Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NAD_A_19(1NRX) / Model_8(1NRX/A) = [6.4]	Download	1638.07	8.79	MKIRIDIPHHPYDIQIEKGCMAQAGQWLRELWQPQKVVIVTDNHVASLYAEKVKLSLEDAGFQVAVFDFLEGEERKNLTTVQKVYEFLVKQGLTRSDGIVALGGGVVGDLAGFVASTYMRGIHFVQIPTSLTAQVDSSIGGKTGVNTPFAKNMVGTFAQPDGVLIDPLVLETLGKRELIEGMGEVIKYGLIEDPELWALLTGLNGSVESILEHAETLIEHSCQVKRKMVVEDELDNGIRLYLNFGHTIGHAIEATAGYGKVMHGEAVAMGMVQISKIAEEKGLMPAGITQSITEMCQKFGLPVDYENWEVDKLYQALTHDKKARGNTLKLVLVPELGSATIHPVSLEEMKDYLVK
Consensus [pKd Mean = 6.40]	-	1638 (s=0)	8 (s=0)	MKIRIDIPHHPYDIQIEKGCMAQAGQWLRELWQPQKVVIVTDNHVASLYAEKVKLSLEDAGFQVAVFDFLEGEERKNLTTVQKVYEFLVKQGLTRSDGIVALGGGVVGDLAGFVASTYMRGIHFVQIPTSLTAQVDSSIGGKTGVNTPFAKNMVGTFAQPDGVLIDPLVLETLGKRELIEGMGEVIKYGLIEDPELWALLTGLNGSVESILEHAETLIEHSCQVKRKMVVEDELDNGIRLYLNFGHTIGHAIEATAGYGKVMHGEAVAMGMVQISKIAEEKGLMPAGITQSITEMCQKFGLPVDYENWEVDKLYQALTHDKKARGNTLKLVLVPELGSATIHPVSLEEMKDYLVK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	41	OG1	5	1	2[C], 1[O], 2[N],
ASP	42	OD1	20	1	6[O], 10[C], 1[P], 3[N],
ASP	42	CG	19	1	3[N], 1[P], 6[O], 9[C],
ASP	42	OD2	21	1	6[O], 10[C], 4[N], 1[P],
HIS	44	CE1	19	1	4[O], 10[C], 5[N],
HIS	44	CD2	17	1	5[N], 3[O], 9[C],
HIS	44	NE2	18	1	5[N], 10[C], 3[O],
HIS	44	ND1	21	1	5[N], 1[P], 10[C], 5[O],
HIS	44	CG	19	1	5[N], 4[O], 10[C],
VAL	45	CG2	21	1	5[N], 1[P], 10[C], 5[O],
VAL	45	CG1	14	1	2[O], 7[C], 5[N],
LEU	48	CG	8	1	4[N], 4[C],
LEU	48	CD2	4	1	2[C], 2[N],
LEU	48	CD1	12	1	5[N], 1[O], 6[C],
TYR	49	CZ	8	1	4[C], 4[N],
TYR	49	CG	5	1	3[C], 2[N],
TYR	49	CE2	10	1	5[C], 5[N],
TYR	49	CD1	4	1	2[N], 2[C],
TYR	49	CD2	10	1	5[N], 5[C],
TYR	49	CE1	4	1	2[N], 2[C],
PHE	69	CZ	3	1	2[O], 1[C],
PHE	69	CD1	1	1	1[O],
PHE	69	CE1	5	1	3[O], 2[C],
GLU	71	CG	9	1	5[C], 4[O],
GLU	71	CD	11	1	5[C], 4[O], 2[N],
GLU	71	OE1	15	1	5[O], 8[C], 2[N],
GLU	71	OE2	7	1	3[O], 4[C],
GLU	73	OE1	18	1	10[O], 5[C], 1[N], 2[P],
GLU	73	OE2	13	1	1[N], 7[C], 5[O],
GLU	73	CG	10	1	5[O], 5[C],
GLU	73	CD	15	1	1[N], 2[P], 5[C], 7[O],
LYS	76	NZ	17	1	2[N], 4[O], 11[C],
LYS	76	CG	9	1	4[O], 5[C],
LYS	76	CD	13	1	1[N], 6[O], 6[C],
LYS	76	CE	13	1	2[N], 7[C], 4[O],
LEU	102	CD1	1	1	1[N],
VAL	106	CG2	24	1	2[P], 1[N], 12[O], 9[C],
VAL	106	CG1	16	1	2[P], 6[C], 8[O],
VAL	107	CG2	1	1	1[O],
VAL	107	CG1	8	1	1[P], 1[N], 4[O], 2[C],
ASP	109	OD2	18	1	2[N], 11[C], 5[O],
ASP	109	OD1	19	1	11[C], 6[O], 2[N],
ASP	109	CG	18	1	5[O], 11[C], 2[N],
GLN	126	CD	1	1	1[N],
GLN	126	NE2	1	1	1[N],
THR	129	OG1	23	1	10[C], 6[O], 2[P], 5[N],
THR	129	CG2	11	1	5[N], 6[C],
SER	130	OG	30	1	2[P], 5[N], 12[C], 11[O],
THR	132	OG1	9	1	1[P], 3[C], 5[O],
THR	132	CG2	17	1	5[O], 10[C], 1[P], 1[N],
GLN	134	CD	1	1	1[N],
GLN	134	NE2	3	1	1[C], 2[N],
ASP	136	OD2	12	1	8[C], 2[O], 2[N],
ASP	136	CG	11	1	2[N], 2[O], 7[C],
ASP	136	OD1	9	1	1[O], 6[C], 2[N],
SER	137	OG	24	1	2[P], 2[N], 9[O], 11[C],
LYS	142	CG	6	1	4[C], 1[O], 1[N],
LYS	142	NZ	7	1	1[O], 5[C], 1[N],
LYS	142	CD	8	1	2[N], 1[O], 5[C],
LYS	142	CE	6	1	1[O], 4[C], 1[N],
THR	143	CG2	2	1	1[C], 1[N],
THR	143	OG1	1	1	1[N],
ASN	146	OD1	5	1	3[C], 2[O],
ASN	146	ND2	5	1	3[C], 2[O],
ASN	146	CG	4	1	2[O], 2[C],
LYS	151	CD	4	1	2[C], 2[O],
LYS	151	NZ	9	1	3[O], 5[C], 1[N],
LYS	151	CG	4	1	2[C], 2[O],
LYS	151	CE	8	1	5[C], 3[O],
ASN	152	ND2	16	1	2[N], 4[O], 10[C],
ASN	152	CG	16	1	10[C], 4[O], 2[N],
ASN	152	OD1	16	1	4[O], 10[C], 2[N],
PHE	157	CD2	1	1	1[O],
PHE	157	CE2	1	1	1[O],
VAL	169	CG2	6	1	3[C], 3[N],
VAL	169	CG1	6	1	3[N], 3[C],
LEU	170	CD1	1	1	1[N],
LEU	170	CG	2	1	1[N], 1[C],
LEU	170	CD2	4	1	2[C], 2[N],
THR	172	CG2	7	1	3[N], 4[C],
THR	172	OG1	10	1	5[C], 5[N],
LEU	173	CG	15	1	5[N], 2[O], 8[C],
LEU	173	CD2	15	1	8[C], 2[O], 5[N],
LEU	173	CD1	25	1	5[N], 2[P], 8[O], 10[C],
GLU	177	OE1	22	1	2[P], 2[N], 9[C], 9[O],
GLU	177	CG	26	1	5[N], 2[P], 9[O], 10[C],
GLU	177	CD	24	1	10[O], 9[C], 2[P], 3[N],
GLU	177	OE2	22	1	10[O], 8[C], 2[N], 2[P],
GLU	180	CD	11	1	6[O], 3[C], 2[P],
GLU	180	OE1	13	1	3[C], 8[O], 2[P],
GLU	180	CG	7	1	1[P], 4[O], 2[C],
GLU	180	OE2	13	1	2[P], 4[C], 7[O],
GLU	184	CG	3	1	3[C],
GLU	184	OE2	3	1	3[C],
GLU	184	CD	3	1	3[C],
GLU	184	OE1	3	1	3[C],
LYS	187	NZ	1	1	1[C],
LYS	225	CG	1	1	1[O],
LYS	225	CD	3	1	1[O], 2[C],
LYS	225	NZ	8	1	1[N], 6[C], 1[O],
LYS	225	CE	6	1	1[N], 4[C], 1[O],
ARG	239	CZ	1	1	1[O],
ARG	239	NE	1	1	1[O],
HIS	246	CD2	3	1	3[C],
HIS	246	NE2	3	1	3[C],
HIS	246	CE1	1	1	1[C],
HIS	250	CE1	2	1	2[C],
GLU	253	OE1	2	1	2[C],
TYR	258	CE1	3	1	1[O], 2[C],
TYR	258	CZ	2	1	1[O], 1[C],
MET	262	CG	3	1	1[C], 2[O],
MET	262	CE	10	1	1[P], 3[C], 6[O],
MET	262	SD	9	1	2[P], 4[O], 3[C],
HIS	263	NE2	14	1	10[C], 3[O], 1[N],
HIS	263	ND1	13	1	8[C], 4[O], 1[N],
HIS	263	CG	15	1	1[P], 1[N], 8[C], 5[O],
HIS	263	CE1	13	1	2[O], 10[C], 1[N],
HIS	263	CD2	15	1	1[N], 10[C], 4[O],
Total = 118


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