Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: L3A_A_3(3NEH) / Model_3(3NEH/A) = [3.1]	Download	742.74	-7.14	MISYEKTDMNHGTFPVFDGHNDVLTRLWLSDHNNPAQAFIQEGLAGHLDLKRCQQAGFVGGMFAIFLPPFHYVKQHHPNKLFDQDASDFTQQQIEHICLAQLDLAKQLAEYSNDIQICTTVQDIQHCLTQQKLAIILHMEGAEALQHNPDLLDVFYDAGLRSIGPLWNRPSRFGHGLNAKFPHSPDTGAGLTNEGKAFIKRCADKKMVIDVSHMNERAFWDTANILQQPIVATHSNVHALCPQARNLTDNQLKAIKDSKGIVGLNFDVAFLRKDGQRDANTSIEVLLEHLEYLIDQMGENHVGFGSDFDGALISHEIEDVRGLHLLIEAMQKRHYSNEIIEKICFSNWLTVLNRILDK
Consensus [pKd Mean = 3.10]	-	742 (s=0)	-7 (s=0)	MISYEKTDMNHGTFPVFDGHNDVLTRLWLSDHNNPAQAFIQEGLAGHLDLKRCQQAGFVGGMFAIFLPPFHYVKQHHPNKLFDQDASDFTQQQIEHICLAQLDLAKQLAEYSNDIQICTTVQDIQHCLTQQKLAIILHMEGAEALQHNPDLLDVFYDAGLRSIGPLWNRPSRFGHGLNAKFPHSPDTGAGLTNEGKAFIKRCADKKMVIDVSHMNERAFWDTANILQQPIVATHSNVHALCPQARNLTDNQLKAIKDSKGIVGLNFDVAFLRKDGQRDANTSIEVLLEHLEYLIDQMGENHVGFGSDFDGALISHEIEDVRGLHLLIEAMQKRHYSNEIIEKICFSNWLTVLNRILDK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	138	CD2	2	1	1[N], 1[O],
HIS	138	NE2	2	1	1[N], 1[O],
GLU	140	OE1	14	1	1[N], 4[O], 8[C], 1[P],
GLU	140	CA	3	1	1[N], 2[O],
GLU	140	CD	13	1	1[P], 1[N], 4[O], 7[C],
GLU	140	CG	9	1	3[O], 4[C], 1[N], 1[P],
GLU	140	O	4	1	2[O], 1[C], 1[N],
GLU	140	N	1	1	1[N],
GLU	140	CB	6	1	1[N], 2[C], 2[O], 1[P],
GLU	140	OE2	14	1	1[N], 8[C], 4[O], 1[P],
GLU	140	C	1	1	1[N],
LEU	166	O	1	1	1[O],
TRP	167	CZ3	8	1	1[P], 1[N], 4[C], 2[O],
TRP	167	CE3	8	1	2[O], 4[C], 1[N], 1[P],
TRP	167	O	1	1	1[O],
TRP	167	CA	5	1	1[P], 1[N], 3[O],
TRP	167	CE2	15	1	1[P], 4[O], 9[C], 1[N],
TRP	167	N	1	1	1[O],
TRP	167	CD2	14	1	1[P], 1[N], 8[C], 4[O],
TRP	167	CB	7	1	1[N], 2[C], 3[O], 1[P],
TRP	167	NE1	15	1	1[N], 4[O], 9[C], 1[P],
TRP	167	CD1	15	1	1[N], 9[C], 4[O], 1[P],
TRP	167	CZ2	15	1	1[N], 4[O], 9[C], 1[P],
TRP	167	C	2	1	2[O],
TRP	167	CG	13	1	1[N], 7[C], 4[O], 1[P],
ASN	168	CG	9	1	5[C], 3[O], 1[P],
ASN	168	CB	3	1	2[O], 1[C],
ASN	168	CA	2	1	2[O],
ASN	168	ND2	11	1	4[O], 6[C], 1[P],
ASN	168	N	3	1	2[O], 1[C],
ASN	168	OD1	9	1	1[P], 4[O], 4[C],
LEU	177	CD1	1	1	1[O],
SER	184	OG	1	1	1[O],
SER	212	CB	4	1	1[C], 3[O],
SER	212	OG	1	1	1[O],
SER	212	O	2	1	2[O],
SER	212	CA	1	1	1[O],
SER	212	C	2	1	2[O],
HIS	213	CG	10	1	1[P], 4[O], 4[C], 1[N],
HIS	213	CA	4	1	3[O], 1[C],
HIS	213	NE2	12	1	6[C], 4[O], 1[N], 1[P],
HIS	213	ND1	12	1	1[N], 4[O], 6[C], 1[P],
HIS	213	CE1	13	1	1[P], 1[N], 7[C], 4[O],
HIS	213	CD2	12	1	1[P], 1[N], 6[C], 4[O],
HIS	213	CB	6	1	1[P], 4[O], 1[C],
HIS	213	N	3	1	1[C], 2[O],
HIS	234	CE1	10	1	1[N], 4[O], 4[C], 1[P],
HIS	234	CD2	12	1	1[P], 1[N], 4[O], 6[C],
HIS	234	N	1	1	1[O],
HIS	234	ND1	10	1	1[P], 4[C], 4[O], 1[N],
HIS	234	CG	11	1	1[P], 1[N], 4[O], 5[C],
HIS	234	C	4	1	1[C], 3[O],
HIS	234	CA	3	1	2[O], 1[C],
HIS	234	O	9	1	4[O], 4[C], 1[P],
HIS	234	NE2	12	1	1[P], 1[N], 6[C], 4[O],
HIS	234	CB	7	1	1[P], 3[O], 3[C],
SER	235	OG	1	1	1[O],
SER	235	N	1	1	1[O],
SER	235	CA	1	1	1[O],
GLN	243	NE2	1	1	1[O],
GLN	243	CG	1	1	1[O],
ARG	245	C	1	1	1[O],
ARG	245	CD	9	1	4[C], 4[O], 1[P],
ARG	245	CB	5	1	2[O], 3[C],
ARG	245	N	1	1	1[O],
ARG	245	CA	3	1	2[O], 1[C],
ARG	245	NE	9	1	1[P], 4[C], 4[O],
ARG	245	CZ	9	1	4[O], 4[C], 1[P],
ARG	245	O	3	1	1[C], 2[O],
ARG	245	CG	7	1	3[O], 4[C],
ASN	265	CB	5	1	2[O], 3[C],
ASN	265	ND2	9	1	4[C], 4[O], 1[P],
ASN	265	OD1	8	1	1[P], 4[C], 3[O],
ASN	265	CG	8	1	3[O], 4[C], 1[P],
ASN	265	CA	1	1	1[O],
ASP	267	O	1	1	1[C],
ASP	267	OD1	6	1	2[O], 4[C],
ASP	267	CA	4	1	3[C], 1[O],
ASP	267	CB	6	1	4[C], 2[O],
ASP	267	CG	6	1	4[C], 2[O],
ASP	267	N	1	1	1[C],
ASP	267	OD2	6	1	4[C], 2[O],
ASP	267	C	1	1	1[C],
ALA	269	C	1	1	1[C],
ALA	269	CA	1	1	1[C],
ALA	269	N	1	1	1[C],
ALA	269	CB	1	1	1[C],
PHE	270	CE1	9	1	4[O], 4[C], 1[P],
PHE	270	CZ	9	1	1[P], 4[O], 4[C],
PHE	270	CD1	9	1	4[C], 4[O], 1[P],
PHE	270	CA	1	1	1[C],
PHE	270	CD2	5	1	2[O], 3[C],
PHE	270	CE2	6	1	4[C], 2[O],
PHE	270	CG	6	1	2[O], 4[C],
PHE	270	CB	5	1	2[O], 3[C],
PHE	270	N	1	1	1[C],
GLY	305	O	1	1	1[O],
SER	306	O	4	1	2[O], 2[C],
SER	306	C	2	1	2[O],
ASP	307	CB	12	1	1[P], 6[C], 4[O], 1[N],
ASP	307	C	8	1	1[P], 2[O], 5[C],
ASP	307	OD2	15	1	1[N], 9[C], 4[O], 1[P],
ASP	307	CG	14	1	1[P], 4[O], 8[C], 1[N],
ASP	307	CA	10	1	1[N], 5[C], 3[O], 1[P],
ASP	307	N	4	1	1[C], 2[O], 1[P],
ASP	307	O	13	1	1[P], 1[N], 3[O], 8[C],
ASP	307	OD1	15	1	1[N], 9[C], 4[O], 1[P],
PHE	308	O	5	1	3[C], 1[O], 1[P],
PHE	308	N	2	1	1[C], 1[O],
PHE	308	C	1	1	1[O],
ASP	309	N	1	1	1[C],
ASP	309	CA	3	1	3[C],
ASP	309	O	9	1	1[P], 1[O], 6[C], 1[N],
ASP	309	CB	1	1	1[C],
ASP	309	C	9	1	1[P], 1[N], 1[O], 6[C],
GLY	310	N	13	1	3[O], 8[C], 1[N], 1[P],
GLY	310	C	15	1	1[P], 1[N], 4[O], 9[C],
GLY	310	CA	14	1	1[P], 3[O], 9[C], 1[N],
GLY	310	O	15	1	9[C], 4[O], 1[N], 1[P],
LEU	312	CG	13	1	1[P], 4[O], 8[C],
LEU	312	CA	13	1	3[O], 9[C], 1[P],
LEU	312	CD2	14	1	9[C], 4[O], 1[P],
LEU	312	O	4	1	4[C],
LEU	312	CB	11	1	1[P], 8[C], 2[O],
LEU	312	N	14	1	1[N], 3[O], 9[C], 1[P],
LEU	312	CD1	8	1	1[P], 3[O], 4[C],
LEU	312	C	7	1	7[C],
ILE	313	CG1	1	1	1[C],
ILE	313	CA	1	1	1[C],
ILE	313	N	5	1	5[C],
ILE	313	CB	1	1	1[C],
ILE	313	CG2	4	1	4[C],
Total = 132


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