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_A_3(3ZCX) / Model_20(3ZCX/A) = [8.4]	Download	1749.53	14.33	MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVNTLVHLFKYDSTHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKIDVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADVKATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDHAHRDLRRARASGQNIIPTTSSALGALKRVMPKMENRIDGYSIRVPTINVAAIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPYSLIVDSTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSF
Consensus [pKd Mean = 8.40]	-	1749 (s=0)	14 (s=0)	MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVNTLVHLFKYDSTHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKIDVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADVKATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDHAHRDLRRARASGQNIIPTTSSALGALKRVMPKMENRIDGYSIRVPTINVAAIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPYSLIVDSTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	7	ND2	7	1	4[C], 3[N],
ASN	7	C	4	1	2[C], 1[N], 1[O],
ASN	7	OD1	4	1	2[C], 2[N],
ASN	7	CG	4	1	2[C], 2[N],
ASN	7	CA	2	1	1[N], 1[C],
ASN	7	CB	1	1	1[C],
ASN	7	O	3	1	1[C], 1[N], 1[O],
GLY	8	N	8	1	1[O], 3[N], 4[C],
GLY	8	CA	15	1	3[O], 3[N], 9[C],
GLY	8	C	12	1	7[C], 2[N], 3[O],
GLY	8	O	8	1	4[O], 4[C],
PHE	9	CA	5	1	2[O], 3[C],
PHE	9	N	12	1	4[O], 2[N], 6[C],
PHE	9	CB	1	1	1[O],
PHE	9	O	5	1	2[C], 3[O],
PHE	9	C	10	1	5[O], 5[C],
GLY	10	C	12	1	2[P], 7[O], 3[C],
GLY	10	CA	14	1	7[O], 5[C], 2[P],
GLY	10	N	11	1	1[P], 5[O], 5[C],
GLY	10	O	5	1	4[O], 1[P],
ARG	11	CD	4	1	1[P], 3[O],
ARG	11	CB	10	1	7[O], 1[C], 2[P],
ARG	11	CG	9	1	2[P], 7[O],
ARG	11	N	14	1	8[O], 4[C], 2[P],
ARG	11	CA	9	1	7[O], 2[P],
ARG	11	O	1	1	1[O],
ARG	11	C	8	1	7[O], 1[P],
ARG	11	NE	1	1	1[O],
ILE	12	CG1	20	1	1[P], 6[O], 2[N], 11[C],
ILE	12	CA	8	1	2[C], 5[O], 1[P],
ILE	12	C	1	1	1[O],
ILE	12	N	12	1	2[C], 8[O], 2[P],
ILE	12	CB	16	1	1[P], 5[O], 1[N], 9[C],
ILE	12	O	1	1	1[O],
ILE	12	CD1	17	1	9[C], 2[N], 5[O], 1[P],
ILE	12	CG2	12	1	3[O], 1[N], 8[C],
GLY	13	CA	1	1	1[O],
GLY	13	N	3	1	1[C], 1[O], 1[P],
ASN	35	O	4	1	2[N], 2[C],
ASN	35	ND2	6	1	3[N], 3[C],
ASN	35	C	3	1	1[C], 2[N],
ASN	35	CA	1	1	1[C],
ASN	35	CB	1	1	1[C],
ASN	35	CG	3	1	1[C], 2[N],
ASN	35	OD1	3	1	1[C], 2[N],
ASP	36	CB	7	1	3[C], 1[N], 3[O],
ASP	36	C	7	1	1[O], 3[N], 3[C],
ASP	36	OD2	7	1	3[O], 1[N], 3[C],
ASP	36	OD1	13	1	8[C], 2[N], 3[O],
ASP	36	CG	11	1	6[C], 2[N], 3[O],
ASP	36	O	3	1	2[N], 1[C],
ASP	36	CA	8	1	2[O], 3[N], 3[C],
ASP	36	N	4	1	2[N], 2[C],
ILE	37	CB	12	1	1[O], 4[N], 7[C],
ILE	37	CA	9	1	1[O], 3[N], 5[C],
ILE	37	CG1	13	1	3[O], 3[N], 7[C],
ILE	37	N	13	1	7[C], 3[N], 3[O],
ILE	37	C	1	1	1[O],
ILE	37	CG2	14	1	7[C], 5[N], 2[O],
ILE	37	CD1	11	1	6[C], 3[N], 2[O],
ALA	38	N	1	1	1[O],
LEU	43	CD2	1	1	1[O],
GLN	87	CA	1	1	1[N],
GLN	87	C	4	1	2[N], 2[C],
GLN	87	N	2	1	1[N], 1[C],
GLN	87	O	5	1	3[N], 2[C],
LYS	88	CG	6	1	3[N], 3[C],
LYS	88	C	5	1	3[C], 2[N],
LYS	88	O	5	1	3[C], 2[N],
LYS	88	CE	1	1	1[N],
LYS	88	CA	6	1	3[C], 3[N],
LYS	88	CD	2	1	1[N], 1[C],
LYS	88	N	4	1	2[C], 2[N],
LYS	88	CB	5	1	3[C], 2[N],
GLN	89	CA	1	1	1[N],
GLN	89	N	3	1	2[N], 1[C],
PRO	90	CD	1	1	1[N],
GLU	105	O	2	1	1[O], 1[C],
CYS	106	O	17	1	7[O], 1[N], 7[C], 2[P],
CYS	106	N	2	1	2[C],
CYS	106	CA	6	1	3[O], 3[C],
CYS	106	SG	3	1	2[C], 1[O],
CYS	106	CB	5	1	2[C], 3[O],
CYS	106	C	11	1	6[O], 5[C],
THR	107	O	20	1	11[C], 2[N], 6[O], 1[P],
THR	107	CA	19	1	3[O], 3[N], 13[C],
THR	107	CG2	14	1	8[C], 5[N], 1[O],
THR	107	OG1	11	1	5[N], 5[C], 1[O],
THR	107	N	11	1	7[C], 1[N], 3[O],
THR	107	CB	15	1	9[C], 5[N], 1[O],
THR	107	C	16	1	9[C], 2[N], 5[O],
GLY	108	C	3	1	2[C], 1[O],
GLY	108	N	9	1	4[O], 5[C],
GLY	108	O	2	1	1[O], 1[C],
GLY	108	CA	9	1	4[O], 5[C],
LEU	109	CD2	1	1	1[N],
LEU	109	CB	5	1	3[C], 2[N],
LEU	109	CG	5	1	3[C], 2[N],
LEU	109	N	1	1	1[O],
LEU	109	CD1	7	1	4[C], 3[N],
PHE	110	CE1	1	1	1[N],
PHE	110	CE2	6	1	3[C], 3[N],
PHE	110	CZ	4	1	2[C], 2[N],
PHE	110	CD2	4	1	2[N], 2[C],
ARG	111	CD	3	1	1[C], 2[O],
ARG	111	NE	7	1	4[C], 3[O],
ARG	111	CG	1	1	1[O],
ARG	111	CZ	7	1	3[O], 4[C],
GLY	130	N	2	1	2[O],
GLY	130	O	15	1	4[O], 1[N], 10[C],
GLY	130	CA	6	1	2[O], 1[N], 3[C],
GLY	130	C	10	1	3[O], 1[N], 6[C],
ALA	131	CB	9	1	5[C], 1[N], 3[O],
ALA	131	CA	10	1	6[C], 1[N], 3[O],
ALA	131	N	9	1	5[C], 1[N], 3[O],
ALA	131	C	1	1	1[O],
VAL	160	O	2	1	2[C],
VAL	160	C	1	1	1[C],
SER	161	CB	2	1	2[C],
SER	161	CA	4	1	1[N], 3[C],
SER	161	C	3	1	3[C],
SER	161	O	1	1	1[C],
SER	161	N	2	1	2[C],
CYS	162	CB	7	1	6[C], 1[N],
CYS	162	N	5	1	1[N], 4[C],
CYS	162	C	2	1	2[C],
CYS	162	SG	8	1	2[N], 6[C],
CYS	162	CA	4	1	4[C],
HIS	189	NE2	3	1	2[C], 1[N],
HIS	189	CE1	2	1	1[C], 1[N],
HIS	189	ND1	1	1	1[N],
THR	192	OG1	4	1	2[O], 1[N], 1[C],
THR	192	CG2	6	1	2[O], 1[N], 3[C],
THR	192	C	1	1	1[O],
THR	192	CA	3	1	1[N], 2[O],
THR	192	CB	5	1	2[C], 1[N], 2[O],
ALA	193	O	1	1	1[O],
ALA	193	CA	5	1	1[P], 4[O],
ALA	193	CB	7	1	2[P], 5[O],
ALA	193	C	3	1	2[O], 1[P],
ALA	193	N	6	1	5[O], 1[P],
ASP	194	N	2	1	2[O],
ASN	248	OD1	1	1	1[N],
ASN	324	CG	5	1	1[O], 1[N], 3[C],
ASN	324	CB	6	1	4[C], 1[N], 1[O],
ASN	324	O	9	1	1[O], 6[C], 2[N],
ASN	324	CA	4	1	1[N], 3[C],
ASN	324	C	6	1	4[C], 1[N], 1[O],
ASN	324	OD1	5	1	3[C], 1[N], 1[O],
ASN	324	N	1	1	1[N],
ASN	324	ND2	1	1	1[N],
GLU	325	O	1	1	1[C],
GLU	325	N	5	1	1[O], 1[N], 3[C],
GLU	325	C	1	1	1[N],
GLU	325	OE2	4	1	1[C], 1[N], 2[O],
GLU	325	CB	3	1	1[C], 1[N], 1[O],
GLU	325	CD	3	1	1[O], 1[N], 1[C],
GLU	325	CG	4	1	1[O], 1[N], 2[C],
GLU	325	CA	5	1	3[C], 1[N], 1[O],
TYR	328	CG	5	1	4[C], 1[N],
TYR	328	CE2	8	1	6[C], 1[N], 1[O],
TYR	328	CZ	6	1	4[C], 1[N], 1[O],
TYR	328	CA	2	1	2[C],
TYR	328	CD1	3	1	3[C],
TYR	328	CD2	8	1	6[C], 1[N], 1[O],
TYR	328	CE1	4	1	3[C], 1[N],
TYR	328	CB	4	1	4[C],
Total = 167


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