Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAD_B_5(5U4Q) / Model_48(5U4Q/B) = [12.1]	Download	1098.17	22.87	MRHIELKNKIVFVTGVAGFIGSNLTKRLFADIEGVKVVGIDNMNDYYDVRLKEARLEELFKFENFVFVKGNLADKAVITAIFEEHHPNIVVNLGAQAGVRYSIINPDAYIEGNMIGFYNILEACRHYPVEHLVYASSSSVYGSNKKIPYSTDDKVDNPVSLYAATKKSNELMTHAYSKLYNIPSTGLRFFTVYGPAGRPDMAYFGFTNKLLKGETIQIFNYGNCKRDFTYIDDIVEGVIRIMQGAPEKQTGEDGLPVPPYAVYNIGNHNPENLLDFVQILLEELIRAGVLPEDYDFEAHKELVPMQPGDVPVTYADTEALERDYGFKPATPLRTGLRKFAEWYKEFYMSETV
Consensus [pKd Mean = 12.10]	-	1098 (s=0)	22 (s=0)	MRHIELKNKIVFVTGVAGFIGSNLTKRLFADIEGVKVVGIDNMNDYYDVRLKEARLEELFKFENFVFVKGNLADKAVITAIFEEHHPNIVVNLGAQAGVRYSIINPDAYIEGNMIGFYNILEACRHYPVEHLVYASSSSVYGSNKKIPYSTDDKVDNPVSLYAATKKSNELMTHAYSKLYNIPSTGLRFFTVYGPAGRPDMAYFGFTNKLLKGETIQIFNYGNCKRDFTYIDDIVEGVIRIMQGAPEKQTGEDGLPVPPYAVYNIGNHNPENLLDFVQILLEELIRAGVLPEDYDFEAHKELVPMQPGDVPVTYADTEALERDYGFKPATPLRTGLRKFAEWYKEFYMSETV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	12	CZ	1	1	1[C],
THR	14	CG2	3	1	1[C], 2[N],
THR	14	OG1	15	1	10[C], 3[N], 2[O],
VAL	16	CG1	2	1	1[O], 1[C],
PHE	19	CZ	8	1	4[O], 2[C], 1[P], 1[N],
PHE	19	CD2	18	1	2[P], 5[C], 2[N], 9[O],
PHE	19	CD1	11	1	7[O], 1[N], 2[P], 1[C],
PHE	19	CG	15	1	8[O], 4[C], 2[P], 1[N],
PHE	19	CE2	14	1	1[N], 5[C], 2[P], 6[O],
PHE	19	CE1	7	1	4[O], 1[C], 1[P], 1[N],
ILE	20	CG1	25	1	9[O], 2[N], 2[P], 12[C],
ILE	20	CD1	26	1	2[P], 12[C], 2[N], 10[O],
ILE	20	CG2	17	1	6[O], 2[N], 1[P], 8[C],
ASN	23	ND2	1	1	1[O],
LEU	24	CD1	4	1	2[C], 2[O],
ILE	40	CD1	6	1	4[C], 2[N],
ILE	40	CG2	2	1	1[N], 1[C],
ILE	40	CG1	6	1	2[N], 4[C],
ASP	41	CG	21	1	1[P], 10[C], 4[N], 6[O],
ASP	41	OD2	23	1	4[N], 10[C], 1[P], 8[O],
ASP	41	OD1	22	1	1[P], 10[C], 5[N], 6[O],
ASN	42	CG	17	1	3[O], 9[C], 5[N],
ASN	42	ND2	15	1	2[O], 8[C], 5[N],
ASN	42	OD1	18	1	10[C], 5[N], 3[O],
MET	43	CG	5	1	2[C], 1[N], 2[O],
MET	43	SD	5	1	2[O], 3[C],
MET	43	CE	2	1	2[O],
ASN	44	CG	19	1	10[C], 5[N], 4[O],
ASN	44	OD1	19	1	1[P], 9[C], 4[N], 5[O],
ASN	44	ND2	21	1	5[O], 10[C], 1[P], 5[N],
TYR	46	CD1	1	1	1[O],
TYR	46	CE2	4	1	1[P], 3[O],
TYR	46	CZ	1	1	1[O],
TYR	46	CG	6	1	2[O], 1[P], 3[C],
TYR	46	CE1	1	1	1[O],
TYR	46	CD2	10	1	5[O], 4[C], 1[P],
TYR	47	CD2	14	1	8[O], 2[P], 4[C],
TYR	47	CG	9	1	6[O], 2[C], 1[P],
TYR	47	CE2	17	1	5[C], 2[P], 10[O],
TYR	47	CE1	13	1	4[C], 2[P], 7[O],
TYR	47	CD1	9	1	1[P], 2[C], 6[O],
TYR	47	CZ	16	1	2[P], 5[C], 9[O],
VAL	49	CG2	1	1	1[O],
VAL	49	CG1	1	1	1[O],
LEU	51	CD2	1	1	1[O],
LEU	51	CG	1	1	1[O],
LYS	52	NZ	19	1	7[O], 8[C], 1[P], 3[N],
LYS	52	CG	12	1	1[P], 5[C], 6[O],
LYS	52	CE	17	1	7[O], 2[N], 1[P], 7[C],
LYS	52	CD	15	1	6[O], 1[N], 1[P], 7[C],
ARG	55	CD	5	1	4[O], 1[P],
ARG	55	CG	2	1	2[O],
ARG	55	NE	6	1	2[P], 4[O],
ARG	55	CZ	12	1	3[C], 2[P], 7[O],
PHE	67	CZ	1	1	1[N],
PHE	67	CE1	1	1	1[N],
LYS	69	CG	2	1	1[C], 1[N],
ASN	71	OD1	12	1	6[C], 5[N], 1[O],
ASN	71	ND2	8	1	4[C], 4[N],
ASN	71	CG	10	1	5[N], 5[C],
LEU	72	CD2	12	1	1[O], 6[C], 5[N],
LEU	72	CG	12	1	6[C], 5[N], 1[O],
LEU	72	CD1	14	1	1[O], 8[C], 5[N],
ILE	78	CD1	3	1	1[N], 2[C],
ILE	78	CG1	1	1	1[N],
ASN	92	CG	2	1	1[C], 1[O],
ASN	92	ND2	1	1	1[O],
ASN	92	OD1	5	1	3[C], 2[O],
LEU	93	CD1	12	1	1[P], 6[C], 5[O],
LEU	93	CG	17	1	7[O], 1[N], 8[C], 1[P],
LEU	93	CD2	18	1	8[O], 1[N], 8[C], 1[P],
GLN	96	CD	7	1	1[O], 4[C], 2[N],
GLN	96	NE2	6	1	1[P], 2[C], 2[N], 1[O],
GLN	96	OE1	14	1	3[O], 8[C], 3[N],
GLN	96	CG	5	1	1[O], 2[C], 2[N],
VAL	99	CG2	3	1	3[C],
TYR	109	CE2	1	1	1[O],
TYR	109	CD2	1	1	1[O],
GLU	111	OE1	5	1	2[C], 3[N],
GLU	111	CG	5	1	2[C], 3[N],
GLU	111	CD	5	1	3[N], 2[C],
GLU	111	OE2	6	1	3[N], 3[C],
ASN	113	CG	6	1	2[O], 3[C], 1[N],
ASN	113	ND2	4	1	2[C], 2[O],
ASN	113	OD1	11	1	3[N], 6[C], 2[O],
SER	136	OG	1	1	1[C],
SER	137	OG	10	1	7[C], 1[N], 2[O],
SER	138	OG	3	1	3[C],
SER	139	OG	3	1	1[O], 2[C],
TYR	162	CE2	12	1	8[C], 1[N], 3[O],
TYR	162	CZ	15	1	4[O], 1[N], 10[C],
TYR	162	CD2	7	1	1[O], 1[N], 5[C],
TYR	162	CD1	8	1	2[O], 5[C], 1[N],
TYR	162	CE1	14	1	9[C], 1[N], 4[O],
TYR	162	CG	4	1	3[C], 1[O],
THR	165	OG1	1	1	1[O],
LYS	166	CE	15	1	4[O], 1[N], 10[C],
LYS	166	CD	10	1	1[N], 6[C], 3[O],
LYS	166	NZ	13	1	4[O], 8[C], 1[N],
LYS	166	CG	9	1	3[O], 1[N], 5[C],
ASN	169	CG	1	1	1[O],
ASN	169	OD1	2	1	2[O],
PHE	189	CD2	20	1	6[O], 11[C], 1[P], 2[N],
PHE	189	CZ	17	1	4[O], 11[C], 2[N],
PHE	189	CG	19	1	6[O], 2[N], 11[C],
PHE	189	CE2	19	1	5[O], 2[N], 1[P], 11[C],
PHE	189	CE1	16	1	3[O], 11[C], 2[N],
PHE	189	CD1	18	1	5[O], 2[N], 11[C],
PHE	190	CD1	2	1	2[C],
PHE	190	CG	2	1	2[C],
THR	191	CG2	6	1	4[C], 1[N], 1[O],
THR	191	OG1	6	1	1[N], 4[C], 1[O],
VAL	192	CG2	16	1	5[O], 2[N], 1[P], 8[C],
VAL	192	CG1	12	1	4[O], 2[N], 5[C], 1[P],
ARG	198	CG	17	1	8[O], 1[N], 2[P], 6[C],
ARG	198	NE	24	1	9[O], 2[N], 2[P], 11[C],
ARG	198	CZ	26	1	2[P], 12[C], 2[N], 10[O],
ARG	198	CD	26	1	2[P], 12[C], 2[N], 10[O],
PRO	199	CD	3	1	1[P], 2[O],
PRO	199	CG	1	1	1[O],
ASP	200	CG	5	1	1[P], 4[O],
ASP	200	OD2	5	1	1[P], 4[O],
ASP	200	OD1	7	1	4[O], 1[N], 2[P],
MET	201	CE	11	1	2[O], 2[N], 6[C], 1[P],
MET	201	SD	16	1	2[N], 6[C], 2[P], 6[O],
MET	201	CG	9	1	1[N], 4[C], 1[P], 3[O],
ILE	231	CD1	4	1	1[N], 1[C], 2[O],
ILE	234	CG1	3	1	1[O], 1[C], 1[N],
ILE	234	CG2	2	1	1[N], 1[C],
ILE	234	CD1	3	1	1[O], 2[C],
ILE	265	CG2	3	1	3[C],
Total = 131


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