Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 5SP_A_4(3OVR) / Model_9(3OVR/A) = [4.4]	Download	332.66	32.04	MSKPYLIAPSILSADFARLGEDVDKVLAAGADVVHFDVMDNHYVPNLTFGAGVCKALKNYGITAPVDVHLMVSPVDRIIGDFLEAGADIITFHPEASHHIDRSLQLIKSGGAKAGLVFNPATPLHYLDHVLDKVDQILLMSVNPGFGGQKFIPMTLEKLREARKIIDASGRDIRLEVDGGVGPANIREIAEAGADMFVAGSAIFGQPDYKVMIDQMRAELAKVGSVDA
Complex: 5RP_A_4(3OVQ) / Model_8(3OVQ/A) = [4.1]	Download	351.90	32.69	MSKPYLIAPSILSADFARLGEDVDKVLAAGADVVHFDVMDNHYVPNLTFGAGVCKALKNYGITAPVDVHLMVSPVDRIIGDFLEAGADIITFHPEASHHIDRSLQLIKSGGAKAGLVFNPATPLHYLDHVLDKVDQILLMSVNPGFGGQKFIPMTLEKLREARKIIDASGRDIRLEVDGGVGPANIREIAEAGADMFVAGSAIFGQPDYKVMIDQMRAELAKVGSVDA
Consensus [pKd Mean = 4.25]	-	342 (s=9)	32 (s=0)	MSKPYLIAPSILSADFARLGEDVDKVLAAGADVVHFDVMDNHYVPNLTFGAGVCKALKNYGITAPVDVHLMVSPVDRIIGDFLEAGADIITFHPEASHHIDRSLQLIKSGGAKAGLVFNPATPLHYLDHVLDKVDQILLMSVNPGFGGQKFIPMTLEKLREARKIIDASGRDIRLEVDGGVGPANIREIAEAGADMFVAGSAIFGQPDYKVMIDQMRAELAKVGSVDA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	10	OG	28	2	16[O], 10[C], 2[P],
ILE	11	CD1	1	2	1[O],
LEU	12	CG	26	2	2[P], 10[C], 14[O],
LEU	12	CD1	20	2	10[O], 10[C],
LEU	12	CD2	28	2	16[O], 10[C], 2[P],
SER	13	OG	15	2	2[P], 3[C], 10[O],
HIS	35	ND1	12	2	5[O], 7[C],
HIS	35	CE1	17	2	10[C], 7[O],
HIS	35	NE2	20	2	10[O], 10[C],
HIS	35	CG	13	2	6[O], 7[C],
HIS	35	CD2	20	2	10[O], 10[C],
ASP	37	OD2	27	2	2[P], 10[C], 15[O],
ASP	37	OD1	20	2	10[C], 10[O],
ASP	37	CG	20	2	10[O], 10[C],
MET	39	CE	18	2	8[O], 10[C],
MET	39	CG	9	2	5[C], 4[O],
MET	39	SD	12	2	7[C], 5[O],
VAL	44	CG2	5	2	3[O], 2[C],
VAL	44	CG1	6	2	4[O], 2[C],
ASN	46	ND2	4	2	2[C], 2[O],
THR	48	CG2	3	2	2[O], 1[C],
ASP	67	OD2	1	2	1[O],
HIS	69	NE2	14	2	6[O], 8[C],
HIS	69	CE1	18	2	8[O], 10[C],
HIS	69	ND1	18	2	8[O], 10[C],
HIS	69	CD2	12	2	6[O], 6[C],
HIS	69	CG	15	2	8[C], 7[O],
MET	71	CG	12	2	6[C], 6[O],
MET	71	SD	16	2	8[O], 8[C],
MET	71	CE	17	2	9[C], 8[O],
HIS	93	CD2	4	2	4[O],
HIS	93	CE1	4	2	4[O],
HIS	93	NE2	8	2	4[C], 4[O],
VAL	117	CG1	2	2	2[O],
ASN	119	OD1	2	2	2[O],
LEU	138	CD2	8	2	4[O], 4[C],
LEU	138	CD1	6	2	4[O], 2[C],
LEU	138	CG	4	2	4[O],
MET	140	SD	17	2	10[C], 7[O],
MET	140	CE	22	2	12[O], 10[C],
MET	140	CG	9	2	4[O], 5[C],
VAL	142	CG2	28	2	2[P], 10[C], 16[O],
VAL	142	CG1	23	2	11[O], 10[C], 2[P],
ASN	143	OD1	3	2	1[C], 2[O],
ASN	143	CG	2	2	2[O],
PRO	144	CD	8	2	4[C], 4[O],
PRO	144	CG	8	2	4[O], 4[C],
PHE	146	CD1	4	2	2[O], 2[C],
PHE	146	CG	5	2	3[O], 2[C],
PHE	146	CD2	4	2	2[C], 2[O],
PHE	146	CE2	2	2	2[O],
GLN	149	NE2	7	2	2[C], 5[O],
GLN	149	CG	16	2	2[P], 5[C], 9[O],
GLN	149	CD	12	2	7[C], 5[O],
GLN	149	OE1	20	2	2[P], 9[C], 9[O],
PHE	151	CD1	2	2	2[O],
GLU	176	CD	1	2	1[O],
GLU	176	OE1	2	2	2[O],
ASP	178	OD2	26	2	14[O], 10[C], 2[P],
ASP	178	CG	27	2	2[P], 10[C], 15[O],
ASP	178	OD1	28	2	16[O], 10[C], 2[P],
VAL	181	CG1	2	2	2[O],
VAL	181	CG2	11	2	2[P], 3[C], 6[O],
VAL	198	CG1	26	2	14[O], 10[C], 2[P],
VAL	198	CG2	16	2	8[C], 8[O],
SER	201	OG	16	2	10[O], 4[C], 2[P],
ILE	203	CG1	2	2	2[O],
ILE	203	CD1	2	2	2[O],
PHE	204	CE2	8	2	1[P], 3[C], 4[O],
PHE	204	CZ	4	2	1[C], 3[O],
PHE	204	CD2	5	2	1[P], 1[C], 3[O],
PHE	204	CG	4	2	3[O], 1[P],
MET	216	CE	2	2	2[O],
Total = 73


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