Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: NAD_B_18(4WUO) / Model_40(4WUO/B) = [8.1]	Download	1566.89	9.38	MAKKIVALVGDGIGPEIMEAGLEVLEALAEKTGFDYEIDRRPFGGADIDAAGPPLPDETLKASREADAILLVAIGSPQYDGVAVRPEQGLMALRKELNLYANIRPVKIFDSLKYLSPLKPERISGVDFVVVRELTGEIYFGDHILEERKARDINDYSYEEVERIIRKAFEIARNRRKIVTSIDKQNVLATSKLWRKVAEEVAQDFPDVTLEHQLVDSAAMLMITNPAKFDVIVTENLFGDILSDESSVLSGTLGVMPSASHSENGPSLYEPIHGSAPDIAGQGIANPISMILSVVMMLRDSFGRYEDTERIKRAVETSLAAGILTRDIGGQASTKEMMEAIIARL
Complex: IPM_A_5(1A05) / Model_162(1A05/A) = [3.6]	Download	586.13	2.29	MAKKIVALVGDGIGPEIMEAGLEVLEALAEKTGFDYEIDRRPFGGADIDAAGPPLPDETLKASREADAILLVAIGSPQYDGVAVRPEQGLMALRKELNLYANIRPVKIFDSLKYLSPLKPERISGVDFVVVRELTGEIYFGDHILEERKARDINDYSYEEVERIIRKAFEIARNRRKIVTSIDKQNVLATSKLWRKVAEEVAQDFPDVTLEHQLVDSAAMLMITNPAKFDVIVTENLFGDILSDESSVLSGTLGVMPSASHSENGPSLYEPIHGSAPDIAGQGIANPISMILSVVMMLRDSFGRYEDTERIKRAVETSLAAGILTRDIGGQASTKEMMEAIIARL
Complex: 48Y_A_2(5HN4) / Model_95(5HN4/A) = [3.4]	Download	833.60	8.11	MAKKIVALVGDGIGPEIMEAGLEVLEALAEKTGFDYEIDRRPFGGADIDAAGPPLPDETLKASREADAILLVAIGSPQYDGVAVRPEQGLMALRKELNLYANIRPVKIFDSLKYLSPLKPERISGVDFVVVRELTGEIYFGDHILEERKARDINDYSYEEVERIIRKAFEIARNRRKIVTSIDKQNVLATSKLWRKVAEEVAQDFPDVTLEHQLVDSAAMLMITNPAKFDVIVTENLFGDILSDESSVLSGTLGVMPSASHSENGPSLYEPIHGSAPDIAGQGIANPISMILSVVMMLRDSFGRYEDTERIKRAVETSLAAGILTRDIGGQASTKEMMEAIIARL
Complex: ICT_A_2(5HN5) / Model_94(5HN5/A) = [3.2]	Download	789.40	8.11	MAKKIVALVGDGIGPEIMEAGLEVLEALAEKTGFDYEIDRRPFGGADIDAAGPPLPDETLKASREADAILLVAIGSPQYDGVAVRPEQGLMALRKELNLYANIRPVKIFDSLKYLSPLKPERISGVDFVVVRELTGEIYFGDHILEERKARDINDYSYEEVERIIRKAFEIARNRRKIVTSIDKQNVLATSKLWRKVAEEVAQDFPDVTLEHQLVDSAAMLMITNPAKFDVIVTENLFGDILSDESSVLSGTLGVMPSASHSENGPSLYEPIHGSAPDIAGQGIANPISMILSVVMMLRDSFGRYEDTERIKRAVETSLAAGILTRDIGGQASTKEMMEAIIARL
Consensus [pKd Mean = 4.58]	-	944 (s=371)	6 (s=2)	MAKKIVALVGDGIGPEIMEAGLEVLEALAEKTGFDYEIDRRPFGGADIDAAGPPLPDETLKASREADAILLVAIGSPQYDGVAVRPEQGLMALRKELNLYANIRPVKIFDSLKYLSPLKPERISGVDFVVVRELTGEIYFGDHILEERKARDINDYSYEEVERIIRKAFEIARNRRKIVTSIDKQNVLATSKLWRKVAEEVAQDFPDVTLEHQLVDSAAMLMITNPAKFDVIVTENLFGDILSDESSVLSGTLGVMPSASHSENGPSLYEPIHGSAPDIAGQGIANPISMILSVVMMLRDSFGRYEDTERIKRAVETSLAAGILTRDIGGQASTKEMMEAIIARL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	11	OD2	4	4	2[O], 2[C],
ILE	13	CD1	19	4	5[O], 5[N], 8[C], 1[P],
ILE	13	CG1	18	4	7[C], 1[P], 5[N], 5[O],
ILE	13	CG2	14	4	7[C], 2[O], 5[N],
ILE	17	CG2	7	4	4[C], 3[N],
ILE	17	CG1	2	4	1[C], 1[N],
ILE	17	CD1	5	4	3[N], 2[C],
PHE	43	CE2	3	4	1[C], 1[N], 1[O],
PHE	43	CD2	1	4	1[O],
PHE	43	CZ	1	4	1[O],
LEU	71	CD2	3	4	1[N], 1[O], 1[C],
LEU	71	CD1	3	4	1[C], 1[O], 1[N],
LEU	71	CG	3	4	1[N], 1[O], 1[C],
VAL	72	CG1	1	4	1[O],
ILE	74	CG1	17	4	10[C], 2[N], 5[O],
ILE	74	CD1	16	4	2[N], 4[O], 10[C],
ILE	74	CG2	11	4	2[N], 3[O], 6[C],
SER	76	OG	13	4	6[O], 7[C],
PRO	77	CD	6	4	3[O], 3[C],
PRO	77	CG	1	4	1[O],
TYR	79	CE2	4	4	1[C], 3[O],
TYR	79	CG	1	4	1[O],
TYR	79	CE1	1	4	1[O],
TYR	79	CZ	4	4	3[O], 1[C],
TYR	79	CD2	2	4	1[O], 1[C],
ASP	80	OD1	6	4	2[O], 4[C],
ASP	80	CG	4	4	2[O], 2[C],
ASP	80	OD2	3	4	2[C], 1[O],
ARG	85	CG	3	4	2[O], 1[C],
ARG	85	CZ	5	4	3[C], 2[O],
ARG	85	NE	3	4	1[C], 2[O],
PRO	86	CD	12	4	7[O], 5[C],
PRO	86	CG	22	4	10[O], 12[C],
GLU	87	CD	21	4	15[C], 1[N], 5[O],
GLU	87	OE1	18	4	12[C], 5[O], 1[N],
GLU	87	OE2	20	4	14[C], 5[O], 1[N],
GLU	87	CG	26	4	17[C], 2[N], 7[O],
GLN	88	CD	1	4	1[C],
GLN	88	CG	1	4	1[C],
GLN	88	NE2	2	4	2[C],
LEU	90	CG	45	4	2[N], 19[O], 24[C],
LEU	90	CD2	48	4	20[O], 2[N], 26[C],
LEU	90	CD1	31	4	22[C], 1[N], 8[O],
MET	91	CE	23	4	10[O], 13[C],
MET	91	CG	28	4	16[C], 12[O],
MET	91	SD	27	4	12[O], 15[C],
ARG	94	CD	29	4	16[C], 12[O], 1[N],
ARG	94	CZ	42	4	22[C], 1[N], 19[O],
ARG	94	NE	36	4	16[O], 1[N], 19[C],
ARG	94	CG	11	4	5[C], 6[O],
ASN	102	CG	12	4	3[C], 9[O],
ASN	102	ND2	18	4	9[O], 9[C],
ASN	102	OD1	12	4	3[C], 9[O],
ARG	104	CZ	31	4	15[O], 1[N], 15[C],
ARG	104	NE	25	4	12[O], 1[N], 12[C],
ARG	104	CD	11	4	8[O], 3[C],
ARG	104	CG	9	4	6[O], 3[C],
ARG	132	CG	8	4	1[C], 7[O],
ARG	132	CD	25	4	13[O], 12[C],
ARG	132	CZ	31	4	16[C], 15[O],
ARG	132	NE	27	4	15[O], 12[C],
LEU	134	CG	6	4	2[C], 4[O],
LEU	134	CD2	10	4	2[C], 8[O],
LEU	134	CD1	8	4	4[O], 4[C],
ILE	138	CD1	3	4	1[C], 2[O],
TYR	139	CE2	38	4	19[C], 19[O],
TYR	139	CE1	28	4	16[C], 12[O],
TYR	139	CD1	12	4	6[O], 6[C],
TYR	139	CZ	36	4	17[O], 19[C],
TYR	139	CD2	26	4	10[O], 16[C],
TYR	139	CG	15	4	9[C], 6[O],
PHE	140	CE2	1	4	1[O],
PHE	140	CZ	1	4	1[O],
ASN	236	OD1	21	4	12[O], 9[C],
ASN	236	CG	9	4	3[C], 6[O],
ASN	236	ND2	9	4	3[C], 6[O],
LEU	237	CD1	9	4	7[O], 2[C],
LEU	237	CG	2	4	2[O],
ASP	240	CG	36	4	20[C], 16[O],
ASP	240	OD2	37	4	17[O], 20[C],
ASP	240	OD1	41	4	18[O], 23[C],
SER	243	OG	13	4	9[O], 4[C],
ASP	244	OD1	31	4	15[C], 1[P], 15[O],
ASP	244	CG	27	4	14[O], 11[C], 2[P],
ASP	244	OD2	29	4	12[C], 2[P], 15[O],
SER	247	OG	1	4	1[O],
THR	252	CG2	7	4	3[N], 4[C],
THR	252	OG1	13	4	1[O], 5[N], 7[C],
LEU	253	CG	23	4	11[C], 1[P], 5[N], 6[O],
LEU	253	CD2	31	4	5[N], 11[O], 2[P], 13[C],
LEU	253	CD1	17	4	8[C], 1[P], 2[N], 6[O],
SER	258	OG	8	4	5[O], 1[N], 2[C],
SER	260	OG	3	4	3[O],
LEU	268	CD2	1	4	1[N],
GLU	270	OE2	34	4	1[N], 13[O], 20[C],
GLU	270	OE1	30	4	10[O], 1[N], 19[C],
GLU	270	CD	23	4	10[O], 1[N], 12[C],
GLU	270	CG	14	4	7[O], 1[N], 6[C],
PRO	271	CG	4	4	3[N], 1[C],
PRO	271	CD	2	4	1[C], 1[N],
ILE	272	CG2	14	4	1[N], 7[O], 6[C],
ILE	272	CD1	7	4	5[O], 2[C],
ILE	272	CG1	10	4	7[O], 3[C],
HIS	273	CD2	16	4	1[P], 6[C], 4[O], 5[N],
HIS	273	CG	27	4	1[P], 15[C], 5[O], 6[N],
HIS	273	NE2	14	4	2[O], 5[N], 6[C], 1[P],
HIS	273	ND1	29	4	14[C], 1[P], 7[N], 7[O],
HIS	273	CE1	19	4	6[N], 3[O], 1[P], 9[C],
SER	275	OG	25	4	11[C], 2[P], 1[N], 11[O],
PRO	277	CG	20	4	2[P], 7[C], 10[O], 1[N],
PRO	277	CD	30	4	2[P], 12[C], 13[O], 3[N],
ASP	278	OD2	22	4	7[O], 3[N], 10[C], 2[P],
ASP	278	OD1	27	4	3[N], 11[O], 2[P], 11[C],
ASP	278	CG	22	4	3[N], 8[O], 2[P], 9[C],
ILE	279	CG1	19	4	5[O], 5[N], 9[C],
ILE	279	CD1	18	4	9[C], 5[N], 4[O],
ILE	279	CG2	16	4	4[N], 3[O], 9[C],
ILE	284	CD1	4	4	1[O], 2[N], 1[C],
ILE	284	CG1	4	4	2[N], 2[C],
ASN	286	CG	8	4	4[C], 4[N],
ASN	286	OD1	6	4	3[N], 3[C],
ASN	286	ND2	7	4	3[N], 4[C],
PRO	287	CG	2	4	2[N],
PRO	287	CD	4	4	2[N], 2[C],
ILE	288	CG1	1	4	1[N],
SER	289	OG	7	4	4[C], 3[N],
ASP	327	OD2	12	4	6[C], 1[O], 5[N],
ASP	327	CG	12	4	5[N], 1[O], 6[C],
ASP	327	OD1	10	4	5[C], 5[N],
THR	334	OG1	2	4	2[N],
MET	337	CE	1	4	1[N],
Total = 131


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