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: 2PN_B_22(2HAW) / Model_24(2HAW/B) = [4.2]	Download	397.66	11.95	MSKILVFGHQNPDTDAIGAAIAFSHLQNELGKETEAVALGTPNEETQYALDHFQLSAPRVVESAKAENADVMLVDHNEFQQSISDISEVNILAVVDHHRIANFETANPLYYRAEPVGCTSTIILKLYKENQVTIPKEIAGIMLSAIISDTLLFKSPTCTPEDEAAAKELAAIAEVDLNTYGLEMLKAGTNLSDKSAAVLLDLDAKSFPMGSSNVRIAQVNTVDLNEVMDRQAELEAAMEDEMKANGYDLFVLVVTNILDSDSELLVAGKGKEKVEEAFQTTLTNNRALLKGVVSRKKQVVPQLTAVFS
Consensus [pKd Mean = 4.20]	-	397 (s=0)	11 (s=0)	MSKILVFGHQNPDTDAIGAAIAFSHLQNELGKETEAVALGTPNEETQYALDHFQLSAPRVVESAKAENADVMLVDHNEFQQSISDISEVNILAVVDHHRIANFETANPLYYRAEPVGCTSTIILKLYKENQVTIPKEIAGIMLSAIISDTLLFKSPTCTPEDEAAAKELAAIAEVDLNTYGLEMLKAGTNLSDKSAAVLLDLDAKSFPMGSSNVRIAQVNTVDLNEVMDRQAELEAAMEDEMKANGYDLFVLVVTNILDSDSELLVAGKGKEKVEEAFQTTLTNNRALLKGVVSRKKQVVPQLTAVFS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	9	ND1	7	1	1[P], 5[O], 1[N],
HIS	9	CE1	8	1	2[P], 5[O], 1[N],
HIS	9	CG	6	1	1[N], 1[P], 4[O],
HIS	9	NE2	8	1	5[O], 2[P], 1[N],
HIS	9	CD2	8	1	1[N], 2[P], 5[O],
ASP	13	CG	8	1	1[N], 2[P], 5[O],
ASP	13	OD2	7	1	1[N], 2[P], 4[O],
ASP	13	OD1	9	1	1[N], 2[P], 6[O],
ASP	15	OD1	5	1	3[O], 1[P], 1[N],
ASP	15	OD2	4	1	1[P], 3[O],
ASP	15	CG	5	1	1[P], 3[O], 1[N],
ASP	75	OD2	9	1	6[O], 2[P], 1[N],
ASP	75	OD1	8	1	1[N], 2[P], 5[O],
ASP	75	CG	8	1	5[O], 2[P], 1[N],
GLN	81	OE1	4	1	1[N], 1[P], 2[O],
GLN	81	NE2	1	1	1[O],
GLN	81	CD	2	1	2[O],
ASP	96	OD2	4	1	1[P], 2[O], 1[N],
ASP	96	CG	2	1	2[O],
HIS	97	NE2	9	1	1[N], 2[P], 6[O],
HIS	97	CG	7	1	1[N], 2[P], 4[O],
HIS	97	CE1	9	1	2[P], 6[O], 1[N],
HIS	97	ND1	7	1	2[P], 4[O], 1[N],
HIS	97	CD2	7	1	1[N], 4[O], 2[P],
HIS	98	ND1	9	1	1[N], 2[P], 6[O],
HIS	98	CE1	9	1	6[O], 2[P], 1[N],
HIS	98	CD2	9	1	6[O], 2[P], 1[N],
HIS	98	CG	9	1	1[N], 2[P], 6[O],
HIS	98	NE2	9	1	1[N], 6[O], 2[P],
CYS	118	SG	1	1	1[O],
THR	119	OG1	5	1	1[P], 3[O], 1[N],
SER	148	OG	3	1	2[O], 1[P],
ASP	149	OD2	9	1	6[O], 2[P], 1[N],
ASP	149	OD1	8	1	1[N], 2[P], 5[O],
ASP	149	CG	8	1	1[N], 5[O], 2[P],
SER	155	OG	1	1	1[O],
THR	157	OG1	6	1	1[N], 3[O], 2[P],
THR	157	CG2	5	1	1[P], 3[O], 1[N],
ASP	203	OD1	9	1	6[O], 2[P], 1[N],
ASP	203	OD2	8	1	5[O], 2[P], 1[N],
ASP	203	CG	8	1	1[N], 5[O], 2[P],
LYS	205	CE	9	1	1[N], 6[O], 2[P],
LYS	205	CD	9	1	2[P], 6[O], 1[N],
LYS	205	CG	8	1	5[O], 2[P], 1[N],
LYS	205	NZ	9	1	1[N], 6[O], 2[P],
PHE	207	CZ	5	1	3[O], 1[P], 1[N],
PHE	207	CE2	4	1	1[P], 2[O], 1[N],
PHE	207	CG	1	1	1[O],
PHE	207	CD1	1	1	1[O],
PHE	207	CD2	1	1	1[O],
PHE	207	CE1	2	1	1[O], 1[P],
ILE	216	CD1	1	1	1[O],
ILE	216	CG2	1	1	1[O],
GLN	218	CG	3	1	2[O], 1[P],
GLN	218	CD	6	1	1[P], 4[O], 1[N],
GLN	218	NE2	4	1	1[P], 3[O],
GLN	218	OE1	7	1	2[P], 4[O], 1[N],
SER	294	OG	8	1	2[P], 5[O], 1[N],
ARG	295	CD	8	1	2[P], 5[O], 1[N],
ARG	295	NE	9	1	2[P], 6[O], 1[N],
ARG	295	CZ	9	1	2[P], 6[O], 1[N],
ARG	295	CG	8	1	1[N], 5[O], 2[P],
LYS	296	CD	9	1	2[P], 6[O], 1[N],
LYS	296	CE	9	1	6[O], 2[P], 1[N],
LYS	296	CG	9	1	6[O], 2[P], 1[N],
LYS	296	NZ	9	1	1[N], 2[P], 6[O],
VAL	299	CG2	1	1	1[O],
VAL	300	CG1	1	1	1[O],
VAL	300	CG2	4	1	1[P], 3[O],
Total = 69


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