Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: AN2_B_4(4U7O) / Model_22(4U7O/B) = [9.5]	Download	760.84	13.00	MLDLLKQTIFTRDFIFILILLGFILVVTLLLLENRRDNIQLKQINQKVKDLIAGDYSKVLDMQGGSEITNITNNLNDLSEVIRLTQENLEQESKRLNSILFYMTDGVLATNRRGQIIMINDTAKKQLGLVKEDVLNRSILELLKIEENYELRDLITQSPELLLDSQDINGEYLNLRVRFALIRRESGFISGLVAVLHDTTEQEKEERERRLFVSNVSHELRTPLTSVKSYLEALDEGALCETVAPDFIKVSLDETNRMMRMVTDLLHLSRIDNATSHLDVELINFTAFITFILNRFDKMKGQEKEKKYELVRDYPINSIWMEIDTDKMTQVVDNILNNAIKYSPDGGKITVRMKTTEDQMILSISDHGLGIPKQDLPRIFDRFYRVDRARSRAQGGTGLGLSIAKEIIKQHKGFIWAKSEYGKGSTFTIVLPYDKDAVKEEVWEDEVED
Complex: ATP_A_4(3SL2) / Model_6(3SL2/A) = [7.7]	Download	1162.93	16.77	MLDLLKQTIFTRDFIFILILLGFILVVTLLLLENRRDNIQLKQINQKVKDLIAGDYSKVLDMQGGSEITNITNNLNDLSEVIRLTQENLEQESKRLNSILFYMTDGVLATNRRGQIIMINDTAKKQLGLVKEDVLNRSILELLKIEENYELRDLITQSPELLLDSQDINGEYLNLRVRFALIRRESGFISGLVAVLHDTTEQEKEERERRLFVSNVSHELRTPLTSVKSYLEALDEGALCETVAPDFIKVSLDETNRMMRMVTDLLHLSRIDNATSHLDVELINFTAFITFILNRFDKMKGQEKEKKYELVRDYPINSIWMEIDTDKMTQVVDNILNNAIKYSPDGGKITVRMKTTEDQMILSISDHGLGIPKQDLPRIFDRFYRVDRARSRAQGGTGLGLSIAKEIIKQHKGFIWAKSEYGKGSTFTIVLPYDKDAVKEEVWEDEVED
Complex: ACP_A_3(5C93) / Model_52(5C93/A) = [7.2]	Download	1233.74	6.57	MLDLLKQTIFTRDFIFILILLGFILVVTLLLLENRRDNIQLKQINQKVKDLIAGDYSKVLDMQGGSEITNITNNLNDLSEVIRLTQENLEQESKRLNSILFYMTDGVLATNRRGQIIMINDTAKKQLGLVKEDVLNRSILELLKIEENYELRDLITQSPELLLDSQDINGEYLNLRVRFALIRRESGFISGLVAVLHDTTEQEKEERERRLFVSNVSHELRTPLTSVKSYLEALDEGALCETVAPDFIKVSLDETNRMMRMVTDLLHLSRIDNATSHLDVELINFTAFITFILNRFDKMKGQEKEKKYELVRDYPINSIWMEIDTDKMTQVVDNILNNAIKYSPDGGKITVRMKTTEDQMILSISDHGLGIPKQDLPRIFDRFYRVDRARSRAQGGTGLGLSIAKEIIKQHKGFIWAKSEYGKGSTFTIVLPYDKDAVKEEVWEDEVED
Complex: ADP_B_3(4ZKI) / Model_21(4ZKI/B) = [6.9]	Download	724.62	13.97	MLDLLKQTIFTRDFIFILILLGFILVVTLLLLENRRDNIQLKQINQKVKDLIAGDYSKVLDMQGGSEITNITNNLNDLSEVIRLTQENLEQESKRLNSILFYMTDGVLATNRRGQIIMINDTAKKQLGLVKEDVLNRSILELLKIEENYELRDLITQSPELLLDSQDINGEYLNLRVRFALIRRESGFISGLVAVLHDTTEQEKEERERRLFVSNVSHELRTPLTSVKSYLEALDEGALCETVAPDFIKVSLDETNRMMRMVTDLLHLSRIDNATSHLDVELINFTAFITFILNRFDKMKGQEKEKKYELVRDYPINSIWMEIDTDKMTQVVDNILNNAIKYSPDGGKITVRMKTTEDQMILSISDHGLGIPKQDLPRIFDRFYRVDRARSRAQGGTGLGLSIAKEIIKQHKGFIWAKSEYGKGSTFTIVLPYDKDAVKEEVWEDEVED
Consensus [pKd Mean = 7.82]	-	970 (s=229)	12 (s=3)	MLDLLKQTIFTRDFIFILILLGFILVVTLLLLENRRDNIQLKQINQKVKDLIAGDYSKVLDMQGGSEITNITNNLNDLSEVIRLTQENLEQESKRLNSILFYMTDGVLATNRRGQIIMINDTAKKQLGLVKEDVLNRSILELLKIEENYELRDLITQSPELLLDSQDINGEYLNLRVRFALIRRESGFISGLVAVLHDTTEQEKEERERRLFVSNVSHELRTPLTSVKSYLEALDEGALCETVAPDFIKVSLDETNRMMRMVTDLLHLSRIDNATSHLDVELINFTAFITFILNRFDKMKGQEKEKKYELVRDYPINSIWMEIDTDKMTQVVDNILNNAIKYSPDGGKITVRMKTTEDQMILSISDHGLGIPKQDLPRIFDRFYRVDRARSRAQGGTGLGLSIAKEIIKQHKGFIWAKSEYGKGSTFTIVLPYDKDAVKEEVWEDEVED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	218	NE2	18	4	13[O], 4[P], 1[N],
HIS	218	CE1	18	4	13[O], 1[N], 4[P],
HIS	218	CD2	16	4	1[N], 4[P], 11[O],
HIS	218	ND1	16	4	1[N], 4[P], 11[O],
HIS	218	CG	16	4	11[O], 4[P], 1[N],
GLU	219	OE2	3	4	3[O],
ARG	221	CZ	4	4	2[O], 1[P], 1[N],
ARG	221	CG	1	4	1[O],
ARG	221	CD	4	4	3[O], 1[P],
ARG	221	NE	3	4	3[O],
ARG	257	NE	1	4	1[O],
ARG	260	NE	1	4	1[O],
ASP	264	OD1	1	4	1[O],
ASP	264	OD2	4	4	2[O], 1[C], 1[P],
ASP	264	CG	1	4	1[O],
ASN	334	CG	35	4	9[P], 2[N], 21[O], 3[C],
ASN	334	ND2	29	4	3[C], 19[O], 1[N], 6[P],
ASN	334	OD1	33	4	3[C], 20[O], 2[N], 8[P],
ILE	335	CG1	13	4	4[O], 3[C], 6[N],
ILE	335	CG2	18	4	10[C], 8[N],
ASN	337	CG	13	4	2[P], 1[N], 9[O], 1[C],
ASN	337	OD1	4	4	2[O], 1[N], 1[P],
ASN	337	ND2	20	4	1[C], 14[O], 4[P], 1[N],
ASN	338	OD1	116	4	44[O], 41[C], 21[N], 10[P],
ASN	338	ND2	116	4	41[C], 44[O], 10[P], 21[N],
ASN	338	CG	116	4	10[P], 21[N], 44[O], 41[C],
LYS	341	CD	59	4	16[C], 28[O], 6[N], 9[P],
LYS	341	CE	68	4	6[N], 10[P], 18[C], 34[O],
LYS	341	CG	48	4	5[P], 7[N], 15[O], 21[C],
LYS	341	NZ	84	4	10[P], 8[N], 28[C], 38[O],
TYR	342	CZ	113	4	41[O], 41[C], 21[N], 10[P],
TYR	342	CD1	88	4	38[C], 24[O], 5[P], 21[N],
TYR	342	CG	88	4	21[N], 5[P], 38[C], 24[O],
TYR	342	CE2	114	4	21[N], 10[P], 42[O], 41[C],
TYR	342	CD2	105	4	21[N], 8[P], 35[O], 41[C],
TYR	342	CE1	101	4	7[P], 21[N], 33[O], 40[C],
SER	343	OG	15	4	7[C], 8[N],
PRO	344	CD	2	4	1[C], 1[N],
ILE	349	CG1	1	4	1[N],
ILE	364	CG2	3	4	3[N],
ASP	366	OD1	34	4	17[N], 17[C],
ASP	366	OD2	40	4	20[C], 20[N],
ASP	366	CG	34	4	17[N], 17[C],
LEU	369	CD2	7	4	4[N], 3[C],
LEU	369	CD1	18	4	6[N], 2[O], 10[C],
LEU	369	CG	17	4	7[N], 9[C], 1[O],
ILE	371	CG2	60	4	35[C], 9[O], 16[N],
ILE	371	CG1	67	4	20[N], 9[O], 38[C],
ILE	371	CD1	73	4	13[O], 40[C], 20[N],
PRO	372	CG	3	4	3[O],
PRO	372	CD	22	4	13[C], 4[O], 5[N],
ASP	375	OD2	4	4	4[O],
ASP	375	CG	3	4	3[O],
LEU	376	CD2	1	4	1[N],
ILE	379	CD1	72	4	3[P], 17[N], 13[O], 39[C],
ILE	379	CG1	62	4	34[C], 14[O], 3[P], 11[N],
ILE	379	CG2	76	4	40[C], 19[O], 3[P], 14[N],
PHE	380	CE1	8	4	1[N], 3[C], 4[O],
PHE	380	CG	6	4	4[O], 2[C],
PHE	380	CD2	1	4	1[C],
PHE	380	CZ	2	4	1[C], 1[N],
PHE	380	CD1	11	4	6[O], 4[C], 1[P],
PHE	383	CD1	2	4	2[O],
PHE	383	CE1	1	4	1[O],
TYR	384	CE2	38	4	3[N], 1[P], 15[O], 19[C],
TYR	384	CZ	32	4	18[C], 13[O], 1[N],
TYR	384	CE1	24	4	1[N], 10[O], 13[C],
TYR	384	CD2	42	4	19[C], 18[O], 3[N], 2[P],
TYR	384	CD1	30	4	14[C], 14[O], 1[N], 1[P],
TYR	384	CG	40	4	1[P], 1[N], 19[O], 19[C],
ARG	385	CD	69	4	19[C], 39[O], 1[N], 10[P],
ARG	385	NE	50	4	13[C], 29[O], 7[P], 1[N],
ARG	385	CG	72	4	9[P], 3[N], 19[C], 41[O],
ARG	385	CZ	27	4	15[O], 8[C], 3[P], 1[N],
VAL	386	CG2	55	4	12[N], 14[O], 29[C],
VAL	386	CG1	57	4	1[P], 9[N], 30[C], 17[O],
ASP	387	OD2	1	4	1[O],
ASP	387	CG	2	4	2[O],
ASP	387	OD1	4	4	4[O],
ARG	388	CD	6	4	1[N], 2[C], 3[O],
ARG	388	CG	4	4	2[C], 2[O],
ARG	388	NE	6	4	3[O], 3[C],
ARG	388	CZ	15	4	1[P], 2[N], 5[C], 7[O],
GLN	394	NE2	1	4	1[N],
THR	397	OG1	37	4	2[C], 25[O], 1[N], 9[P],
THR	397	CG2	27	4	19[O], 1[C], 6[P], 1[N],
LEU	399	CG	26	4	18[O], 8[P],
LEU	399	CD2	12	4	1[P], 11[O],
LEU	399	CD1	17	4	4[P], 13[O],
LEU	401	CD2	80	4	12[N], 7[P], 35[C], 26[O],
LEU	401	CD1	107	4	9[P], 21[N], 41[C], 36[O],
LEU	401	CG	97	4	37[C], 37[O], 13[N], 10[P],
SER	402	OG	23	4	15[O], 4[C], 4[P],
ILE	403	CD1	9	4	1[P], 8[O],
ILE	403	CG1	6	4	6[O],
SER	419	OG	34	4	17[C], 1[O], 16[N],
TYR	421	CD1	1	4	1[C],
SER	425	OG	47	4	20[N], 2[O], 25[C],
PHE	427	CE2	72	4	3[P], 20[N], 15[O], 34[C],
PHE	427	CD2	42	4	5[O], 18[C], 19[N],
PHE	427	CD1	46	4	23[C], 3[O], 20[N],
PHE	427	CE1	63	4	20[N], 32[C], 11[O],
PHE	427	CZ	80	4	4[P], 20[N], 40[C], 16[O],
PHE	427	CG	33	4	16[N], 17[C],
Total = 104


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