Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: NAD_R_(3CMC) / Model_83(3CMC/R) = [8.0]	Download	1743.52	8.29	MICSDSSYSFHNKNFMIFIRRKSLMVVKVGINGFGRIGRLAFRRIQNVEGVEVTRINDLTDPVMLAHLLKYDTTQGRFDGTVEVKEGGFEVNGKFIKVSAERDPEQIDWATDGVEIVLEATGFFAKKEAAEKHLKGGAKKVVITAPGGNDVKTVVFNTNHDVLDGTETVISGASCTTNCLAPMAKALQDNFGVVEGLMTTIHAYTGDQMILDGPHRGGDLRRARAGAANIVPNSTGAAKAIGLVIPELNGKLDGSAQRVPTPTGSVTELVAVLEKNVTVDEVNAAMKAASNESYGYTEDPIVSSDIVGMSYGSLFDATQTKVLDVDGKQLVKVVSWYDNEMSYTAQLVRTLEYFAKIAK
Consensus [pKd Mean = 8.00]	-	1743 (s=0)	8 (s=0)	MICSDSSYSFHNKNFMIFIRRKSLMVVKVGINGFGRIGRLAFRRIQNVEGVEVTRINDLTDPVMLAHLLKYDTTQGRFDGTVEVKEGGFEVNGKFIKVSAERDPEQIDWATDGVEIVLEATGFFAKKEAAEKHLKGGAKKVVITAPGGNDVKTVVFNTNHDVLDGTETVISGASCTTNCLAPMAKALQDNFGVVEGLMTTIHAYTGDQMILDGPHRGGDLRRARAGAANIVPNSTGAAKAIGLVIPELNGKLDGSAQRVPTPTGSVTELVAVLEKNVTVDEVNAAMKAASNESYGYTEDPIVSSDIVGMSYGSLFDATQTKVLDVDGKQLVKVVSWYDNEMSYTAQLVRTLEYFAKIAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	32	CG	11	1	5[C], 1[O], 5[N],
ASN	32	ND2	12	1	1[O], 6[C], 5[N],
ASN	32	OD1	11	1	5[N], 1[O], 5[C],
PHE	34	CG	5	1	3[C], 2[O],
PHE	34	CD1	1	1	1[O],
PHE	34	CD2	1	1	1[O],
ARG	36	CD	15	1	1[N], 2[P], 9[O], 3[C],
ARG	36	CG	19	1	2[P], 1[N], 9[O], 7[C],
ARG	36	NE	10	1	2[P], 1[N], 6[O], 1[C],
ARG	36	CZ	4	1	3[O], 1[N],
ILE	37	CG2	23	1	11[C], 9[O], 1[P], 2[N],
ILE	37	CD1	22	1	8[O], 11[C], 2[N], 1[P],
ILE	37	CG1	26	1	10[O], 12[C], 2[N], 2[P],
ARG	39	CG	2	1	2[O],
ARG	39	CZ	7	1	2[C], 4[O], 1[P],
ARG	39	CD	1	1	1[O],
ARG	39	NE	2	1	2[O],
LEU	40	CD1	10	1	1[P], 1[N], 3[O], 5[C],
LEU	40	CG	3	1	1[N], 1[C], 1[O],
ASN	57	OD1	7	1	3[N], 4[C],
ASN	57	ND2	11	1	5[C], 1[O], 5[N],
ASN	57	CG	9	1	5[C], 4[N],
ASP	58	OD2	19	1	4[O], 10[C], 5[N],
ASP	58	OD1	21	1	6[O], 10[C], 4[N], 1[P],
ASP	58	CG	18	1	4[N], 10[C], 4[O],
LEU	59	CD2	16	1	5[N], 8[C], 3[O],
LEU	59	CG	17	1	3[O], 9[C], 5[N],
LEU	59	CD1	18	1	5[N], 10[C], 3[O],
THR	60	CG2	5	1	3[C], 2[O],
THR	60	OG1	1	1	1[O],
LEU	65	CD1	1	1	1[O],
LEU	65	CG	2	1	2[O],
LEU	65	CD2	6	1	4[C], 2[O],
LEU	68	CD2	1	1	1[O],
LEU	68	CD1	4	1	2[O], 2[C],
LEU	68	CG	1	1	1[O],
SER	99	OG	1	1	1[C],
GLU	101	CG	1	1	1[N],
ARG	102	NE	8	1	5[C], 3[N],
ARG	102	CZ	10	1	5[N], 5[C],
ARG	102	CD	8	1	3[N], 5[C],
ARG	102	CG	10	1	5[C], 5[N],
PRO	104	CG	4	1	2[N], 2[C],
PRO	104	CD	5	1	2[N], 3[C],
ILE	107	CD1	2	1	1[N], 1[C],
ILE	107	CG1	2	1	1[C], 1[N],
LEU	118	CD1	1	1	1[O],
GLU	119	OE2	19	1	11[C], 3[O], 5[N],
GLU	119	CD	10	1	2[O], 5[C], 3[N],
GLU	119	OE1	7	1	4[C], 3[N],
GLU	119	CG	2	1	1[O], 1[C],
THR	121	CG2	21	1	4[O], 12[C], 5[N],
THR	121	OG1	22	1	4[O], 13[C], 5[N],
PHE	123	CD1	22	1	1[P], 5[N], 5[O], 11[C],
PHE	123	CE1	22	1	1[P], 5[N], 6[O], 10[C],
PHE	123	CE2	13	1	7[C], 2[O], 4[N],
PHE	123	CG	15	1	5[N], 9[C], 1[O],
PHE	123	CD2	12	1	6[C], 1[O], 5[N],
PHE	123	CZ	20	1	5[N], 1[P], 10[C], 4[O],
PHE	124	CZ	10	1	5[N], 5[C],
PHE	124	CE2	11	1	5[C], 1[O], 5[N],
PHE	124	CD1	6	1	3[N], 3[C],
PHE	124	CG	8	1	4[N], 4[C],
PHE	124	CE1	8	1	5[C], 3[N],
PHE	124	CD2	10	1	5[C], 5[N],
HIS	133	CE1	2	1	1[N], 1[C],
HIS	133	NE2	2	1	1[N], 1[C],
ILE	143	CG2	5	1	2[O], 3[C],
THR	144	CG2	15	1	1[N], 4[O], 10[C],
THR	144	OG1	20	1	7[O], 11[C], 1[P], 1[N],
PRO	146	CG	6	1	2[O], 3[C], 1[N],
PRO	146	CD	11	1	7[C], 3[O], 1[N],
SER	174	OG	3	1	3[C],
CYS	175	SG	12	1	2[N], 8[C], 2[O],
THR	176	OG1	2	1	1[O], 1[C],
ASN	178	ND2	2	1	2[C],
HIS	202	CG	2	1	1[C], 1[O],
HIS	202	ND1	5	1	1[O], 3[C], 1[N],
HIS	202	CD2	4	1	1[O], 3[C],
HIS	202	NE2	9	1	1[O], 6[C], 2[N],
HIS	202	CE1	7	1	1[N], 5[C], 1[O],
THR	205	OG1	17	1	7[C], 7[O], 1[P], 2[N],
THR	205	CG2	16	1	2[N], 1[P], 8[C], 5[O],
ASP	207	OD2	1	1	1[O],
ASP	207	OD1	3	1	2[C], 1[O],
ASP	207	CG	3	1	1[O], 2[C],
ARG	258	NE	1	1	1[O],
ARG	258	CZ	4	1	1[N], 2[C], 1[O],
THR	263	OG1	3	1	1[C], 1[O], 1[N],
SER	265	OG	2	1	1[C], 1[O],
TYR	337	CD1	3	1	2[C], 1[O],
TYR	337	CE1	3	1	2[C], 1[O],
ASP	338	OD1	3	1	1[O], 2[C],
ASN	339	CG	7	1	5[C], 1[O], 1[N],
ASN	339	OD1	5	1	1[N], 1[O], 3[C],
ASN	339	ND2	10	1	2[N], 6[C], 2[O],
GLU	340	CD	10	1	4[C], 4[O], 1[P], 1[N],
GLU	340	CG	13	1	1[P], 2[N], 4[O], 6[C],
GLU	340	OE1	7	1	1[N], 3[C], 3[O],
GLU	340	OE2	13	1	2[P], 1[N], 6[O], 4[C],
SER	342	OG	2	1	2[C],
TYR	343	CD2	16	1	2[N], 10[C], 4[O],
TYR	343	CD1	10	1	7[C], 2[O], 1[N],
TYR	343	CE2	17	1	1[N], 11[C], 5[O],
TYR	343	CG	11	1	2[O], 7[C], 2[N],
TYR	343	CZ	14	1	1[N], 3[O], 10[C],
TYR	343	CE1	10	1	1[N], 2[O], 7[C],
THR	344	CG2	11	1	2[N], 3[O], 6[C],
LEU	347	CG	5	1	1[N], 3[C], 1[O],
LEU	347	CD1	9	1	1[O], 7[C], 1[N],
LEU	347	CD2	4	1	2[C], 1[O], 1[N],
Total = 111


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