Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: PEP_B_8(3UJF) / Model_75(3UJF/B) = [5.1]	Download	192.06	-8.72	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK
Complex: 0V5_B_9(3UJS) / Model_71(3UJS/B) = [5.0]	Download	232.54	-8.72	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK
Complex: 6BM_A_4(5IDZ) / Model_58(5IDZ/A) = [4.8]	Download	400.08	-7.95	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK
Complex: 4NG_A_3(4ZCW) / Model_68(4ZCW/A) = [4.6]	Download	239.64	-9.47	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK
Complex: XSP_A_5(3UJS) / Model_72(3UJS/A) = [4.5]	Download	162.24	-6.00	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK
Consensus [pKd Mean = 4.80]	-	245 (s=82)	-8 (s=1)	MSIITDVYAREILDSRGNPTIEVEVYTESGAFGRGMVPSGASTGEYEAVELRDGDKARYGGKGVTKAVDNVNNIIAEAIIGYDVRDQMAIDKAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEVPLYHYLGGFNTKVLPTPMMNIINGGSHADNSIDFQEFMIMPVGAPTFKEALRMGAEVFHALASILKARGLATSVGDEGGFAPNLGSNEEGFEVIIEAIEKAGYVPGKDVVLAMDAASSEFYDKEKGVYVLADSGEGEKTTDEMIKFYEELVSKYPIISIEDGLDENDWDGFKKLTDVLGDKVQLVGDDLFVTNTQKLSEGIEKGIANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTISDIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYKGLKSFYNLKNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	16	CD	5	9	5[O],
ARG	16	CZ	38	9	26[O], 9[P], 1[F], 2[C],
ARG	16	NE	15	9	13[O], 2[P],
PRO	38	CG	5	9	5[O],
SER	39	OG	13	9	13[O],
SER	42	OG	78	9	8[P], 45[O], 3[N], 21[C], 1[F],
THR	43	CG2	45	9	6[C], 1[F], 31[O], 7[P],
THR	43	OG1	25	9	18[O], 7[P],
GLU	47	OE2	68	9	14[C], 3[N], 8[P], 43[O],
GLU	47	CG	8	9	8[O],
GLU	47	CD	34	9	26[O], 8[P],
GLU	47	OE1	32	9	8[P], 24[O],
ASN	148	CG	12	9	10[C], 2[O],
ASN	148	ND2	17	9	1[F], 12[C], 2[N], 2[O],
ASN	148	OD1	24	9	1[N], 15[C], 8[O],
SER	154	OG	10	9	1[P], 7[O], 2[C],
HIS	155	CD2	26	9	17[O], 2[P], 6[C], 1[N],
HIS	155	CE1	45	9	10[C], 1[N], 26[O], 8[P],
HIS	155	NE2	33	9	7[C], 1[N], 4[P], 21[O],
HIS	155	CG	24	9	15[O], 2[P], 6[C], 1[N],
HIS	155	ND1	46	9	27[O], 7[P], 11[C], 1[N],
GLN	163	NE2	93	9	9[P], 52[O], 1[F], 27[C], 4[N],
GLN	163	CD	91	9	1[F], 27[C], 4[N], 50[O], 9[P],
GLN	163	OE1	91	9	9[P], 50[O], 1[F], 27[C], 4[N],
GLN	163	CG	85	9	45[O], 8[P], 4[N], 27[C], 1[F],
GLU	164	CG	65	9	1[F], 27[C], 4[N], 26[O], 7[P],
GLU	164	OE2	93	9	9[P], 52[O], 4[N], 27[C], 1[F],
GLU	164	CD	90	9	4[N], 27[C], 1[F], 9[P], 49[O],
GLU	164	OE1	69	9	4[N], 27[C], 1[F], 29[O], 8[P],
MET	166	CG	1	9	1[O],
MET	166	CE	18	9	5[C], 2[N], 11[O],
MET	166	SD	17	9	11[O], 4[C], 2[N],
ASP	204	OD2	10	9	1[F], 9[O],
ASP	204	CG	6	9	6[O],
GLU	205	OE2	92	9	51[O], 9[P], 4[N], 27[C], 1[F],
GLU	205	CD	91	9	50[O], 9[P], 4[N], 27[C], 1[F],
GLU	205	OE1	85	9	4[N], 27[C], 1[F], 9[P], 44[O],
GLU	205	CG	68	9	9[P], 27[O], 4[N], 27[C], 1[F],
ASP	242	CG	74	9	4[N], 27[C], 1[F], 8[P], 34[O],
ASP	242	OD2	82	9	1[F], 27[C], 4[N], 43[O], 7[P],
ASP	242	OD1	69	9	4[N], 27[C], 1[F], 35[O], 2[P],
GLU	247	CD	26	9	1[F], 3[P], 22[O],
GLU	247	OE1	9	9	8[O], 1[P],
GLU	247	CG	25	9	1[P], 21[O], 1[F], 2[C],
GLU	247	OE2	38	9	23[O], 8[P], 6[C], 1[F],
GLU	288	CG	38	9	4[N], 16[C], 18[O],
GLU	288	OE1	61	9	27[O], 2[P], 1[F], 27[C], 4[N],
GLU	288	CD	58	9	26[O], 4[N], 27[C], 1[F],
GLU	288	OE2	73	9	35[O], 6[P], 1[F], 27[C], 4[N],
ASP	289	OD1	17	9	17[O],
ASP	289	OD2	49	9	26[O], 1[F], 18[C], 4[N],
ASP	289	CG	29	9	17[O], 8[C], 4[N],
VAL	313	CG1	7	9	7[O],
ASP	315	OD1	88	9	47[O], 9[P], 1[F], 27[C], 4[N],
ASP	315	OD2	91	9	9[P], 50[O], 4[N], 27[C], 1[F],
ASP	315	CG	86	9	4[N], 27[C], 1[F], 45[O], 9[P],
ASP	316	OD2	69	9	8[P], 38[O], 1[F], 18[C], 4[N],
ASP	316	OD1	79	9	1[F], 18[C], 4[N], 47[O], 9[P],
ASP	316	CG	63	9	32[O], 8[P], 4[N], 18[C], 1[F],
LEU	338	CD1	43	9	20[O], 4[N], 19[C],
LEU	338	CD2	84	9	9[P], 43[O], 1[F], 27[C], 4[N],
LEU	338	CG	47	9	21[C], 4[N], 22[O],
LYS	340	CG	84	9	27[C], 4[N], 9[P], 44[O],
LYS	340	NZ	93	9	4[N], 27[C], 1[F], 9[P], 52[O],
LYS	340	CD	93	9	9[P], 52[O], 1[F], 27[C], 4[N],
LYS	340	CE	93	9	1[F], 27[C], 4[N], 9[P], 52[O],
ASN	342	CG	10	9	10[O],
ASN	342	OD1	28	9	19[O], 9[P],
ASN	342	ND2	10	9	10[O],
GLN	343	CD	51	9	5[P], 35[O], 8[C], 3[N],
GLN	343	OE1	39	9	28[O], 4[P], 7[C],
GLN	343	NE2	48	9	10[C], 4[N], 5[P], 29[O],
GLN	343	CG	21	9	18[O], 3[P],
SER	367	OG	85	9	44[O], 9[P], 4[N], 27[C], 1[F],
HIS	368	CD2	86	9	45[O], 9[P], 4[N], 27[C], 1[F],
HIS	368	ND1	62	9	4[N], 26[C], 25[O], 7[P],
HIS	368	CG	66	9	4[N], 27[C], 26[O], 9[P],
HIS	368	NE2	85	9	4[N], 27[C], 1[F], 44[O], 9[P],
HIS	368	CE1	70	9	4[N], 27[C], 1[F], 9[P], 29[O],
ARG	369	CD	93	9	9[P], 52[O], 4[N], 27[C], 1[F],
ARG	369	CG	86	9	9[P], 45[O], 1[F], 27[C], 4[N],
ARG	369	NE	93	9	52[O], 9[P], 1[F], 27[C], 4[N],
ARG	369	CZ	92	9	4[N], 27[C], 1[F], 51[O], 9[P],
SER	370	OG	90	9	4[N], 27[C], 1[F], 49[O], 9[P],
GLU	372	CG	12	9	3[C], 9[O],
GLU	372	OE2	13	9	3[C], 10[O],
GLU	372	CD	4	9	4[O],
LYS	391	NZ	84	9	43[O], 9[P], 1[F], 27[C], 4[N],
LYS	391	CE	81	9	4[N], 27[C], 1[F], 9[P], 40[O],
LYS	391	CD	57	9	4[N], 27[C], 26[O],
LYS	391	CG	40	9	13[O], 23[C], 4[N],
THR	392	OG1	1	9	1[O],
ARG	400	CZ	9	9	7[C], 2[O],
ARG	400	NE	2	9	2[O],
ARG	400	CD	1	9	1[O],
Total = 95


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