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: SFA_D_4(1YND) / Model_161(1YND/B) = [11.6]	Download	2326.37	20.34	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED
Complex: SFM_D_4(1NMK) / Model_168(1NMK/B) = [8.0]	Download	1446.18	17.04	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED
Complex: 78X_A_2(5TA2) / Model_75(5TA2/A) = [7.5]	Download	1270.14	23.67	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED
Complex: 7I6_X_2(4J5C) / Model_246(4J5C/X) = [7.2]	Download	1310.81	19.39	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED
Complex: 78R_A_2(5T9Z) / Model_76(5T9Z/A) = [7.1]	Download	1449.41	26.40	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED
Consensus [pKd Mean = 8.28]	-	1560 (s=389)	21 (s=3)	MDAKLRYKAKKIKIVFFDIDDTLRNSKTGFIPTTIPTVFKQLREKGILTGIASGRGIFGVVPEIRDLKPDFFVTLNGAYIEDKKGQVIYQHQIEKSYVEEYISWAKQEGIEYGLVGSHDAKLSTRTDMMSEAINPIYPDLDVDPDFHEKEDIYQMWTFEDKGDDLHLPDSLSDKLRMVRWHQHSSDIVPISGSKATGVEKVVEHLGLKPEKVMVFGDGLNDLELFDYAGISVAMGISHDKIKEKADYITKTLEEDGIFDALEVFGMVEKELHFPQVDIETVEGPLATIKTNHGDLRIKLFPEHAPKTVANFVSLSKDGYYDGVIFHRIIKDFMIQGGDPTGTGMGGESIYGESFEDEFSEELYNIRGALSMANAGPNTNGSQFFIVQNQHLPYSKKEITRGGWPEPIAEIYANQGGTPHLDRRHTVFGQLADEASYAVLDVIAAVETGAMDKPVEDVVIETIEIED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	326	CG	30	19	9[C], 20[O], 1[N],
HIS	326	CE1	176	19	30[O], 108[C], 38[N],
HIS	326	CD2	125	19	29[O], 74[C], 22[N],
HIS	326	NE2	257	19	1[S], 50[N], 43[O], 163[C],
HIS	326	ND1	47	19	28[C], 17[O], 2[N],
ARG	327	CZ	477	19	4[S], 56[N], 336[C], 80[O],
ARG	327	CD	371	19	2[S], 45[N], 61[O], 262[C],
ARG	327	NE	412	19	3[S], 54[N], 287[C], 67[O],
ARG	327	CG	231	19	1[S], 19[N], 169[C], 41[O],
ILE	329	CG1	120	19	19[O], 96[C], 3[N], 1[S],
ILE	329	CG2	81	19	1[S], 1[N], 19[O], 59[C],
ILE	329	CD1	181	19	26[O], 137[C], 16[N], 1[S],
LYS	330	CG	1	19	1[C],
ASP	331	OD2	10	19	1[N], 1[O], 8[C],
ASP	331	OD1	6	19	1[O], 5[C],
ASP	331	CG	12	19	9[C], 2[O], 1[N],
PHE	332	CD2	207	19	159[C], 30[O], 16[N], 1[S],
PHE	332	CE1	237	19	1[S], 21[N], 33[O], 181[C],
PHE	332	CG	182	19	1[S], 11[N], 141[C], 28[O],
PHE	332	CD1	192	19	1[S], 14[N], 147[C], 29[O],
PHE	332	CE2	271	19	2[S], 22[N], 38[O], 208[C],
PHE	332	CZ	281	19	212[C], 42[O], 24[N], 2[S],
MET	333	CE	245	19	51[O], 171[C], 20[N], 2[S],
MET	333	CG	198	19	1[S], 19[N], 144[C], 33[O],
MET	333	SD	239	19	2[S], 20[N], 165[C], 51[O],
GLN	335	CD	427	19	2[S], 54[N], 67[O], 303[C],
GLN	335	NE2	469	19	2[S], 58[N], 333[C], 75[O],
GLN	335	CG	310	19	201[C], 58[O], 48[N], 2[S],
GLN	335	OE1	455	19	2[S], 54[N], 67[O], 331[C],
ASP	338	OD1	27	19	23[C], 4[N],
ASP	338	CG	77	19	72[C], 5[N],
ASP	338	OD2	86	19	5[N], 4[O], 77[C],
THR	340	OG1	5	19	3[C], 2[N],
THR	342	OG1	12	19	1[N], 5[O], 6[C],
MET	344	CE	96	19	11[N], 75[C], 10[O],
MET	344	CG	132	19	101[C], 15[O], 16[N],
MET	344	SD	114	19	16[O], 83[C], 15[N],
GLU	352	OE2	3	19	1[N], 2[C],
GLU	352	CD	10	19	3[N], 6[C], 1[O],
GLU	352	OE1	14	19	1[O], 9[C], 4[N],
GLU	352	CG	14	19	9[C], 1[O], 4[N],
SER	353	OG	20	19	1[O], 10[C], 9[N],
PHE	354	CD1	6	19	1[O], 5[N],
PHE	354	CE1	4	19	4[N],
TYR	363	CD1	1	19	1[C],
TYR	363	CD2	19	19	19[C],
TYR	363	CZ	46	19	42[C], 4[O],
TYR	363	CE2	43	19	43[C],
TYR	363	CG	1	19	1[C],
TYR	363	CE1	14	19	4[O], 10[C],
SER	370	OG	54	19	12[O], 42[C],
MET	371	CE	26	19	19[C], 7[N],
ASN	373	CG	312	19	49[O], 213[C], 47[N], 3[S],
ASN	373	ND2	215	19	31[O], 145[C], 37[N], 2[S],
ASN	373	OD1	351	19	3[S], 55[N], 236[C], 57[O],
PRO	376	CD	2	19	2[C],
THR	378	OG1	178	19	115[C], 26[O], 37[N],
THR	378	CG2	70	19	1[O], 58[C], 11[N],
ASN	379	OD1	32	19	2[O], 22[C], 8[N],
ASN	379	CG	25	19	7[N], 17[C], 1[O],
ASN	379	ND2	5	19	1[C], 4[N],
SER	381	OG	42	19	9[N], 33[C],
GLN	382	CG	208	19	1[S], 41[N], 128[C], 38[O],
GLN	382	OE1	347	19	58[O], 226[C], 62[N], 1[S],
GLN	382	CD	289	19	1[S], 56[N], 51[O], 181[C],
GLN	382	NE2	287	19	1[S], 45[N], 52[O], 189[C],
PHE	384	CD2	159	19	1[S], 18[N], 36[O], 104[C],
PHE	384	CE2	169	19	115[C], 34[O], 19[N], 1[S],
PHE	384	CG	179	19	38[O], 119[C], 21[N], 1[S],
PHE	384	CD1	240	19	50[O], 152[C], 37[N], 1[S],
PHE	384	CE1	223	19	146[C], 40[O], 36[N], 1[S],
PHE	384	CZ	190	19	1[S], 21[N], 33[O], 135[C],
VAL	386	CG1	7	19	7[C],
VAL	386	CG2	24	19	24[C],
ASN	388	CG	8	19	6[C], 2[O],
ASN	388	ND2	13	19	9[C], 3[O], 1[N],
ASN	388	OD1	6	19	5[C], 1[O],
THR	417	OG1	35	19	33[C], 2[O],
THR	417	CG2	35	19	4[O], 31[C],
PRO	418	CG	2	19	1[C], 1[O],
PRO	418	CD	7	19	6[C], 1[O],
HIS	419	CE1	50	19	8[O], 42[C],
HIS	419	NE2	90	19	17[O], 73[C],
HIS	419	CD2	71	19	57[C], 14[O],
HIS	419	CG	24	19	19[C], 5[O],
HIS	419	ND1	17	19	4[O], 13[C],
LEU	420	CG	143	19	14[N], 26[O], 103[C],
LEU	420	CD2	201	19	2[S], 20[N], 143[C], 36[O],
LEU	420	CD1	167	19	35[O], 114[C], 17[N], 1[S],
ARG	423	NE	17	19	4[O], 13[C],
ARG	423	CG	16	19	11[C], 5[O],
ARG	423	CD	29	19	1[S], 23[C], 5[O],
ARG	423	CZ	20	19	15[C], 5[O],
HIS	424	ND1	214	19	152[C], 29[O], 31[N], 2[S],
HIS	424	CG	170	19	2[S], 29[N], 115[C], 24[O],
HIS	424	NE2	229	19	43[O], 152[C], 32[N], 2[S],
HIS	424	CD2	180	19	2[S], 29[N], 124[C], 25[O],
HIS	424	CE1	264	19	178[C], 51[O], 33[N], 2[S],
MET	450	SD	5	19	2[O], 3[C],
MET	450	CG	1	19	1[C],
MET	450	CE	9	19	5[C], 3[O], 1[N],
ASP	451	OD2	7	19	2[C], 5[O],
Total = 102


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