Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: AN2_B_4(4U7O) / Model_22(4U7O/B) = [9.2]	Download	739.63	13.37	MKRYLQFWLVNLSVSLILIAGMALTWISKGIGLFLLALSLGQGGYWLFCLWKWEVAFETLHQPLLTSSEYFLEKGQEDLKSLAQYVSALKTKVSQQDQQYKDLAETMEVLLSHLTMGTFLVSAQGQMLLSSRSLPHYFPDVDGDISSLDDLKRMDIRNLVHQAFDQKTRLKQEVSGFHEGDLILEVTAVPVFSPTQSVEAVLVLLYDLTTIRTYEKLNLAFVSNASHELRTPVTSIKGFAETIKGMSAEEEALKDDFLDIIYKESLRLEHIVEHLLTLSKAQQMPIQWTTLSLAEFVQDLTQSLQPQLKKKDLQLKVQVPDDVTLVSDSQLLSQILLNLLSNAIRYTEQGGKIEVKTQKVNEGIKISVSDTGIGISQLEQDRIFERFYRVNKGRSRQTGGTGLGLAIVKELSQLLGGQVTVTSQLGRGSCFTIFLPNQSFAQD
Complex: ADP_A_7(3DGE) / Model_7(3DGE/A) = [6.9]	Download	801.62	17.79	MKRYLQFWLVNLSVSLILIAGMALTWISKGIGLFLLALSLGQGGYWLFCLWKWEVAFETLHQPLLTSSEYFLEKGQEDLKSLAQYVSALKTKVSQQDQQYKDLAETMEVLLSHLTMGTFLVSAQGQMLLSSRSLPHYFPDVDGDISSLDDLKRMDIRNLVHQAFDQKTRLKQEVSGFHEGDLILEVTAVPVFSPTQSVEAVLVLLYDLTTIRTYEKLNLAFVSNASHELRTPVTSIKGFAETIKGMSAEEEALKDDFLDIIYKESLRLEHIVEHLLTLSKAQQMPIQWTTLSLAEFVQDLTQSLQPQLKKKDLQLKVQVPDDVTLVSDSQLLSQILLNLLSNAIRYTEQGGKIEVKTQKVNEGIKISVSDTGIGISQLEQDRIFERFYRVNKGRSRQTGGTGLGLAIVKELSQLLGGQVTVTSQLGRGSCFTIFLPNQSFAQD
Consensus [pKd Mean = 8.05]	-	770 (s=31)	15 (s=2)	MKRYLQFWLVNLSVSLILIAGMALTWISKGIGLFLLALSLGQGGYWLFCLWKWEVAFETLHQPLLTSSEYFLEKGQEDLKSLAQYVSALKTKVSQQDQQYKDLAETMEVLLSHLTMGTFLVSAQGQMLLSSRSLPHYFPDVDGDISSLDDLKRMDIRNLVHQAFDQKTRLKQEVSGFHEGDLILEVTAVPVFSPTQSVEAVLVLLYDLTTIRTYEKLNLAFVSNASHELRTPVTSIKGFAETIKGMSAEEEALKDDFLDIIYKESLRLEHIVEHLLTLSKAQQMPIQWTTLSLAEFVQDLTQSLQPQLKKKDLQLKVQVPDDVTLVSDSQLLSQILLNLLSNAIRYTEQGGKIEVKTQKVNEGIKISVSDTGIGISQLEQDRIFERFYRVNKGRSRQTGGTGLGLAIVKELSQLLGGQVTVTSQLGRGSCFTIFLPNQSFAQD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	224	CG	1	2	1[O],
ASN	224	ND2	1	2	1[O],
HIS	227	CE1	9	2	6[O], 1[N], 2[P],
HIS	227	CD2	8	2	2[P], 5[O], 1[N],
HIS	227	NE2	9	2	2[P], 1[N], 6[O],
HIS	227	ND1	8	2	2[P], 5[O], 1[N],
HIS	227	CG	8	2	5[O], 1[N], 2[P],
GLU	228	OE1	1	2	1[O],
GLU	228	OE2	6	2	5[O], 1[P],
GLU	228	CD	3	2	2[O], 1[P],
ARG	230	NE	2	2	2[O],
ARG	230	CZ	4	2	1[P], 1[N], 2[O],
HIS	274	CG	1	2	1[O],
HIS	274	CE1	2	2	2[O],
HIS	274	ND1	3	2	2[O], 1[P],
ASN	338	CG	17	2	10[O], 2[N], 1[C], 4[P],
ASN	338	ND2	10	2	2[P], 8[O],
ASN	338	OD1	20	2	4[P], 12[O], 2[N], 2[C],
LEU	339	CD2	11	2	5[C], 4[N], 2[O],
LEU	339	CG	6	2	2[O], 4[N],
SER	341	OG	1	2	1[O],
ASN	342	CG	54	2	4[P], 19[O], 11[N], 20[C],
ASN	342	OD1	54	2	4[P], 20[C], 11[N], 19[O],
ASN	342	ND2	54	2	4[P], 19[O], 11[N], 20[C],
ARG	345	CZ	11	2	1[N], 8[O], 2[P],
ARG	345	NE	10	2	2[P], 7[O], 1[N],
ARG	345	CG	5	2	2[P], 1[N], 2[O],
ARG	345	CD	12	2	2[P], 9[O], 1[N],
TYR	346	CZ	54	2	20[C], 19[O], 11[N], 4[P],
TYR	346	CD1	45	2	11[N], 12[O], 20[C], 2[P],
TYR	346	CE2	54	2	4[P], 11[N], 19[O], 20[C],
TYR	346	CD2	52	2	20[C], 11[N], 17[O], 4[P],
TYR	346	CG	47	2	3[P], 20[C], 11[N], 13[O],
TYR	346	CE1	52	2	20[C], 17[O], 11[N], 4[P],
THR	347	OG1	1	2	1[N],
THR	347	CG2	4	2	2[C], 2[N],
ILE	353	CG1	1	2	1[N],
ILE	353	CD1	3	2	2[N], 1[C],
ILE	353	CG2	1	2	1[N],
VAL	368	CG1	3	2	1[C], 2[N],
ASP	370	OD2	20	2	10[C], 10[N],
ASP	370	CG	16	2	8[C], 8[N],
ASP	370	OD1	14	2	7[N], 7[C],
ILE	373	CD1	18	2	9[C], 6[N], 3[O],
ILE	373	CG1	16	2	1[O], 7[N], 8[C],
ILE	373	CG2	13	2	7[C], 1[O], 5[N],
ILE	375	CG1	33	2	4[O], 10[N], 19[C],
ILE	375	CD1	34	2	19[C], 5[O], 10[N],
ILE	375	CG2	31	2	8[N], 5[O], 18[C],
GLU	379	OE2	1	2	1[O],
GLU	379	CD	5	2	2[O], 3[C],
GLU	379	CG	3	2	2[O], 1[C],
GLU	379	OE1	10	2	5[C], 2[N], 3[O],
ILE	383	CG2	36	2	19[C], 9[O], 6[N], 2[P],
ILE	383	CG1	32	2	9[O], 5[N], 16[C], 2[P],
ILE	383	CD1	39	2	9[N], 8[O], 20[C], 2[P],
PHE	384	CE2	3	2	2[O], 1[C],
PHE	384	CE1	1	2	1[O],
PHE	384	CD1	3	2	1[C], 2[O],
PHE	384	CG	2	2	2[O],
PHE	384	CD2	4	2	1[P], 3[O],
TYR	388	CZ	12	2	6[C], 6[O],
TYR	388	CD1	8	2	4[C], 4[O],
TYR	388	CE1	5	2	2[O], 3[C],
TYR	388	CE2	19	2	1[N], 8[O], 10[C],
TYR	388	CG	20	2	10[O], 10[C],
TYR	388	CD2	24	2	10[C], 2[N], 11[O], 1[P],
ARG	389	NE	31	2	4[P], 16[O], 1[N], 10[C],
ARG	389	CZ	24	2	3[P], 8[C], 1[N], 12[O],
ARG	389	CD	31	2	17[O], 1[N], 9[C], 4[P],
ARG	389	CG	34	2	10[C], 19[O], 1[N], 4[P],
VAL	390	CG1	26	2	6[O], 5[N], 15[C],
VAL	390	CG2	33	2	7[N], 8[O], 18[C],
ASN	391	OD1	2	2	2[O],
ASN	391	CG	1	2	1[O],
LYS	392	CE	1	2	1[O],
LYS	392	CD	1	2	1[O],
LYS	392	NZ	2	2	1[N], 1[O],
LYS	392	CG	1	2	1[O],
SER	395	OG	5	2	1[N], 2[O], 2[C],
THR	398	OG1	8	2	2[C], 5[O], 1[P],
THR	398	CG2	10	2	1[P], 6[O], 3[C],
THR	401	CG2	11	2	2[P], 8[O], 1[N],
THR	401	OG1	18	2	4[P], 12[O], 1[N], 1[C],
LEU	403	CD2	6	2	6[O],
LEU	403	CG	10	2	4[P], 6[O],
LEU	403	CD1	10	2	3[P], 7[O],
LEU	405	CG	45	2	4[P], 16[O], 7[N], 18[C],
LEU	405	CD1	54	2	11[N], 19[O], 20[C], 4[P],
LEU	405	CD2	37	2	4[P], 7[N], 11[O], 15[C],
ILE	407	CD1	4	2	4[O],
ILE	407	CG1	2	2	2[O],
VAL	408	CG1	1	2	1[O],
VAL	408	CG2	6	2	2[P], 4[O],
VAL	421	CG2	20	2	10[N], 10[C],
SER	423	OG	14	2	8[C], 6[N],
LEU	425	CD1	1	2	1[C],
SER	429	OG	22	2	12[C], 10[N],
PHE	431	CD1	22	2	11[C], 10[N], 1[O],
PHE	431	CD2	18	2	2[O], 8[N], 8[C],
PHE	431	CE2	33	2	10[N], 7[O], 14[C], 2[P],
PHE	431	CG	16	2	8[N], 8[C],
PHE	431	CE1	29	2	14[C], 5[O], 10[N],
PHE	431	CZ	36	2	18[C], 10[N], 6[O], 2[P],
Total = 104


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