Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: SUGAR_A_2(2ZID) / Model_2(2ZID/A) = [6.1]	Download	-	-	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL
Complex: GLC_A_4(4H7V) / Model_69(4H7V/A) = [4.8]	Download	349.88	14.40	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL
Complex: BGC_A_2(4WLC) / Model_3(4WLC/A) = [4.6]	Download	212.34	16.73	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL
Complex: TRS_B_6(1ZJB) / Model_34(1ZJB/B) = [4.3]	Download	320.10	4.94	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL
Complex: SUC_A_4(4H8U) / Model_67(4H8U/A) = [4.0]	Download	518.60	9.87	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL
Consensus [pKd Mean = 4.76]	-	350 (s=109)	11 (s=4)	MQEKWWHNAVVYQVYPKSFMDSNEDGVGDLPGITSKLDYLAKLGITAIWLSPVYDSPMDDNGYDIADYQAIAAIFGTMEDMDQLIAEAKKRDIRIIMDLVVNHTSDEHAWFVEACENPNSPERDYYIWRDEPNDLDSIFSGSAWEYDEKSGQYYLHFFSKKQPDLNWENEKLRQKIYEMMDFWIDKGIGGFRMDVIDMIGKIPDEKVVNNGPMLHPYLKEMNQATFGDKDLLTVGETWGATPEIAKLYSDPKGQELSMVFQFEHIGLQYQEGQPKWHYQKELNIAKLKEIFNKWQTELGVEDGWNSLFWNNHDLPRIVSIWGNDQEYREKSAKAFAILLHLMRGTPYIYQGEEIGMTNYPFETLDQVEDIESLNYAREALEKGVPIEEIMDSIRVIGRDNARTPMQWDESKNAGFSTGQPWLAVNPNYEMINVQEALANPDSIFYTYQKLVQIRKENSWLIRADFELLDTADKVFAYIRKDGDRRFLVVANLSNEEQDLTVEGNVKSVLIENTLAQEVFEKQILVPWDAFCVELL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	13	CD	3	8	3[O],
GLN	13	NE2	14	8	2[C], 12[O],
GLN	13	OE1	2	8	2[O],
TYR	15	CE1	17	8	6[C], 11[O],
TYR	15	CZ	7	8	7[O],
TYR	15	CD1	7	8	7[O],
TRP	49	NE1	3	8	3[O],
TRP	49	CE2	8	8	6[O], 2[C],
TRP	49	CZ2	23	8	12[O], 11[C],
TRP	49	CZ3	6	8	6[O],
SER	51	OG	7	8	4[O], 3[C],
PRO	52	CD	37	8	17[O], 1[N], 19[C],
PRO	52	CG	51	8	23[O], 1[N], 27[C],
ASP	60	OD1	97	8	3[N], 50[C], 44[O],
ASP	60	OD2	109	8	46[O], 3[N], 60[C],
ASP	60	CG	95	8	44[O], 48[C], 3[N],
TYR	63	CE1	100	8	3[N], 53[C], 44[O],
TYR	63	CE2	96	8	51[C], 3[N], 42[O],
TYR	63	CZ	99	8	53[C], 3[N], 43[O],
TYR	63	CD1	100	8	44[O], 3[N], 53[C],
TYR	63	CG	100	8	44[O], 3[N], 53[C],
TYR	63	CD2	96	8	43[O], 50[C], 3[N],
ASP	64	OD1	10	8	8[O], 2[C],
ASP	64	CG	3	8	3[O],
ILE	65	CG1	1	8	1[O],
ILE	65	CD1	1	8	1[O],
ASP	98	OD1	49	8	22[O], 2[N], 25[C],
ASP	98	OD2	46	8	2[N], 24[C], 20[O],
ASP	98	CG	39	8	18[O], 2[N], 19[C],
VAL	100	CG2	71	8	3[N], 44[C], 24[O],
VAL	100	CG1	74	8	3[N], 46[C], 25[O],
ASN	102	ND2	26	8	2[N], 13[C], 11[O],
ASN	102	OD1	3	8	1[C], 2[O],
ASN	102	CG	17	8	9[C], 8[O],
HIS	103	CD2	54	8	3[N], 30[C], 21[O],
HIS	103	ND1	58	8	19[O], 36[C], 3[N],
HIS	103	CG	39	8	13[O], 3[N], 23[C],
HIS	103	NE2	82	8	50[C], 3[N], 29[O],
HIS	103	CE1	86	8	53[C], 3[N], 30[O],
ILE	138	CD1	59	8	23[O], 1[N], 35[C],
ILE	138	CG1	74	8	29[O], 43[C], 2[N],
ILE	138	CG2	94	8	2[N], 53[C], 39[O],
PHE	139	CZ	120	8	66[C], 3[N], 51[O],
PHE	139	CE1	116	8	47[O], 3[N], 66[C],
PHE	139	CD2	66	8	40[C], 26[O],
PHE	139	CD1	78	8	47[C], 1[N], 30[O],
PHE	139	CE2	105	8	40[O], 62[C], 3[N],
PHE	139	CG	50	8	19[O], 31[C],
PHE	158	CZ	125	8	3[N], 69[C], 53[O],
PHE	158	CD1	106	8	65[C], 3[N], 38[O],
PHE	158	CE1	119	8	71[C], 3[N], 45[O],
PHE	158	CD2	110	8	44[O], 63[C], 3[N],
PHE	158	CG	104	8	37[O], 3[N], 64[C],
PHE	158	CE2	117	8	65[C], 3[N], 49[O],
SER	159	OG	12	8	7[C], 5[O],
GLN	162	OE1	58	8	3[N], 32[C], 23[O],
GLN	162	CG	41	8	17[O], 24[C],
GLN	162	CD	54	8	21[O], 3[N], 30[C],
GLN	162	NE2	76	8	29[O], 3[N], 44[C],
ARG	192	CG	6	8	6[O],
ARG	192	CZ	76	8	3[N], 42[C], 31[O],
ARG	192	NE	43	8	2[N], 20[C], 21[O],
ARG	192	CD	20	8	2[N], 10[C], 8[O],
ASP	194	OD2	109	8	47[O], 3[N], 59[C],
ASP	194	OD1	113	8	49[O], 61[C], 3[N],
ASP	194	CG	109	8	3[N], 59[C], 47[O],
VAL	195	CG2	89	8	54[C], 3[N], 32[O],
VAL	195	CG1	114	8	64[C], 3[N], 47[O],
ASP	197	CG	1	8	1[O],
ASP	197	OD1	6	8	4[C], 2[O],
ASP	197	OD2	2	8	1[C], 1[O],
MET	198	CE	37	8	22[C], 1[N], 14[O],
MET	198	SD	40	8	17[O], 1[N], 22[C],
MET	198	CG	10	8	4[O], 6[C],
GLU	205	OE1	5	8	3[C], 2[O],
GLU	205	CD	11	8	4[O], 7[C],
GLU	205	CG	11	8	4[O], 7[C],
GLU	205	OE2	16	8	6[O], 10[C],
VAL	208	CG1	4	8	2[C], 2[O],
VAL	208	CG2	2	8	2[O],
ASN	209	CG	7	8	5[C], 2[O],
ASN	209	OD1	6	8	2[O], 4[C],
ASN	209	ND2	10	8	6[C], 4[O],
GLU	236	OE1	116	8	3[N], 64[C], 49[O],
GLU	236	OE2	122	8	3[N], 68[C], 51[O],
GLU	236	CD	113	8	65[C], 3[N], 45[O],
GLU	236	CG	75	8	45[C], 3[N], 27[O],
TRP	238	CE3	84	8	34[O], 3[N], 47[C],
TRP	238	CD2	83	8	31[O], 49[C], 3[N],
TRP	238	CE2	73	8	1[N], 42[C], 30[O],
TRP	238	CZ2	68	8	27[O], 40[C], 1[N],
TRP	238	NE1	68	8	29[O], 38[C], 1[N],
TRP	238	CZ3	81	8	46[C], 2[N], 33[O],
TRP	238	CG	75	8	43[C], 2[N], 30[O],
TRP	238	CD1	68	8	1[N], 37[C], 30[O],
PHE	260	CE2	1	8	1[O],
PHE	260	CD2	1	8	1[O],
PHE	260	CE1	1	8	1[O],
PHE	260	CD1	1	8	1[O],
PHE	262	CE1	47	8	24[C], 1[N], 22[O],
PHE	262	CE2	54	8	25[O], 28[C], 1[N],
PHE	262	CZ	59	8	2[N], 33[C], 24[O],
PHE	262	CG	26	8	15[C], 11[O],
PHE	262	CD1	28	8	14[O], 14[C],
PHE	262	CD2	34	8	16[O], 18[C],
ILE	265	CG2	3	8	3[O],
GLN	268	NE2	15	8	7[O], 8[C],
GLN	268	CG	7	8	4[C], 3[O],
GLN	268	CD	9	8	4[C], 5[O],
GLN	268	OE1	7	8	4[O], 3[C],
TYR	269	CD1	1	8	1[O],
TYR	269	CE1	1	8	1[O],
TYR	269	CE2	2	8	1[O], 1[C],
TYR	269	CG	1	8	1[O],
TYR	269	CD2	1	8	1[O],
TYR	269	CZ	3	8	1[C], 2[O],
GLU	271	OE2	1	8	1[O],
GLU	271	CD	1	8	1[O],
GLU	271	OE1	2	8	1[C], 1[O],
LYS	275	CG	22	8	12[C], 10[O],
LYS	275	CE	30	8	17[C], 13[O],
LYS	275	NZ	32	8	15[O], 17[C],
LYS	275	CD	31	8	14[O], 17[C],
TRP	276	CZ2	3	8	2[O], 1[C],
TRP	276	NE1	1	8	1[O],
TRP	276	CE2	2	8	2[O],
ASN	311	OD1	39	8	16[C], 23[O],
ASN	311	CG	29	8	10[C], 19[O],
ASN	311	ND2	40	8	21[O], 19[C],
HIS	312	NE2	114	8	50[O], 3[N], 61[C],
HIS	312	CD2	92	8	49[C], 3[N], 40[O],
HIS	312	ND1	61	8	30[C], 1[N], 30[O],
HIS	312	CE1	92	8	39[O], 50[C], 3[N],
HIS	312	CG	59	8	1[N], 28[C], 30[O],
ASP	313	OD2	125	8	55[O], 3[N], 67[C],
ASP	313	CG	123	8	3[N], 66[C], 54[O],
ASP	313	OD1	123	8	3[N], 66[C], 54[O],
LEU	314	CG	11	8	6[O], 5[C],
LEU	314	CD1	3	8	2[O], 1[C],
LEU	314	CD2	13	8	6[O], 7[C],
ASP	369	CG	15	8	14[O], 1[C],
ASP	369	OD1	30	8	19[O], 11[C],
ASP	369	OD2	26	8	7[C], 19[O],
ILE	370	CG1	7	8	3[C], 4[O],
ILE	370	CG2	25	8	12[O], 13[C],
ILE	370	CD1	10	8	4[O], 6[C],
GLU	371	CD	48	8	25[C], 23[O],
GLU	371	OE2	61	8	29[O], 32[C],
GLU	371	OE1	47	8	22[C], 25[O],
GLU	371	CG	30	8	13[C], 17[O],
ASN	374	OD1	1	8	1[C],
TYR	375	CE2	3	8	2[C], 1[O],
TYR	375	CE1	5	8	2[O], 3[C],
TYR	375	CZ	6	8	3[O], 3[C],
ILE	396	CG2	3	8	1[C], 2[O],
ARG	398	CG	56	8	27[C], 29[O],
ARG	398	NE	103	8	41[O], 1[N], 61[C],
ARG	398	CD	97	8	53[C], 1[N], 43[O],
ARG	398	CZ	121	8	53[O], 65[C], 3[N],
ARG	402	CZ	49	8	26[O], 22[C], 1[N],
ARG	402	CD	6	8	6[O],
ARG	402	NE	27	8	17[O], 10[C],
Total = 162


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