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_B_4(2EP7) / Model_137(2EP7/B) = [10.0]	Download	1575.91	11.32	MPFHSTPNKGGTFDMTVKVGINGFGRIGRLAFRRIKEVSDDIEVVAINDLTSPTMLAQLLQFDSTHGTYPGTVTATEDSIVVDGEATRVYAEPDASKIPWAKENGVDIVLECTGFYTSEEKAKAHLDAGVKRVVISAPAGAMKTIVYNVNDDTLDENDKIISAGSCTTNCLAPMAYFLNNEFGIEVGTMTTVHAYTSTQMLLDGPVKGGNLRAARSAADNTIPHSTGAAKAIGLVIPELQGKLQGHAQRVPVVDGSLTELVSVLKTKVTADQVNEAIKKHTVDNPSFGYDDRQIVSSDVIGTTQGSIFDPTQTEVTTAGDFQLVKTVAWYDNEYGFTCQMIRLLEKFANL
Consensus [pKd Mean = 10.00]	-	1575 (s=0)	11 (s=0)	MPFHSTPNKGGTFDMTVKVGINGFGRIGRLAFRRIKEVSDDIEVVAINDLTSPTMLAQLLQFDSTHGTYPGTVTATEDSIVVDGEATRVYAEPDASKIPWAKENGVDIVLECTGFYTSEEKAKAHLDAGVKRVVISAPAGAMKTIVYNVNDDTLDENDKIISAGSCTTNCLAPMAYFLNNEFGIEVGTMTTVHAYTSTQMLLDGPVKGGNLRAARSAADNTIPHSTGAAKAIGLVIPELQGKLQGHAQRVPVVDGSLTELVSVLKTKVTADQVNEAIKKHTVDNPSFGYDDRQIVSSDVIGTTQGSIFDPTQTEVTTAGDFQLVKTVAWYDNEYGFTCQMIRLLEKFANL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	22	ND2	12	1	5[N], 6[C], 1[O],
ASN	22	OD1	12	1	6[C], 1[O], 5[N],
ASN	22	CG	12	1	6[C], 1[O], 5[N],
PHE	24	CG	3	1	2[C], 1[O],
PHE	24	CD1	1	1	1[O],
PHE	24	CD2	1	1	1[O],
ARG	26	NE	10	1	2[P], 1[N], 6[O], 1[C],
ARG	26	CG	19	1	2[P], 1[N], 9[O], 7[C],
ARG	26	CZ	5	1	1[P], 3[O], 1[N],
ARG	26	CD	14	1	2[P], 2[C], 9[O], 1[N],
ILE	27	CG1	27	1	2[P], 2[N], 11[O], 12[C],
ILE	27	CG2	23	1	9[O], 11[C], 2[N], 1[P],
ILE	27	CD1	24	1	2[N], 11[C], 9[O], 2[P],
ARG	29	NE	2	1	2[O],
ARG	29	CD	1	1	1[O],
ARG	29	CZ	7	1	1[P], 4[O], 2[C],
ARG	29	CG	6	1	2[C], 4[O],
LEU	30	CG	4	1	2[O], 1[C], 1[N],
LEU	30	CD1	9	1	1[P], 1[N], 3[O], 4[C],
ASN	48	CG	8	1	4[C], 4[N],
ASN	48	ND2	10	1	5[C], 5[N],
ASN	48	OD1	7	1	3[N], 4[C],
ASP	49	CG	18	1	4[N], 10[C], 4[O],
ASP	49	OD2	18	1	10[C], 4[O], 4[N],
ASP	49	OD1	21	1	1[P], 10[C], 6[O], 4[N],
LEU	50	CD2	16	1	5[N], 9[C], 2[O],
LEU	50	CD1	18	1	3[O], 10[C], 5[N],
LEU	50	CG	18	1	3[O], 10[C], 5[N],
THR	51	CG2	3	1	2[O], 1[C],
THR	51	OG1	1	1	1[O],
LEU	56	CD2	5	1	2[O], 3[C],
LEU	56	CG	2	1	2[O],
LEU	56	CD1	1	1	1[O],
LEU	59	CG	1	1	1[O],
LEU	59	CD1	3	1	1[C], 2[O],
LEU	59	CD2	1	1	1[O],
GLU	92	CG	1	1	1[N],
PRO	93	CD	7	1	4[C], 3[N],
PRO	93	CG	8	1	4[N], 4[C],
ASP	94	OD1	1	1	1[N],
ILE	98	CD1	4	1	2[N], 2[C],
ILE	98	CG1	2	1	1[C], 1[N],
GLU	111	CG	2	1	1[C], 1[O],
GLU	111	CD	10	1	2[O], 5[C], 3[N],
GLU	111	OE1	7	1	4[C], 3[N],
GLU	111	OE2	19	1	11[C], 3[O], 5[N],
CYS	112	SG	15	1	1[N], 8[C], 5[O], 1[P],
THR	113	OG1	21	1	5[N], 13[C], 3[O],
THR	113	CG2	21	1	5[N], 12[C], 4[O],
PHE	115	CG	15	1	5[N], 8[C], 2[O],
PHE	115	CE2	7	1	1[O], 3[C], 3[N],
PHE	115	CE1	24	1	12[C], 6[O], 5[N], 1[P],
PHE	115	CD2	8	1	4[C], 1[O], 3[N],
PHE	115	CZ	16	1	3[N], 3[O], 9[C], 1[P],
PHE	115	CD1	23	1	1[P], 12[C], 5[O], 5[N],
TYR	116	CG	9	1	4[N], 5[C],
TYR	116	CD2	6	1	3[C], 3[N],
TYR	116	CZ	10	1	5[N], 5[C],
TYR	116	CE2	9	1	4[N], 5[C],
TYR	116	CD1	12	1	1[O], 6[C], 5[N],
TYR	116	CE1	12	1	5[N], 6[C], 1[O],
THR	117	CG2	7	1	4[C], 3[O],
THR	117	OG1	1	1	1[O],
HIS	125	CE1	2	1	1[N], 1[C],
ILE	135	CG2	5	1	3[C], 2[O],
SER	136	OG	20	1	1[N], 10[C], 8[O], 1[P],
PRO	138	CD	11	1	3[O], 7[C], 1[N],
PRO	138	CG	4	1	1[O], 3[C],
SER	165	OG	4	1	3[C], 1[N],
CYS	166	SG	12	1	8[C], 2[O], 2[N],
THR	167	OG1	2	1	2[C],
ASN	169	ND2	2	1	2[C],
HIS	193	NE2	9	1	6[C], 1[O], 2[N],
HIS	193	ND1	6	1	1[O], 4[C], 1[N],
HIS	193	CD2	5	1	3[C], 1[O], 1[N],
HIS	193	CG	4	1	1[O], 2[C], 1[N],
HIS	193	CE1	9	1	1[O], 6[C], 2[N],
THR	196	OG1	14	1	1[P], 2[N], 5[O], 6[C],
THR	196	CG2	17	1	2[N], 8[C], 6[O], 1[P],
SER	197	OG	28	1	12[O], 12[C], 2[N], 2[P],
THR	198	CG2	22	1	8[C], 10[O], 2[N], 2[P],
THR	198	OG1	8	1	1[N], 3[C], 4[O],
ARG	249	CZ	2	1	1[N], 1[C],
ASP	254	OD1	5	1	1[N], 1[O], 3[C],
ASP	254	OD2	1	1	1[O],
ASP	254	CG	3	1	1[N], 1[O], 1[C],
SER	256	OG	2	1	1[C], 1[O],
TYR	330	CE2	4	1	1[O], 3[C],
TYR	330	CD2	3	1	1[O], 2[C],
ASP	331	OD1	2	1	1[O], 1[C],
ASP	331	CG	1	1	1[O],
ASN	332	CG	7	1	5[C], 1[O], 1[N],
ASN	332	ND2	10	1	6[C], 2[O], 2[N],
ASN	332	OD1	5	1	1[N], 1[O], 3[C],
GLU	333	OE2	13	1	6[O], 4[C], 1[N], 2[P],
GLU	333	CG	12	1	1[P], 2[N], 4[O], 5[C],
GLU	333	CD	10	1	1[P], 4[C], 4[O], 1[N],
GLU	333	OE1	5	1	1[N], 2[O], 2[C],
PHE	336	CD1	10	1	7[C], 2[O], 1[N],
PHE	336	CE2	18	1	5[O], 11[C], 2[N],
PHE	336	CE1	11	1	8[C], 2[O], 1[N],
PHE	336	CG	11	1	2[N], 7[C], 2[O],
PHE	336	CD2	15	1	2[N], 3[O], 10[C],
PHE	336	CZ	15	1	10[C], 4[O], 1[N],
THR	337	CG2	9	1	1[N], 6[C], 2[O],
MET	340	CE	2	1	1[O], 1[C],
MET	340	CG	2	1	2[C],
MET	340	SD	8	1	1[N], 1[O], 6[C],
Total = 108


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