Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ATS_Y_4(1GLJ) / Model_49(1GLJ/Y) = [6.5]	Download	1369.26	18.74	MSQEKYIMAIDQGTTSSRAIIFNKKGEKVSSSQKEFTQIFPQAGWVEHNANEIWNSVQSVIAGAFIESGVKPNQIEAIGITNQRETTVVWDKKTGLPIYNAIVWQSRQTAPLAEQLKSQGYVEKFHEKTGLIIDAYFSATKVRWILDHVEGAQERAEKGELLFGTIDTWLVWKLTDGAAHVTDYSNAARTMLYNIKELKWDDEILEILNIPKAILPEVRSNSEIYGKTAPFHFYGGEVPISGMAGDQQAALFGQLAFEPGMVKNTYGTGSFIIMNTGEEMQLSENNLLTTIGYGINGKVYYALEGSIFIAGSAIQWLRDGLRMVENSPESEKYARDSHNNDEVYVVPAFTGLGAPYWNQNARGSVFGLTRGTSKEDFIKATLQSIAYQVRDIIDTMQVDTQTAIQVLKVDGGAAMNNFLMQFQADILGIDIARAKNLETTALGAAFLAGLSVGYWKDLDELKLLNETGELFEPSMNESRKEQLYKGWKKAVKATQVFAEVDD
Complex: ATF_Y_5(1BWF) / Model_51(1BWF/Y) = [6.0]	Download	1476.93	18.83	MSQEKYIMAIDQGTTSSRAIIFNKKGEKVSSSQKEFTQIFPQAGWVEHNANEIWNSVQSVIAGAFIESGVKPNQIEAIGITNQRETTVVWDKKTGLPIYNAIVWQSRQTAPLAEQLKSQGYVEKFHEKTGLIIDAYFSATKVRWILDHVEGAQERAEKGELLFGTIDTWLVWKLTDGAAHVTDYSNAARTMLYNIKELKWDDEILEILNIPKAILPEVRSNSEIYGKTAPFHFYGGEVPISGMAGDQQAALFGQLAFEPGMVKNTYGTGSFIIMNTGEEMQLSENNLLTTIGYGINGKVYYALEGSIFIAGSAIQWLRDGLRMVENSPESEKYARDSHNNDEVYVVPAFTGLGAPYWNQNARGSVFGLTRGTSKEDFIKATLQSIAYQVRDIIDTMQVDTQTAIQVLKVDGGAAMNNFLMQFQADILGIDIARAKNLETTALGAAFLAGLSVGYWKDLDELKLLNETGELFEPSMNESRKEQLYKGWKKAVKATQVFAEVDD
Complex: ADP_G_6(1GLC) / Model_14(1GLC/G) = [5.3]	Download	1079.29	17.46	MSQEKYIMAIDQGTTSSRAIIFNKKGEKVSSSQKEFTQIFPQAGWVEHNANEIWNSVQSVIAGAFIESGVKPNQIEAIGITNQRETTVVWDKKTGLPIYNAIVWQSRQTAPLAEQLKSQGYVEKFHEKTGLIIDAYFSATKVRWILDHVEGAQERAEKGELLFGTIDTWLVWKLTDGAAHVTDYSNAARTMLYNIKELKWDDEILEILNIPKAILPEVRSNSEIYGKTAPFHFYGGEVPISGMAGDQQAALFGQLAFEPGMVKNTYGTGSFIIMNTGEEMQLSENNLLTTIGYGINGKVYYALEGSIFIAGSAIQWLRDGLRMVENSPESEKYARDSHNNDEVYVVPAFTGLGAPYWNQNARGSVFGLTRGTSKEDFIKATLQSIAYQVRDIIDTMQVDTQTAIQVLKVDGGAAMNNFLMQFQADILGIDIARAKNLETTALGAAFLAGLSVGYWKDLDELKLLNETGELFEPSMNESRKEQLYKGWKKAVKATQVFAEVDD
Complex: ACP_Y_5(1GLL) / Model_47(1GLL/Y) = [4.9]	Download	1251.06	19.36	MSQEKYIMAIDQGTTSSRAIIFNKKGEKVSSSQKEFTQIFPQAGWVEHNANEIWNSVQSVIAGAFIESGVKPNQIEAIGITNQRETTVVWDKKTGLPIYNAIVWQSRQTAPLAEQLKSQGYVEKFHEKTGLIIDAYFSATKVRWILDHVEGAQERAEKGELLFGTIDTWLVWKLTDGAAHVTDYSNAARTMLYNIKELKWDDEILEILNIPKAILPEVRSNSEIYGKTAPFHFYGGEVPISGMAGDQQAALFGQLAFEPGMVKNTYGTGSFIIMNTGEEMQLSENNLLTTIGYGINGKVYYALEGSIFIAGSAIQWLRDGLRMVENSPESEKYARDSHNNDEVYVVPAFTGLGAPYWNQNARGSVFGLTRGTSKEDFIKATLQSIAYQVRDIIDTMQVDTQTAIQVLKVDGGAAMNNFLMQFQADILGIDIARAKNLETTALGAAFLAGLSVGYWKDLDELKLLNETGELFEPSMNESRKEQLYKGWKKAVKATQVFAEVDD
Consensus [pKd Mean = 5.68]	-	1294 (s=147)	18 (s=0)	MSQEKYIMAIDQGTTSSRAIIFNKKGEKVSSSQKEFTQIFPQAGWVEHNANEIWNSVQSVIAGAFIESGVKPNQIEAIGITNQRETTVVWDKKTGLPIYNAIVWQSRQTAPLAEQLKSQGYVEKFHEKTGLIIDAYFSATKVRWILDHVEGAQERAEKGELLFGTIDTWLVWKLTDGAAHVTDYSNAARTMLYNIKELKWDDEILEILNIPKAILPEVRSNSEIYGKTAPFHFYGGEVPISGMAGDQQAALFGQLAFEPGMVKNTYGTGSFIIMNTGEEMQLSENNLLTTIGYGINGKVYYALEGSIFIAGSAIQWLRDGLRMVENSPESEKYARDSHNNDEVYVVPAFTGLGAPYWNQNARGSVFGLTRGTSKEDFIKATLQSIAYQVRDIIDTMQVDTQTAIQVLKVDGGAAMNNFLMQFQADILGIDIARAKNLETTALGAAFLAGLSVGYWKDLDELKLLNETGELFEPSMNESRKEQLYKGWKKAVKATQVFAEVDD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	11	OD1	35	4	7[P], 1[F], 3[C], 23[O],
ASP	11	CG	35	4	25[O], 7[P], 2[C],
ASP	11	OD2	43	4	3[C], 1[F], 10[P], 28[O],
GLN	12	CG	1	4	1[O],
GLN	12	CD	9	4	2[P], 7[O],
GLN	12	NE2	11	4	8[O], 2[P],
GLN	12	OE1	10	4	2[P], 7[O],
THR	14	CG2	26	4	3[C], 2[F], 5[P], 15[O],
THR	14	OG1	34	4	6[P], 2[F], 3[C], 22[O],
THR	15	OG1	71	4	39[O], 19[C], 2[F], 10[P],
THR	15	CG2	54	4	29[O], 7[P], 2[F], 15[C],
SER	16	OG	50	4	30[O], 2[F], 10[P], 7[C],
ARG	18	CG	28	4	8[P], 1[C], 18[O],
ARG	18	CD	37	4	1[C], 10[P], 25[O],
ARG	18	CZ	39	4	29[O], 1[C], 9[P],
ARG	18	NE	47	4	1[F], 4[C], 10[P], 31[O],
GLN	33	CD	17	4	2[P], 1[C], 14[O],
GLN	33	CG	8	4	8[O],
GLN	33	NE2	27	4	6[P], 3[C], 18[O],
GLN	33	OE1	19	4	2[C], 2[P], 15[O],
GLU	35	OE2	5	4	4[O], 1[C],
GLU	35	CD	6	4	6[O],
GLU	35	CG	4	4	4[O],
GLU	35	OE1	8	4	6[O], 2[C],
PHE	36	CD2	3	4	3[O],
PHE	36	CE1	10	4	2[P], 7[O],
PHE	36	CE2	9	4	2[P], 7[O],
PHE	36	CZ	13	4	10[O], 2[P],
PHE	36	CG	3	4	3[O],
PHE	36	CD1	4	4	4[O],
GLN	38	OE1	3	4	3[O],
GLN	38	CG	2	4	2[O],
GLN	38	CD	3	4	3[O],
GLN	38	NE2	7	4	5[O], 1[P],
HIS	48	CE1	3	4	3[O],
HIS	48	NE2	4	4	4[O],
HIS	48	CD2	2	4	2[O],
GLN	83	CG	11	4	7[O], 2[P], 1[C],
GLN	83	CD	9	4	6[O], 2[P],
GLN	83	NE2	9	4	2[P], 6[O],
GLN	83	OE1	4	4	4[O],
TRP	104	CD1	1	4	1[O],
TRP	104	NE1	7	4	1[F], 1[C], 1[P], 4[O],
TRP	104	CE2	6	4	4[O], 1[C], 1[F],
TRP	104	CZ2	15	4	3[C], 1[F], 3[P], 7[O],
GLN	105	NE2	1	4	1[O],
ASP	246	OD2	35	4	2[F], 3[C], 6[P], 23[O],
ASP	246	CG	26	4	15[O], 1[F], 3[C], 6[P],
ASP	246	OD1	14	4	1[F], 3[P], 1[C], 9[O],
GLN	247	CD	7	4	5[O], 1[P], 1[C],
GLN	247	OE1	13	4	2[C], 1[F], 3[P], 7[O],
GLN	247	CG	1	4	1[O],
GLN	247	NE2	10	4	7[O], 2[P], 1[C],
THR	265	CG2	29	4	18[O], 8[P], 1[F], 2[C],
THR	265	OG1	7	4	7[O],
TYR	266	CD2	1	4	1[O],
TYR	266	CG	5	4	5[O],
THR	268	OG1	82	4	46[O], 2[F], 23[C], 10[P],
THR	268	CG2	55	4	28[O], 2[F], 15[C], 9[P],
PHE	271	CE2	7	4	4[O], 2[P], 1[C],
PHE	271	CD1	5	4	1[F], 1[P], 1[C], 2[O],
PHE	271	CZ	7	4	2[C], 1[F], 4[O],
PHE	271	CE1	7	4	1[F], 1[P], 2[C], 3[O],
PHE	271	CD2	5	4	3[O], 1[C], 1[P],
PHE	271	CG	2	4	2[O],
SER	312	OG	22	4	11[O], 2[F], 8[C], 1[P],
ILE	314	CD1	48	4	10[O], 12[N], 26[C],
ILE	314	CG2	68	4	20[N], 36[C], 12[O],
ILE	314	CG1	67	4	35[C], 20[N], 12[O],
GLN	315	CD	55	4	3[N], 2[F], 1[P], 26[C], 23[O],
GLN	315	OE1	36	4	20[C], 1[F], 2[N], 13[O],
GLN	315	CG	46	4	12[O], 1[F], 26[C], 7[N],
GLN	315	NE2	77	4	1[A], 33[O], 5[N], 2[F], 27[C], 9[P],
ARG	318	CG	2	4	2[O],
ARG	318	NE	5	4	1[C], 4[O],
ARG	318	CZ	13	4	8[C], 5[O],
ARG	318	CD	5	4	1[C], 4[O],
ASP	319	OD2	1	4	1[O],
SER	327	OG	76	4	16[O], 20[N], 40[C],
PRO	328	CG	43	4	22[C], 20[N], 1[O],
PRO	328	CD	52	4	28[C], 20[N], 4[O],
SER	330	OG	49	4	20[N], 25[C], 4[O],
GLU	331	CG	16	4	8[N], 8[C],
GLU	331	OE1	18	4	10[C], 8[N],
GLU	331	CD	14	4	6[C], 8[N],
GLU	331	OE2	10	4	7[N], 3[C],
LEU	382	CD2	35	4	2[O], 15[N], 18[C],
LEU	382	CD1	24	4	12[C], 12[N],
LEU	382	CG	20	4	11[C], 9[N],
ILE	385	CD1	32	4	13[C], 10[N], 9[O],
ILE	385	CG1	8	4	4[N], 4[C],
ASP	410	OD2	5	4	5[O],
ASP	410	OD1	3	4	3[O],
ASP	410	CG	3	4	3[O],
MET	415	SD	24	4	13[C], 10[N], 1[O],
MET	415	CE	13	4	5[C], 8[N],
MET	415	CG	41	4	4[O], 18[N], 19[C],
ASN	416	OD1	37	4	18[N], 19[C],
ASN	416	ND2	31	4	14[N], 17[C],
ASN	416	CG	37	4	17[C], 20[N],
ASN	417	ND2	1	4	1[N],
LEU	419	CG	22	4	10[N], 12[C],
LEU	419	CD2	15	4	8[N], 7[C],
LEU	419	CD1	27	4	13[N], 14[C],
LEU	437	CD1	2	4	1[N], 1[C],
GLU	438	CD	6	4	5[O], 1[P],
GLU	438	OE2	6	4	6[O],
GLU	438	OE1	7	4	6[O], 1[P],
GLU	438	CG	4	4	4[O],
THR	439	OG1	1	4	1[O],
THR	440	OG1	17	4	13[O], 4[P],
THR	440	CG2	10	4	10[O],
Total = 112


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