Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: TTP_A_3(1PEQ) / Model_3(1PEQ/A) = [5.8]	Download	1312.67	22.58	MGLKHLEDVTYFRLNNEINRPVNGQIMLHKDKEALDAFFKENVVPNTMVFDSIKDKINYLIEHNYIETAFIKKYRPEFLEELAQFIKDQNFQFKSFMAAYKFYNQYALKTNDGEYYLENMEDRVFFNALYFADGNEAVAIDIANEIIHQRYQPATPSFLNAGRARRGELVSCFLIQVTDDMNSIGRSINSALQLSRIGGGVGITLSNLREAGAPIKGYEGAASGVVPVMKLFEDSFSYSNQLGQRQGAGVVYLNVFHPDIIAFLSTKKENADEKVRVKTLSLGVVVPDKFYELARKNEEMYLFSPYSVEKEYGVPFNYIDITEKYDELVANPNIRKTKIKARDLETEISKLQQESGYPYVVNIDTANRANPVDGKIIMSNLCSEILQVQEPSLINDAQEFLQMGTDVSCNLGSTNVVNMMTSPDFGRSIRAMVRALTFVTDSSHIVAVPTIDHGNSQAHTFGLGAMGLHSYLAQQLIEYGSPESVEFTSIYFMLMNYWTLVESNNIARERGITFHNFEKSDYANGSYFDKYVTGEFVPTSDRVKELFKNVFIPGVADWAELRDKVQEDGLYHQNRLAVAPNGSISYINDVSASIHPITQRIEERQEKKIGKIYYPAAGLSTETIPYYTSAYDMDMRKVIDVYAAATEHVDQGLSLTLFMRSDIPKGLYEWKRENKQTTRDLSILRNYAFNKGIKSIYYVRTFTDDGGEVGANQCESCVI
Complex: DTP_A_3(1PEU) / Model_4(1PEU/A) = [5.3]	Download	1223.36	20.65	MGLKHLEDVTYFRLNNEINRPVNGQIMLHKDKEALDAFFKENVVPNTMVFDSIKDKINYLIEHNYIETAFIKKYRPEFLEELAQFIKDQNFQFKSFMAAYKFYNQYALKTNDGEYYLENMEDRVFFNALYFADGNEAVAIDIANEIIHQRYQPATPSFLNAGRARRGELVSCFLIQVTDDMNSIGRSINSALQLSRIGGGVGITLSNLREAGAPIKGYEGAASGVVPVMKLFEDSFSYSNQLGQRQGAGVVYLNVFHPDIIAFLSTKKENADEKVRVKTLSLGVVVPDKFYELARKNEEMYLFSPYSVEKEYGVPFNYIDITEKYDELVANPNIRKTKIKARDLETEISKLQQESGYPYVVNIDTANRANPVDGKIIMSNLCSEILQVQEPSLINDAQEFLQMGTDVSCNLGSTNVVNMMTSPDFGRSIRAMVRALTFVTDSSHIVAVPTIDHGNSQAHTFGLGAMGLHSYLAQQLIEYGSPESVEFTSIYFMLMNYWTLVESNNIARERGITFHNFEKSDYANGSYFDKYVTGEFVPTSDRVKELFKNVFIPGVADWAELRDKVQEDGLYHQNRLAVAPNGSISYINDVSASIHPITQRIEERQEKKIGKIYYPAAGLSTETIPYYTSAYDMDMRKVIDVYAAATEHVDQGLSLTLFMRSDIPKGLYEWKRENKQTTRDLSILRNYAFNKGIKSIYYVRTFTDDGGEVGANQCESCVI
Complex: DCP_A_3(1PEO) / Model_2(1PEO/A) = [4.3]	Download	1378.93	22.58	MGLKHLEDVTYFRLNNEINRPVNGQIMLHKDKEALDAFFKENVVPNTMVFDSIKDKINYLIEHNYIETAFIKKYRPEFLEELAQFIKDQNFQFKSFMAAYKFYNQYALKTNDGEYYLENMEDRVFFNALYFADGNEAVAIDIANEIIHQRYQPATPSFLNAGRARRGELVSCFLIQVTDDMNSIGRSINSALQLSRIGGGVGITLSNLREAGAPIKGYEGAASGVVPVMKLFEDSFSYSNQLGQRQGAGVVYLNVFHPDIIAFLSTKKENADEKVRVKTLSLGVVVPDKFYELARKNEEMYLFSPYSVEKEYGVPFNYIDITEKYDELVANPNIRKTKIKARDLETEISKLQQESGYPYVVNIDTANRANPVDGKIIMSNLCSEILQVQEPSLINDAQEFLQMGTDVSCNLGSTNVVNMMTSPDFGRSIRAMVRALTFVTDSSHIVAVPTIDHGNSQAHTFGLGAMGLHSYLAQQLIEYGSPESVEFTSIYFMLMNYWTLVESNNIARERGITFHNFEKSDYANGSYFDKYVTGEFVPTSDRVKELFKNVFIPGVADWAELRDKVQEDGLYHQNRLAVAPNGSISYINDVSASIHPITQRIEERQEKKIGKIYYPAAGLSTETIPYYTSAYDMDMRKVIDVYAAATEHVDQGLSLTLFMRSDIPKGLYEWKRENKQTTRDLSILRNYAFNKGIKSIYYVRTFTDDGGEVGANQCESCVI
Consensus [pKd Mean = 5.13]	-	1304 (s=63)	21 (s=1)	MGLKHLEDVTYFRLNNEINRPVNGQIMLHKDKEALDAFFKENVVPNTMVFDSIKDKINYLIEHNYIETAFIKKYRPEFLEELAQFIKDQNFQFKSFMAAYKFYNQYALKTNDGEYYLENMEDRVFFNALYFADGNEAVAIDIANEIIHQRYQPATPSFLNAGRARRGELVSCFLIQVTDDMNSIGRSINSALQLSRIGGGVGITLSNLREAGAPIKGYEGAASGVVPVMKLFEDSFSYSNQLGQRQGAGVVYLNVFHPDIIAFLSTKKENADEKVRVKTLSLGVVVPDKFYELARKNEEMYLFSPYSVEKEYGVPFNYIDITEKYDELVANPNIRKTKIKARDLETEISKLQQESGYPYVVNIDTANRANPVDGKIIMSNLCSEILQVQEPSLINDAQEFLQMGTDVSCNLGSTNVVNMMTSPDFGRSIRAMVRALTFVTDSSHIVAVPTIDHGNSQAHTFGLGAMGLHSYLAQQLIEYGSPESVEFTSIYFMLMNYWTLVESNNIARERGITFHNFEKSDYANGSYFDKYVTGEFVPTSDRVKELFKNVFIPGVADWAELRDKVQEDGLYHQNRLAVAPNGSISYINDVSASIHPITQRIEERQEKKIGKIYYPAAGLSTETIPYYTSAYDMDMRKVIDVYAAATEHVDQGLSLTLFMRSDIPKGLYEWKRENKQTTRDLSILRNYAFNKGIKSIYYVRTFTDDGGEVGANQCESCVI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	177	CG1	5	3	2[C], 3[O],
VAL	177	CG2	2	3	1[C], 1[O],
THR	178	OG1	4	3	4[O],
ASP	179	OD2	47	3	21[O], 3[P], 3[N], 20[C],
ASP	179	CG	48	3	23[O], 6[P], 16[C], 3[N],
ASP	179	OD1	53	3	16[C], 1[N], 27[O], 9[P],
ASP	180	OD2	44	3	5[P], 25[O], 12[C], 2[N],
ASP	180	CG	49	3	2[N], 14[C], 26[O], 7[P],
ASP	180	OD1	45	3	22[O], 6[P], 15[C], 2[N],
MET	181	CE	64	3	4[P], 21[O], 29[C], 10[N],
MET	181	SD	63	3	10[N], 29[C], 3[P], 21[O],
MET	181	CG	65	3	29[C], 10[N], 4[P], 22[O],
ASN	182	CG	10	3	3[P], 7[O],
ASN	182	OD1	8	3	2[P], 6[O],
ASN	182	ND2	10	3	2[P], 8[O],
ILE	184	CG1	35	3	1[P], 13[O], 3[N], 18[C],
ILE	184	CG2	12	3	1[N], 8[C], 3[O],
ILE	184	CD1	52	3	3[P], 16[O], 26[C], 7[N],
LEU	208	CD2	14	3	5[O], 9[C],
LEU	208	CD1	21	3	7[O], 14[C],
LEU	208	CG	19	3	14[C], 5[O],
ARG	209	CG	58	3	24[O], 6[P], 22[C], 6[N],
ARG	209	NE	73	3	5[N], 23[C], 36[O], 9[P],
ARG	209	CD	71	3	7[N], 24[C], 9[P], 31[O],
ARG	209	CZ	72	3	22[C], 4[N], 9[P], 37[O],
PRO	214	CG	3	3	3[O],
PRO	214	CD	3	3	3[O],
ILE	215	CG2	84	3	36[O], 9[P], 29[C], 10[N],
ILE	215	CG1	87	3	29[C], 10[N], 39[O], 9[P],
ILE	215	CD1	80	3	9[P], 32[O], 10[N], 29[C],
LYS	216	CD	39	3	24[O], 8[P], 3[N], 4[C],
LYS	216	NZ	34	3	9[P], 24[O], 1[N],
LYS	216	CG	49	3	3[N], 8[C], 9[P], 29[O],
LYS	216	CE	44	3	9[P], 26[O], 6[C], 3[N],
TYR	218	CD1	1	3	1[O],
SER	223	OG	30	3	5[O], 17[C], 8[N],
VAL	225	CG1	1	3	1[O],
PRO	227	CG	7	3	2[N], 3[C], 2[O],
PRO	227	CD	2	3	2[O],
VAL	228	CG1	1	3	1[O],
VAL	228	CG2	20	3	4[N], 11[C], 5[O],
TYR	306	CZ	15	3	12[O], 3[P],
TYR	306	CE1	25	3	4[P], 15[O], 6[C],
TYR	306	CD2	4	3	4[O],
TYR	306	CG	9	3	6[O], 3[P],
TYR	306	CE2	9	3	6[O], 3[P],
TYR	306	CD1	24	3	6[C], 15[O], 3[P],
GLU	309	OE2	9	3	1[P], 4[O], 4[C],
GLU	309	CD	5	3	1[C], 4[O],
GLU	309	CG	1	3	1[O],
GLU	309	OE1	19	3	3[P], 10[O], 6[C],
ASP	396	OD1	3	3	3[O],
Total = 52


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