Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: CMU_A_2(1UOU) / Model_20(1UOU/A) = [5.6]	Download	519.61	11.25	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS
Complex: AZZ_A_11(4LHM) / Model_16(4LHM/A) = [5.0]	Download	1150.04	27.00	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS
Complex: IUR_A_3(2WK6) / Model_19(2WK6/A) = [3.9]	Download	248.75	27.75	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS
Complex: THM_B_20(4YEK) / Model_25(4YEK/B) = [3.8]	Download	846.06	19.61	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS
Complex: URI_B_6(4YYY) / Model_24(4YYY/B) = [3.4]	Download	707.92	19.39	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS
Consensus [pKd Mean = 4.34]	-	694 (s=303)	21 (s=6)	MRAVDLIQKKRDGQELTSSEIEWLVEGYVSGTVPDYQMSAFAMAVYFKGMTTREISDLTMNMVKTGQEFDLSAIDGVKVNKHSTGGVGDKVTLILVPLVASFGVPVAKMSGRGLGHTGGTIDKLESIKGYQVERSQEDFIRQVQDIGVSVIGQSDQLVKADKLLYALRDVTATVDTIPLIASSVMSKKIAAGADAILLDVTVGEGAFMKTVDEARELAQTMVDLGKVVGRKTVAVITDMSQPLGRAIGNRLEILEALEILQGQGRQDITHFICELAQIMLGLANVNKTVEEVRQHLENGQALAKFEEMVQAQGGDLEDLYRPVNVAHVVEIPAQETGVISALPAMDFGLYAMRLGAGRAVKSDALDYETGIVFEKKIGDSVQKGEIVAKVYTNEKIPPQLVTDFQKCVKISDEVKKIREIVEIIS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	62	CE	4	6	3[O], 1[N],
LYS	81	NZ	2	6	1[C], 1[N],
HIS	82	CG	41	6	10[O], 9[N], 22[C],
HIS	82	CD2	52	6	29[C], 10[N], 12[O], 1[I],
HIS	82	CE1	68	6	14[N], 14[O], 40[C],
HIS	82	ND1	50	6	27[C], 11[O], 12[N],
HIS	82	NE2	72	6	16[N], 14[O], 1[I], 41[C],
SER	83	OG	19	6	2[O], 5[N], 12[C],
THR	84	CG2	50	6	29[C], 13[N], 7[O], 1[I],
THR	84	OG1	36	6	21[C], 9[N], 5[O], 1[I],
ASP	89	OD2	2	6	1[N], 1[O],
ASP	89	CG	3	6	1[N], 2[C],
ASP	89	OD1	3	6	1[N], 2[C],
THR	92	OG1	3	6	1[N], 2[C],
LYS	108	NZ	9	6	3[O], 3[N], 3[C],
LYS	108	CE	6	6	1[C], 3[N], 2[O],
SER	110	OG	14	6	8[C], 3[N], 3[O],
ARG	112	CG	1	6	1[O],
LEU	114	CD2	62	6	37[C], 11[N], 13[O], 1[I],
LEU	114	CD1	62	6	36[C], 13[O], 1[I], 12[N],
LEU	114	CG	65	6	38[C], 14[O], 1[I], 12[N],
HIS	116	NE2	1	6	1[O],
HIS	116	CG	3	6	2[O], 1[C],
HIS	116	ND1	3	6	1[C], 2[O],
HIS	116	CE1	3	6	1[C], 2[O],
HIS	116	CD2	2	6	2[O],
THR	117	CG2	16	6	12[C], 2[N], 1[O], 1[I],
THR	117	OG1	35	6	24[C], 4[O], 1[I], 6[N],
THR	120	OG1	6	6	4[C], 2[N],
THR	120	CG2	2	6	1[C], 1[N],
ILE	121	CD1	1	6	1[O],
ASP	122	OD2	2	6	2[C],
LYS	123	CD	1	6	1[C],
LYS	123	NZ	4	6	3[C], 1[N],
LYS	123	CE	2	6	2[C],
GLN	153	CG	5	6	2[C], 3[O],
GLN	153	OE1	15	6	7[C], 1[N], 7[O],
GLN	153	NE2	28	6	8[O], 7[N], 13[C],
GLN	153	CD	15	6	7[C], 7[O], 1[N],
VAL	158	CG2	1	6	1[O],
ASP	161	CG	36	6	11[O], 10[N], 15[C],
ASP	161	OD1	43	6	20[C], 11[N], 12[O],
ASP	161	OD2	45	6	21[C], 12[O], 12[N],
LYS	162	CE	3	6	1[N], 1[O], 1[C],
LYS	162	CG	1	6	1[O],
LYS	162	CD	1	6	1[O],
LYS	162	NZ	3	6	1[C], 1[N], 1[O],
LEU	164	CD2	3	6	3[O],
LEU	164	CG	3	6	3[O],
TYR	165	CD1	72	6	41[C], 18[O], 13[N],
TYR	165	CD2	71	6	39[C], 1[I], 18[O], 13[N],
TYR	165	CZ	79	6	45[C], 1[I], 18[O], 15[N],
TYR	165	CG	66	6	13[N], 17[O], 36[C],
TYR	165	CE2	75	6	14[N], 1[I], 18[O], 42[C],
TYR	165	CE1	78	6	1[I], 18[O], 14[N], 45[C],
ARG	168	CZ	59	6	32[C], 13[O], 1[I], 13[N],
ARG	168	CD	29	6	6[N], 8[O], 1[I], 14[C],
ARG	168	NE	42	6	7[N], 1[I], 9[O], 25[C],
ARG	168	CG	13	6	1[N], 6[O], 6[C],
ASP	169	OD1	17	6	13[C], 1[N], 3[O],
ASP	169	OD2	11	6	4[O], 7[C],
ASP	169	CG	12	6	1[N], 2[O], 9[C],
VAL	174	CG2	34	6	22[C], 1[I], 7[O], 4[N],
VAL	174	CG1	52	6	8[O], 1[I], 13[N], 30[C],
ASP	175	OD1	4	6	2[N], 2[C],
ASP	175	CG	1	6	1[N],
LEU	179	CD1	6	6	6[O],
LEU	179	CG	6	6	6[O],
LEU	179	CD2	2	6	2[O],
ILE	180	CG1	63	6	16[N], 12[O], 1[I], 34[C],
ILE	180	CG2	72	6	1[I], 15[O], 16[N], 40[C],
ILE	180	CD1	55	6	16[N], 1[I], 8[O], 30[C],
SER	182	OG	10	6	3[N], 4[O], 3[C],
SER	183	OG	66	6	37[C], 1[I], 15[O], 13[N],
VAL	184	CG2	80	6	44[C], 17[N], 18[O], 1[I],
VAL	184	CG1	60	6	33[C], 1[I], 15[O], 11[N],
SER	186	OG	13	6	4[C], 5[O], 4[N],
LYS	187	CG	29	6	10[N], 8[O], 11[C],
LYS	187	CE	61	6	15[O], 13[N], 33[C],
LYS	187	NZ	69	6	39[C], 13[N], 17[O],
LYS	187	CD	50	6	12[O], 12[N], 26[C],
LYS	188	CE	7	6	3[C], 1[N], 3[O],
LYS	188	NZ	6	6	4[O], 2[C],
LYS	188	CG	4	6	3[O], 1[C],
LYS	188	CD	5	6	1[C], 4[O],
LEU	198	CG	3	6	1[N], 2[C],
LEU	198	CD1	18	6	9[C], 1[I], 2[O], 6[N],
LEU	198	CD2	5	6	1[N], 4[C],
VAL	200	CG2	1	6	1[N],
VAL	200	CG1	2	6	2[N],
THR	201	OG1	7	6	3[C], 2[N], 1[I], 1[O],
THR	201	CG2	2	6	1[O], 1[N],
PHE	207	CE2	75	6	43[C], 1[I], 15[O], 16[N],
PHE	207	CD2	69	6	15[N], 1[I], 12[O], 41[C],
PHE	207	CE1	69	6	39[C], 14[N], 15[O], 1[I],
PHE	207	CD1	66	6	1[I], 13[O], 13[N], 39[C],
PHE	207	CG	65	6	37[C], 1[I], 13[O], 14[N],
PHE	207	CZ	74	6	43[C], 16[N], 1[I], 14[O],
MET	208	CE	6	6	3[N], 1[I], 2[C],
MET	208	CG	7	6	3[C], 1[I], 3[N],
MET	208	SD	9	6	3[N], 1[O], 5[C],
LEU	217	CG	7	6	3[C], 1[I], 3[N],
LEU	217	CD2	21	6	15[C], 3[N], 1[I], 2[O],
LEU	217	CD1	14	6	7[C], 1[I], 3[O], 3[N],
MET	221	SD	9	6	2[N], 2[O], 5[C],
MET	221	CE	17	6	10[C], 4[N], 3[O],
Total = 106


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