Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 2PN_A_6(2ENX) / Model_3(2ENX/A) = [3.3]	Download	367.59	6.12	MSKILVFGHQNPDSDAIGSSVAFAYLAKEAYGLDTEAVALGTPNEETAFVLNYFGVEAPRVITSAKAEGAEQVILTDHNEFQQSVSDIAEVEVYGVVDHHRVANFETASPLYMRLEPVGSASSIVYRMFKEHGVAVPKEIAGLMLSGLISDTLLLKSPTTHPTDKIIAPELAELAGVNLEEYGLAMLKAGTNLASKSAEELIDIDAKTFELNGNNVRVAQVNTVDIAEVLERQAEIEAAMQAANESNGYSDFVLMITDIVNSNSEILALGANMDKVEAAFNFKLENNHAFLAGAVSRKKQVVPQLTESFNA
Consensus [pKd Mean = 3.30]	-	367 (s=0)	6 (s=0)	MSKILVFGHQNPDSDAIGSSVAFAYLAKEAYGLDTEAVALGTPNEETAFVLNYFGVEAPRVITSAKAEGAEQVILTDHNEFQQSVSDIAEVEVYGVVDHHRVANFETASPLYMRLEPVGSASSIVYRMFKEHGVAVPKEIAGLMLSGLISDTLLLKSPTTHPTDKIIAPELAELAGVNLEEYGLAMLKAGTNLASKSAEELIDIDAKTFELNGNNVRVAQVNTVDIAEVLERQAEIEAAMQAANESNGYSDFVLMITDIVNSNSEILALGANMDKVEAAFNFKLENNHAFLAGAVSRKKQVVPQLTESFNA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	9	NE2	8	1	2[P], 1[N], 5[O],
HIS	9	ND1	6	1	1[P], 4[O], 1[N],
HIS	9	CE1	8	1	2[P], 1[N], 5[O],
HIS	9	CG	6	1	4[O], 1[N], 1[P],
HIS	9	CD2	8	1	5[O], 1[N], 2[P],
ASP	13	OD2	8	1	2[P], 1[N], 5[O],
ASP	13	CG	8	1	5[O], 1[N], 2[P],
ASP	13	OD1	8	1	5[O], 1[N], 2[P],
ASP	15	OD1	4	1	1[P], 3[O],
ASP	15	CG	5	1	1[P], 3[O], 1[N],
ASP	15	OD2	5	1	1[P], 3[O], 1[N],
ASP	77	CG	8	1	2[P], 1[N], 5[O],
ASP	77	OD2	8	1	5[O], 1[N], 2[P],
ASP	77	OD1	8	1	5[O], 1[N], 2[P],
GLN	83	OE1	2	1	2[O],
GLN	83	NE2	2	1	2[O],
GLN	83	CD	2	1	2[O],
ASP	98	CG	1	1	1[O],
ASP	98	OD2	4	1	1[P], 2[O], 1[N],
ASP	98	OD1	1	1	1[O],
HIS	99	CD2	7	1	2[P], 1[N], 4[O],
HIS	99	ND1	8	1	5[O], 1[N], 2[P],
HIS	99	NE2	9	1	6[O], 1[N], 2[P],
HIS	99	CE1	9	1	6[O], 1[N], 2[P],
HIS	99	CG	6	1	2[P], 3[O], 1[N],
HIS	100	NE2	9	1	6[O], 1[N], 2[P],
HIS	100	CG	9	1	6[O], 1[N], 2[P],
HIS	100	CE1	9	1	6[O], 1[N], 2[P],
HIS	100	ND1	9	1	6[O], 1[N], 2[P],
HIS	100	CD2	9	1	6[O], 1[N], 2[P],
SER	120	OG	1	1	1[O],
SER	150	OG	2	1	1[O], 1[P],
ASP	151	OD1	9	1	2[P], 1[N], 6[O],
ASP	151	OD2	9	1	6[O], 1[N], 2[P],
ASP	151	CG	9	1	6[O], 1[N], 2[P],
SER	157	OG	2	1	2[O],
THR	159	CG2	6	1	4[O], 1[N], 1[P],
THR	159	OG1	7	1	4[O], 1[N], 2[P],
ASP	205	CG	7	1	2[P], 1[N], 4[O],
ASP	205	OD1	8	1	5[O], 1[N], 2[P],
ASP	205	OD2	8	1	5[O], 1[N], 2[P],
LYS	207	CG	7	1	4[O], 1[N], 2[P],
LYS	207	CD	9	1	2[P], 1[N], 6[O],
LYS	207	NZ	9	1	2[P], 1[N], 6[O],
LYS	207	CE	9	1	6[O], 1[N], 2[P],
PHE	209	CE1	3	1	1[P], 2[O],
PHE	209	CZ	4	1	1[P], 1[N], 2[O],
PHE	209	CD1	1	1	1[O],
PHE	209	CD2	1	1	1[O],
PHE	209	CE2	3	1	2[O], 1[P],
GLN	220	OE1	8	1	5[O], 1[N], 2[P],
GLN	220	CD	6	1	4[O], 1[N], 1[P],
GLN	220	NE2	4	1	3[O], 1[P],
GLN	220	CG	4	1	3[O], 1[P],
MET	255	CE	3	1	2[O], 1[P],
MET	255	SD	4	1	3[O], 1[P],
SER	296	OG	8	1	5[O], 1[N], 2[P],
ARG	297	NE	9	1	6[O], 1[N], 2[P],
ARG	297	CZ	9	1	6[O], 1[N], 2[P],
ARG	297	CD	8	1	2[P], 1[N], 5[O],
ARG	297	CG	8	1	5[O], 1[N], 2[P],
LYS	298	CD	9	1	6[O], 1[N], 2[P],
LYS	298	CE	9	1	6[O], 1[N], 2[P],
LYS	298	NZ	9	1	2[P], 1[N], 6[O],
LYS	298	CG	9	1	2[P], 1[N], 6[O],
VAL	301	CG2	1	1	1[O],
VAL	302	CG2	4	1	2[O], 1[N], 1[P],
VAL	302	CG1	1	1	1[O],
Total = 68


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