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_X_4(1U8X) / Model_22(1U8X/X) = [8.1]	Download	1348.94	13.18	MMMKKQIITIAGGGSTYTPGIVQAILNNEKRLPLSEIRLYDIDEERNMDMYLIVKFMLKRKGFSNIRIRATDDPKLAFTGCDFVFSQIRVGGLEMREKDEKIPLKHGLVGQETCGLGGFAYGMRSIKGLLEIVDHIQDYAPKAWILNYTNPESIVSEAVRRKYPNVKMINACDMTISIEETIAVNYGYDRKNWIVTYYGLNHFGWYTSIYDKELQREIMPEIIEKLITKEMQVADFNIGDKTWQKTFQMMSVITKNFPSNIPNNYLEYYLYPDMVVEHTDKEYTRANMVMDGREKNTKEMADKIRRGIVEEVLNFNFGEHGQYIVDIAISLLNDDRRRFMLIVPNQGAIPNLRSDAVVEIPAYVGATGVEPITLRKPISDFHKGLMEAQVAVEKLLVDAYFEGSYQKALQAFTLNQTVPNARVAKKILDEMIKVNKKYWPALK
Consensus [pKd Mean = 8.10]	-	1348 (s=0)	13 (s=0)	MMMKKQIITIAGGGSTYTPGIVQAILNNEKRLPLSEIRLYDIDEERNMDMYLIVKFMLKRKGFSNIRIRATDDPKLAFTGCDFVFSQIRVGGLEMREKDEKIPLKHGLVGQETCGLGGFAYGMRSIKGLLEIVDHIQDYAPKAWILNYTNPESIVSEAVRRKYPNVKMINACDMTISIEETIAVNYGYDRKNWIVTYYGLNHFGWYTSIYDKELQREIMPEIIEKLITKEMQVADFNIGDKTWQKTFQMMSVITKNFPSNIPNNYLEYYLYPDMVVEHTDKEYTRANMVMDGREKNTKEMADKIRRGIVEEVLNFNFGEHGQYIVDIAISLLNDDRRRFMLIVPNQGAIPNLRSDAVVEIPAYVGATGVEPITLRKPISDFHKGLMEAQVAVEKLLVDAYFEGSYQKALQAFTLNQTVPNARVAKKILDEMIKVNKKYWPALK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	15	OG	27	1	11[C], 12[O], 2[P], 2[N],
THR	16	CG2	12	1	2[P], 7[O], 3[C],
THR	16	OG1	14	1	4[C], 8[O], 2[P],
TYR	17	CE2	13	1	3[O], 8[C], 1[N], 1[P],
TYR	17	CZ	13	1	1[P], 1[N], 8[C], 3[O],
TYR	17	CD1	17	1	1[N], 1[P], 6[O], 9[C],
TYR	17	CD2	18	1	6[O], 10[C], 1[P], 1[N],
TYR	17	CG	20	1	1[N], 2[P], 10[C], 7[O],
TYR	17	CE1	14	1	1[N], 1[P], 8[C], 4[O],
THR	18	CG2	13	1	6[O], 5[C], 2[P],
PRO	19	CD	2	1	2[O],
ILE	21	CG2	1	1	1[O],
TYR	40	CE1	4	1	2[N], 2[C],
TYR	40	CD1	3	1	2[N], 1[C],
TYR	40	CZ	7	1	4[C], 3[N],
TYR	40	CE2	8	1	4[C], 4[N],
TYR	40	CD2	9	1	4[N], 5[C],
TYR	40	CG	5	1	2[N], 3[C],
ASP	41	OD2	22	1	6[O], 10[C], 5[N], 1[P],
ASP	41	OD1	19	1	10[C], 4[O], 5[N],
ASP	41	CG	19	1	5[N], 4[O], 10[C],
ILE	42	CG2	12	1	5[N], 6[C], 1[O],
ILE	42	CD1	14	1	5[N], 7[C], 2[O],
ILE	42	CG1	14	1	5[N], 2[O], 7[C],
ASP	43	OD2	16	1	3[O], 9[C], 4[N],
ASP	43	OD1	15	1	3[N], 3[O], 9[C],
ASP	43	CG	14	1	3[N], 8[C], 3[O],
ARG	46	CG	6	1	2[O], 4[C],
ARG	46	NE	3	1	1[C], 2[O],
ARG	46	CD	4	1	2[C], 2[O],
ARG	46	CZ	1	1	1[O],
ASN	47	OD1	2	1	2[O],
ASN	47	CG	2	1	2[O],
MET	50	SD	2	1	2[O],
MET	50	CG	3	1	2[O], 1[C],
PHE	78	CE2	2	1	1[C], 1[N],
PHE	78	CZ	2	1	1[C], 1[N],
SER	86	OG	8	1	3[C], 3[O], 2[N],
GLN	87	NE2	28	1	2[N], 2[P], 11[O], 13[C],
GLN	87	OE1	25	1	9[O], 13[C], 2[P], 1[N],
GLN	87	CG	29	1	13[C], 12[O], 2[P], 2[N],
GLN	87	CD	29	1	13[C], 12[O], 2[N], 2[P],
ILE	88	CD1	18	1	2[O], 11[C], 5[N],
ILE	88	CG1	22	1	13[C], 4[O], 5[N],
ILE	88	CG2	23	1	13[C], 5[O], 5[N],
ARG	89	CZ	23	1	2[P], 1[N], 10[O], 10[C],
ARG	89	CG	29	1	12[C], 12[O], 2[P], 3[N],
ARG	89	NE	25	1	1[N], 2[P], 11[C], 11[O],
ARG	89	CD	28	1	12[O], 12[C], 2[N], 2[P],
VAL	90	CG1	8	1	4[N], 4[C],
VAL	90	CG2	14	1	5[N], 7[C], 2[O],
LEU	93	CD2	11	1	2[C], 7[O], 2[P],
LEU	93	CD1	8	1	6[O], 2[P],
LEU	93	CG	10	1	1[C], 7[O], 2[P],
ARG	96	CZ	6	1	4[O], 1[C], 1[P],
ARG	96	CD	7	1	1[P], 4[O], 2[C],
ARG	96	CG	1	1	1[O],
ARG	96	NE	3	1	2[O], 1[C],
GLU	112	OE2	21	1	11[C], 7[O], 1[P], 2[N],
GLU	112	OE1	18	1	6[O], 10[C], 2[N],
GLU	112	CG	8	1	5[C], 2[O], 1[N],
GLU	112	CD	20	1	2[N], 1[P], 11[C], 6[O],
THR	113	CG2	13	1	3[O], 8[C], 2[N],
THR	113	OG1	2	1	1[O], 1[N],
TYR	121	CE1	10	1	5[O], 5[C],
TYR	121	CD2	6	1	4[C], 2[O],
TYR	121	CD1	4	1	2[O], 2[C],
TYR	121	CE2	12	1	1[N], 4[O], 7[C],
TYR	121	CZ	16	1	1[N], 1[P], 6[O], 8[C],
TYR	121	CG	4	1	2[C], 2[O],
SER	125	OG	4	1	2[C], 2[O],
LYS	127	CD	1	1	1[N],
LYS	127	CE	1	1	1[N],
LYS	127	CG	1	1	1[N],
GLU	131	CG	5	1	2[N], 3[C],
GLU	131	OE1	8	1	4[N], 4[C],
GLU	131	OE2	7	1	3[N], 4[C],
GLU	131	CD	8	1	4[C], 4[N],
ILE	132	CD1	12	1	1[O], 6[C], 5[N],
ILE	132	CG2	3	1	2[N], 1[C],
ILE	132	CG1	9	1	4[C], 5[N],
HIS	135	ND1	2	1	1[N], 1[C],
HIS	135	CE1	2	1	1[N], 1[C],
ASN	147	OD1	2	1	1[N], 1[O],
ASN	147	ND2	4	1	2[O], 2[C],
ASN	147	CG	2	1	1[O], 1[N],
TYR	148	CG	18	1	2[N], 5[O], 11[C],
TYR	148	CE1	16	1	2[N], 11[C], 3[O],
TYR	148	CZ	12	1	2[N], 1[O], 9[C],
TYR	148	CD2	13	1	2[N], 2[O], 9[C],
TYR	148	CD1	18	1	2[N], 11[C], 5[O],
TYR	148	CE2	12	1	8[C], 2[O], 2[N],
THR	149	CG2	18	1	9[C], 5[O], 4[N],
THR	149	OG1	17	1	9[C], 5[O], 3[N],
ASN	150	OD1	16	1	10[C], 4[O], 2[N],
ASN	150	CG	18	1	2[N], 5[O], 11[C],
ASN	150	ND2	18	1	5[O], 11[C], 2[N],
PRO	151	CD	2	1	2[O],
PRO	151	CG	2	1	2[O],
GLU	152	CD	11	1	5[C], 4[O], 2[N],
GLU	152	OE1	5	1	1[O], 3[C], 1[N],
GLU	152	OE2	16	1	2[N], 4[O], 10[C],
GLU	152	CG	10	1	5[C], 3[O], 2[N],
CYS	172	SG	7	1	1[N], 1[O], 5[C],
ASP	173	OD2	11	1	7[C], 2[O], 2[N],
ASP	173	OD1	10	1	1[O], 7[C], 2[N],
ASP	173	CG	10	1	7[C], 1[O], 2[N],
MET	174	CE	1	1	1[O],
MET	174	CG	6	1	4[C], 1[O], 1[N],
MET	174	SD	6	1	1[O], 4[C], 1[N],
ASN	201	OD1	4	1	2[C], 1[O], 1[N],
ASN	201	ND2	4	1	1[O], 2[C], 1[N],
ASN	201	CG	3	1	1[O], 1[C], 1[N],
HIS	202	ND1	4	1	1[O], 2[C], 1[N],
HIS	202	CE1	9	1	2[O], 5[C], 2[N],
HIS	202	CG	3	1	1[O], 1[C], 1[N],
HIS	202	NE2	8	1	2[N], 1[O], 5[C],
HIS	202	CD2	5	1	1[N], 3[C], 1[O],
TYR	265	CZ	3	1	2[C], 1[O],
TYR	265	CE1	2	1	1[O], 1[C],
VAL	289	CG1	8	1	6[O], 2[P],
VAL	289	CG2	1	1	1[O],
ARG	293	CZ	10	1	2[P], 5[O], 3[C],
ARG	293	CG	1	1	1[O],
ARG	293	NE	7	1	5[O], 2[P],
ARG	293	CD	3	1	2[O], 1[P],
GLU	294	OE1	11	1	2[P], 7[O], 2[C],
GLU	294	OE2	3	1	2[O], 1[P],
GLU	294	CG	2	1	2[O],
GLU	294	CD	4	1	3[O], 1[P],
THR	297	OG1	1	1	1[O],
THR	297	CG2	6	1	5[O], 1[P],
HIS	320	CG	2	1	2[C],
HIS	320	NE2	3	1	2[C], 1[O],
HIS	320	CD2	2	1	1[C], 1[O],
HIS	320	ND1	3	1	1[O], 2[C],
HIS	320	CE1	4	1	1[O], 3[C],
TYR	323	CG	2	1	1[C], 1[O],
TYR	323	CZ	9	1	2[N], 6[C], 1[O],
TYR	323	CD1	3	1	1[C], 1[O], 1[N],
TYR	323	CD2	4	1	3[C], 1[O],
TYR	323	CE1	6	1	4[C], 1[O], 1[N],
TYR	323	CE2	8	1	1[N], 1[O], 6[C],
ILE	324	CD1	4	1	3[C], 1[O],
ILE	342	CD1	2	1	1[N], 1[O],
GLU	359	OE1	2	1	1[N], 1[O],
TYR	438	CE2	3	1	1[C], 2[N],
TYR	438	CD2	2	1	2[N],
Total = 148


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