Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: CIT_B_13(2V9N) / Model_45(2V9N/B) = [4.4]	Download	789.45	-2.78	MAILKKIDILQAPYVKEMIETTSNLYRLGWDERNGGNISYLLKEEEITPFLDPEKVIRRISMIFDASRLAGCYFIVTGSGRYFKNVASEPAENLGIVRVAEDGKTLELLWGLENECLPTSELPSHFMSHIARLEVDPDNRIVMHCHASHLLAMSFTHELDERSFSRTLWQMCTECLVVFPEGISIIPWMVPGTNEIGEATAEKMKETRLVLWPQHGIYGSGKDMDEVFGLIETAEKAAEVYTYVKAQGPILQTITDENLWHLADAFGVTPKAGYLEEVHTKAGV
Complex: TLA_C_10(2UYV) / Model_48(2UYV/C) = [4.1]	Download	449.76	-8.82	MAILKKIDILQAPYVKEMIETTSNLYRLGWDERNGGNISYLLKEEEITPFLDPEKVIRRISMIFDASRLAGCYFIVTGSGRYFKNVASEPAENLGIVRVAEDGKTLELLWGLENECLPTSELPSHFMSHIARLEVDPDNRIVMHCHASHLLAMSFTHELDERSFSRTLWQMCTECLVVFPEGISIIPWMVPGTNEIGEATAEKMKETRLVLWPQHGIYGSGKDMDEVFGLIETAEKAAEVYTYVKAQGPILQTITDENLWHLADAFGVTPKAGYLEEVHTKAGV
Complex: 13P_A_4(2V2A) / Model_9(2V2A/A) = [3.7]	Download	398.47	-11.76	MAILKKIDILQAPYVKEMIETTSNLYRLGWDERNGGNISYLLKEEEITPFLDPEKVIRRISMIFDASRLAGCYFIVTGSGRYFKNVASEPAENLGIVRVAEDGKTLELLWGLENECLPTSELPSHFMSHIARLEVDPDNRIVMHCHASHLLAMSFTHELDERSFSRTLWQMCTECLVVFPEGISIIPWMVPGTNEIGEATAEKMKETRLVLWPQHGIYGSGKDMDEVFGLIETAEKAAEVYTYVKAQGPILQTITDENLWHLADAFGVTPKAGYLEEVHTKAGV
Consensus [pKd Mean = 4.07]	-	545 (s=173)	-7 (s=3)	MAILKKIDILQAPYVKEMIETTSNLYRLGWDERNGGNISYLLKEEEITPFLDPEKVIRRISMIFDASRLAGCYFIVTGSGRYFKNVASEPAENLGIVRVAEDGKTLELLWGLENECLPTSELPSHFMSHIARLEVDPDNRIVMHCHASHLLAMSFTHELDERSFSRTLWQMCTECLVVFPEGISIIPWMVPGTNEIGEATAEKMKETRLVLWPQHGIYGSGKDMDEVFGLIETAEKAAEVYTYVKAQGPILQTITDENLWHLADAFGVTPKAGYLEEVHTKAGV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	31	CG	3	3	3[O],
ASP	31	OD2	10	3	6[O], 4[C],
GLU	32	OE1	10	3	5[C], 5[O],
GLU	32	CD	4	3	4[O],
GLU	32	OE2	2	3	2[O],
ARG	33	CD	2	3	1[O], 1[C],
ARG	33	CZ	4	3	2[O], 2[C],
ARG	33	NE	4	3	2[C], 2[O],
ARG	33	CG	2	3	2[O],
ASN	34	ND2	25	3	14[O], 1[P], 10[C],
ASN	34	OD1	31	3	1[P], 17[O], 13[C],
ASN	34	CG	31	3	13[C], 1[P], 17[O],
ASN	37	OD1	29	3	11[C], 1[P], 17[O],
ASN	37	CG	29	3	1[P], 17[O], 11[C],
ASN	37	ND2	31	3	1[P], 17[O], 13[C],
THR	77	OG1	12	3	3[C], 8[O], 1[P],
THR	77	CG2	2	3	2[O],
SER	79	OG	15	3	1[P], 8[O], 6[C],
ARG	81	CG	4	3	1[P], 3[O],
ARG	81	CD	1	3	1[O],
PHE	83	CD1	7	3	6[O], 1[C],
PHE	83	CZ	8	3	2[C], 6[O],
PHE	83	CE1	13	3	1[P], 9[O], 3[C],
THR	119	CG2	13	3	1[P], 8[O], 4[C],
THR	119	OG1	28	3	11[C], 1[P], 16[O],
SER	120	OG	28	3	12[C], 1[P], 15[O],
GLU	121	OE1	33	3	13[C], 1[P], 19[O],
GLU	121	CG	33	3	13[C], 19[O], 1[P],
GLU	121	CD	33	3	13[C], 19[O], 1[P],
GLU	121	OE2	29	3	1[P], 15[O], 13[C],
SER	124	OG	3	3	3[O],
HIS	125	ND1	1	3	1[O],
HIS	125	NE2	10	3	8[O], 2[C],
HIS	125	CE1	5	3	3[O], 2[C],
HIS	125	CG	2	3	2[O],
HIS	125	CD2	6	3	2[C], 4[O],
HIS	144	ND1	21	3	11[O], 10[C],
HIS	144	CG	25	3	11[C], 14[O],
HIS	144	CE1	26	3	13[C], 13[O],
HIS	144	NE2	30	3	16[O], 1[P], 13[C],
HIS	144	CD2	31	3	13[C], 17[O], 1[P],
HIS	146	NE2	29	3	13[C], 1[P], 15[O],
HIS	146	ND1	25	3	11[C], 14[O],
HIS	146	CG	22	3	11[C], 11[O],
HIS	146	CE1	26	3	14[O], 12[C],
HIS	146	CD2	25	3	12[C], 13[O],
TRP	188	CZ2	3	3	1[C], 2[O],
TRP	188	NE1	1	3	1[O],
TRP	188	CE2	1	3	1[O],
VAL	190	CG1	1	3	1[O],
PRO	191	CD	12	3	7[O], 5[C],
PRO	191	CG	20	3	10[C], 10[O],
ILE	196	CD1	6	3	1[C], 5[O],
ILE	196	CG2	4	3	3[O], 1[C],
TRP	212	CG	3	3	3[O],
TRP	212	CE3	21	3	10[O], 11[C],
TRP	212	CE2	5	3	1[C], 4[O],
TRP	212	CZ3	26	3	13[C], 13[O],
TRP	212	CZ2	7	3	4[O], 3[C],
TRP	212	CD2	9	3	6[O], 3[C],
HIS	215	CE1	27	3	14[O], 13[C],
HIS	215	NE2	27	3	13[C], 14[O],
HIS	215	ND1	22	3	10[O], 12[C],
HIS	215	CG	20	3	10[O], 10[C],
HIS	215	CD2	25	3	13[O], 12[C],
TYR	218	CD1	2	3	2[O],
TYR	218	CZ	9	3	5[O], 4[C],
TYR	218	CD2	2	3	2[O],
TYR	218	CE2	8	3	5[O], 3[C],
TYR	218	CE1	3	3	1[C], 2[O],
Total = 70


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