Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: COA_C_3(1A59) / Model_81(1A59/A) = [7.0]	Download	1140.86	22.70	MSEATGKKAVLHLDGKEIELPIYSGTLGPDVIDVKDVLASGHFTFDPGFMATASCESKITFIDGDKGILLHRGYPIDQLATQADYLETCYLLLNGELPTAEQKVEFDAKVRAHTMVHDQVSRFFNGFRRDAHPMAIMVGVVGALSAFYHNNLDIEDINHREITAIRLIAKIPTLAAWSYKYTVGQPFIYPRNDLNYAENFLHMMFATPADRDYKVNPVLARAMDRIFTLHADHEQNASTSTVRLAGSTGANPYACISAGISALWGPAHGGANEAVLKMLDEIGSVENVAEFMEKVKRKEVKLMGFGHRVYKNFDPRAKVMKQTCDEVLEALGINDPQLALAMELERIALNDPYFVERKLYPNVDFYSGIILKAIGIPTEMFTVIFALARTVGWISHWLEMHSGPYKIGRPRQLYTGEVQRDIKR
Consensus [pKd Mean = 7.00]	-	1140 (s=0)	22 (s=0)	MSEATGKKAVLHLDGKEIELPIYSGTLGPDVIDVKDVLASGHFTFDPGFMATASCESKITFIDGDKGILLHRGYPIDQLATQADYLETCYLLLNGELPTAEQKVEFDAKVRAHTMVHDQVSRFFNGFRRDAHPMAIMVGVVGALSAFYHNNLDIEDINHREITAIRLIAKIPTLAAWSYKYTVGQPFIYPRNDLNYAENFLHMMFATPADRDYKVNPVLARAMDRIFTLHADHEQNASTSTVRLAGSTGANPYACISAGISALWGPAHGGANEAVLKMLDEIGSVENVAEFMEKVKRKEVKLMGFGHRVYKNFDPRAKVMKQTCDEVLEALGINDPQLALAMELERIALNDPYFVERKLYPNVDFYSGIILKAIGIPTEMFTVIFALARTVGWISHWLEMHSGPYKIGRPRQLYTGEVQRDIKR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	50	CG	5	1	4[O], 1[P],
MET	50	SD	9	1	1[C], 2[P], 6[O],
MET	50	CE	13	1	4[C], 2[P], 7[O],
PRO	266	CG	4	1	3[C], 1[N],
PRO	266	CD	1	1	1[C],
HIS	268	CG	3	1	1[N], 2[C],
HIS	268	CE1	2	1	1[N], 1[C],
HIS	268	ND1	4	1	1[N], 3[C],
HIS	268	CD2	1	1	1[C],
HIS	268	NE2	1	1	1[C],
VAL	275	CG2	4	1	1[O], 2[C], 1[N],
MET	278	CE	5	1	2[N], 1[O], 2[C],
MET	292	CG	2	1	1[N], 1[C],
VAL	295	CG1	2	1	1[N], 1[C],
LYS	296	CD	3	1	1[C], 2[N],
LYS	296	CG	3	1	2[N], 1[C],
LYS	296	CE	2	1	1[N], 1[C],
VAL	300	CG1	3	1	1[N], 2[C],
LYS	301	CE	42	1	6[N], 19[C], 14[O], 3[P],
LYS	301	CD	40	1	2[P], 12[O], 19[C], 7[N],
LYS	301	CG	34	1	18[C], 1[P], 9[O], 6[N],
LYS	301	NZ	41	1	19[C], 13[O], 2[P], 7[N],
LEU	302	CD1	4	1	2[C], 2[N],
LEU	302	CG	8	1	3[N], 4[C], 1[O],
LEU	302	CD2	5	1	3[C], 2[N],
MET	303	CE	23	1	3[O], 14[C], 6[N],
MET	303	SD	12	1	4[N], 6[C], 2[O],
MET	303	CG	12	1	4[N], 6[C], 2[O],
PHE	305	CD2	6	1	3[N], 2[C], 1[O],
PHE	305	CD1	10	1	1[O], 5[C], 4[N],
PHE	305	CE1	4	1	2[N], 1[C], 1[O],
PHE	305	CE2	1	1	1[N],
PHE	305	CZ	1	1	1[N],
PHE	305	CG	12	1	4[N], 6[C], 2[O],
HIS	307	CE1	5	1	1[N], 4[C],
HIS	307	ND1	11	1	1[N], 7[C], 3[O],
HIS	307	CG	10	1	7[C], 2[O], 1[N],
HIS	307	NE2	4	1	4[C],
HIS	307	CD2	6	1	4[C], 2[O],
ARG	308	NE	16	1	8[O], 2[P], 6[C],
ARG	308	CD	11	1	4[C], 2[P], 5[O],
ARG	308	CG	9	1	4[C], 4[O], 1[P],
ARG	308	CZ	14	1	2[P], 7[O], 5[C],
LYS	311	NZ	18	1	8[O], 2[P], 8[C],
LYS	311	CE	8	1	2[C], 1[P], 5[O],
LYS	311	CD	5	1	1[C], 3[O], 1[P],
LYS	311	CG	1	1	1[O],
ASP	314	OD2	1	1	1[C],
ARG	357	NE	17	1	9[C], 3[O], 5[N],
ARG	357	CZ	20	1	5[O], 1[P], 9[C], 5[N],
ARG	357	CG	15	1	7[C], 3[O], 5[N],
ARG	357	CD	17	1	9[C], 3[O], 5[N],
LEU	359	CD2	23	1	6[O], 12[C], 5[N],
LEU	359	CD1	27	1	14[C], 6[O], 1[P], 6[N],
LEU	359	CG	21	1	11[C], 5[O], 5[N],
ASN	362	ND2	8	1	5[C], 1[O], 2[N],
ASN	362	OD1	18	1	4[N], 11[C], 3[O],
ASN	362	CG	13	1	8[C], 2[O], 3[N],
VAL	363	CG1	3	1	1[O], 1[C], 1[N],
ASP	364	OD2	7	1	4[C], 1[O], 2[N],
ASP	364	CG	5	1	1[N], 1[O], 3[C],
ASP	364	OD1	4	1	1[N], 1[O], 2[C],
PHE	385	CE2	1	1	1[C],
Total = 63


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