Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: NAD_E_5(2O4C) / Model_3(2O4C/A) = [10.0]	Download	1634.73	26.05	MKIVADENLAFTDYFFSEFGDIQHKAGRTLTHTDVQDAEALLVRSVTAVNESLIQNTALKYVGSATIGTDHLDIQALEKQGITWANAAGCNAQAVAEYVITALLHLDASLLEQQEKFTLGIVGLGNVGKRLAYMAQLLGWKVIGFDPFVQLDSIENVSFQTLLQQANAVSIHVPLTKKGEHATYHLFDEKAFAALQPNTILINSARGPVVKEAALIEDIQCTQRKVVLDVFEHEPVISEGLLNMLALATPHIAGYSLEGKARGTQMIYEAFCQKFGYDINKRFETQLPACEDYFSGHDLKAVLKQKLSQIYDIAQYDANIRACVKEGKVEQKAFDLLRKNYPLRREWAAHGGPQA
Consensus [pKd Mean = 10.00]	-	1634 (s=0)	26 (s=0)	MKIVADENLAFTDYFFSEFGDIQHKAGRTLTHTDVQDAEALLVRSVTAVNESLIQNTALKYVGSATIGTDHLDIQALEKQGITWANAAGCNAQAVAEYVITALLHLDASLLEQQEKFTLGIVGLGNVGKRLAYMAQLLGWKVIGFDPFVQLDSIENVSFQTLLQQANAVSIHVPLTKKGEHATYHLFDEKAFAALQPNTILINSARGPVVKEAALIEDIQCTQRKVVLDVFEHEPVISEGLLNMLALATPHIAGYSLEGKARGTQMIYEAFCQKFGYDINKRFETQLPACEDYFSGHDLKAVLKQKLSQIYDIAQYDANIRACVKEGKVEQKAFDLLRKNYPLRREWAAHGGPQA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	67	CD1	17	1	5[O], 10[C], 2[N],
ILE	67	CG1	15	1	2[N], 9[C], 4[O],
ILE	67	CG2	16	1	4[O], 10[C], 2[N],
THR	69	OG1	1	1	1[O],
ASP	70	OD1	1	1	1[O],
ASN	86	ND2	5	1	1[P], 4[O],
CYS	90	SG	1	1	1[C],
ASN	91	ND2	16	1	5[O], 8[C], 1[P], 2[N],
ASN	91	CG	16	1	2[N], 1[P], 8[C], 5[O],
ASN	91	OD1	18	1	9[C], 7[O], 1[N], 1[P],
VAL	95	CG2	18	1	2[N], 1[P], 10[C], 5[O],
VAL	95	CG1	16	1	10[C], 4[O], 2[N],
TYR	98	CE1	2	1	1[O], 1[N],
TYR	98	CZ	3	1	1[N], 1[C], 1[O],
TYR	98	CD1	3	1	1[N], 1[C], 1[O],
TYR	98	CE2	3	1	1[O], 1[C], 1[N],
TYR	98	CD2	3	1	1[O], 1[C], 1[N],
TYR	98	CG	3	1	1[N], 1[C], 1[O],
VAL	122	CG2	5	1	3[C], 2[N],
VAL	122	CG1	12	1	5[N], 6[C], 1[O],
LEU	124	CG	10	1	3[O], 6[C], 1[N],
LEU	124	CD2	4	1	1[C], 2[O], 1[N],
LEU	124	CD1	2	1	1[O], 1[N],
ASN	126	OD1	11	1	2[P], 8[O], 1[C],
ASN	126	CG	13	1	8[O], 3[C], 2[P],
ASN	126	ND2	13	1	2[P], 4[C], 7[O],
VAL	127	CG2	26	1	10[O], 12[C], 2[P], 2[N],
VAL	127	CG1	20	1	6[O], 11[C], 1[P], 2[N],
LYS	129	CD	1	1	1[O],
ARG	130	CD	1	1	1[O],
ARG	130	CZ	1	1	1[O],
PHE	145	CZ	9	1	5[N], 4[C],
PHE	145	CD2	11	1	6[C], 5[N],
PHE	145	CE2	11	1	5[N], 6[C],
PHE	145	CG	8	1	4[C], 4[N],
PHE	145	CE1	7	1	3[N], 4[C],
PHE	145	CD1	7	1	4[C], 3[N],
ASP	146	OD2	21	1	10[C], 6[O], 4[N], 1[P],
ASP	146	OD1	19	1	5[N], 10[C], 4[O],
ASP	146	CG	19	1	5[N], 4[O], 10[C],
PRO	147	CG	13	1	5[N], 7[C], 1[O],
PRO	147	CD	17	1	9[C], 3[O], 5[N],
PHE	148	CD1	9	1	2[O], 5[C], 2[N],
PHE	148	CE1	5	1	2[O], 3[C],
PHE	148	CD2	14	1	8[C], 4[O], 2[N],
PHE	148	CE2	8	1	2[O], 5[C], 1[N],
PHE	148	CZ	4	1	2[O], 2[C],
PHE	148	CG	13	1	3[N], 7[C], 3[O],
VAL	149	CG1	5	1	3[C], 2[O],
VAL	149	CG2	13	1	4[O], 7[C], 2[N],
ASP	152	OD2	1	1	1[O],
PHE	159	CD2	1	1	1[N],
PHE	159	CG	4	1	2[C], 2[N],
PHE	159	CD1	5	1	3[N], 2[C],
PHE	159	CE1	4	1	2[C], 2[N],
ILE	171	CG2	8	1	2[N], 2[O], 4[C],
HIS	172	CE1	11	1	2[N], 6[C], 3[O],
HIS	172	CG	18	1	1[N], 1[P], 9[C], 7[O],
HIS	172	NE2	4	1	2[C], 2[O],
HIS	172	ND1	19	1	2[N], 1[P], 11[C], 5[O],
HIS	172	CD2	5	1	2[C], 3[O],
VAL	173	CG1	23	1	5[N], 5[O], 13[C],
VAL	173	CG2	21	1	5[N], 13[C], 3[O],
PRO	174	CG	33	1	14[C], 12[O], 5[N], 2[P],
PRO	174	CD	35	1	15[C], 13[O], 5[N], 2[P],
LEU	175	CG	1	1	1[O],
LEU	175	CD2	1	1	1[O],
LEU	175	CD1	1	1	1[O],
THR	176	OG1	7	1	4[C], 3[N],
THR	176	CG2	4	1	2[N], 2[C],
HIS	181	CD2	11	1	5[N], 1[O], 5[C],
HIS	181	CE1	7	1	4[C], 3[N],
HIS	181	CG	11	1	1[O], 5[C], 5[N],
HIS	181	ND1	10	1	5[C], 5[N],
HIS	181	NE2	7	1	3[N], 4[C],
THR	183	CG2	13	1	5[N], 7[C], 1[O],
THR	183	OG1	12	1	2[O], 5[C], 5[N],
LEU	186	CG	8	1	4[C], 4[N],
LEU	186	CD2	10	1	5[C], 5[N],
LEU	186	CD1	8	1	4[C], 4[N],
ASN	203	OD1	6	1	1[N], 3[C], 2[O],
SER	204	OG	13	1	9[C], 2[O], 2[N],
ARG	206	NE	9	1	1[N], 3[O], 5[C],
ARG	206	CZ	5	1	2[O], 3[C],
ARG	206	CD	15	1	2[N], 4[O], 9[C],
ARG	206	CG	14	1	4[O], 8[C], 2[N],
VAL	209	CG2	3	1	2[C], 1[O],
VAL	209	CG1	1	1	1[O],
ASP	229	OD2	9	1	6[C], 1[O], 2[N],
ASP	229	CG	6	1	1[N], 4[C], 1[O],
ASP	229	OD1	5	1	1[N], 3[C], 1[O],
VAL	230	CG2	8	1	2[O], 4[C], 2[N],
VAL	230	CG1	16	1	4[O], 10[C], 2[N],
GLU	234	OE1	1	1	1[N],
GLU	234	OE2	1	1	1[N],
THR	249	OG1	1	1	1[N],
HIS	251	NE2	15	1	9[C], 4[O], 2[N],
HIS	251	CE1	14	1	2[N], 8[C], 4[O],
HIS	251	ND1	9	1	2[N], 2[O], 5[C],
HIS	251	CD2	13	1	2[N], 8[C], 3[O],
HIS	251	CG	9	1	2[O], 5[C], 2[N],
ILE	252	CD1	3	1	1[N], 1[O], 1[C],
ILE	252	CG1	3	1	1[C], 1[O], 1[N],
ILE	252	CG2	3	1	1[O], 1[C], 1[N],
TYR	255	CD1	6	1	1[O], 4[C], 1[N],
TYR	255	CE1	5	1	3[C], 1[O], 1[N],
TYR	255	CE2	1	1	1[O],
TYR	255	CG	3	1	1[O], 2[C],
TYR	255	CD2	1	1	1[O],
TYR	255	CZ	2	1	1[O], 1[C],
ARG	338	NE	3	1	1[O], 1[C], 1[N],
ARG	338	CZ	3	1	1[C], 1[O], 1[N],
ARG	344	CZ	1	1	1[O],
Total = 113


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