24	OD2	90	6	10[N], 38[C], 4[P], 38[O],
THR	27	OG1	4	6	4[O],
MET	28	CG	3	6	3[O],
VAL	46	CG1	18	6	9[O], 3[N], 6[C],
VAL	47	CG1	3	6	3[O],
SER	48	OG	68	6	30[O], 10[N], 28[C],
HIS	50	NE2	23	6	10[C], 6[N], 7[O],
HIS	50	CG	44	6	14[O], 20[C], 10[N],
HIS	50	CE1	30	6	11[O], 5[N], 14[C],
HIS	50	ND1	44	6	9[N], 20[C], 15[O],
HIS	50	CD2	39	6	17[C], 10[N], 12[O],
ARG	51	NE	80	6	36[C], 9[N], 31[O], 4[P],
ARG	51	CD	71	6	29[O], 4[P], 30[C], 8[N],
ARG	51	CG	58	6	8[N], 21[C], 4[P], 25[O],
ARG	51	CZ	87	6	4[P], 36[O], 10[N], 37[C],
THR	52	OG1	8	6	5[O], 3[N],
THR	52	CG2	2	6	1[O], 1[N],
PRO	53	CD	2	6	2[O],
MET	56	CG	3	6	3[O],
MET	56	SD	6	6	4[O], 1[N], 1[C],
MET	56	CE	4	6	4[O],
HIS	80	NE2	19	6	6[O], 4[N], 9[C],
HIS	80	CG	27	6	8[O], 8[N], 11[C],
HIS	80	CD2	21	6	10[C], 4[N], 7[O],
HIS	80	ND1	26	6	11[C], 7[N], 8[O],
HIS	80	CE1	21	6	8[O], 4[N], 9[C],
LEU	81	CD1	28	6	7[N], 13[C], 8[O],
LEU	81	CD2	53	6	26[C], 10[N], 17[O],
LEU	81	CG	42	6	10[N], 16[C], 16[O],
PRO	82	CG	12	6	6[O], 3[N], 3[C],
PRO	82	CD	23	6	9[C], 4[N], 10[O],
MET	84	CG	7	6	5[O], 1[N], 1[C],
VAL	98	CG2	37	6	3[N], 21[C], 13[O],
VAL	98	CG1	41	6	24[C], 17[O],
SER	100	OG	4	6	1[C], 3[O],
SER	108	OG	31	6	11[O], 17[C], 3[N],
SER	111	OG	4	6	2[O], 2[N],
ILE	112	CG1	5	6	2[N], 3[O],
ILE	112	CD1	6	6	2[N], 2[C], 2[O],
Total = 47


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