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: ATP_A_4(3SL2) / Model_6(3SL2/A) = [7.9]	Download	1040.05	27.85	MFSKLKKTWYADDFSYFIRNFGVFTLIFSTMTLIILQVMHSSLYTSVDDKLHGLSENPQAVIQLAINRATEEIKDLENARADASKVEIKPNVSSNTEVILFDKDFTQLLSGNRFLGLDKIKLEKKELGHIYQIQVFNSYGQEEIYRVILMETNISSVSTNIKYAAVLINTSQLEQASQKHEQLIVVVMASFWILSLLASLYLARVSVRPLLESMQKQQSFVENASHELRTPLAVLQNRLETLFRKPEATIMDVSESIASSLEEVRNMRFLTTSLLNLARRDDGIKPELAEVPTSFFNTTFTNYEMIASENNRVFRFENRIHRTIVTDQLLLKQLMTILFDNAVKYTEEDGEIDFLISATDRNLYLLVSDNGIGISTEDKKKIFDRFYRVDKARTRQKGGFGLGLSLAKQIVDALKGTVTVKDNKPKGTIFEVKIAIQTPSKKKK
Consensus [pKd Mean = 7.90]	-	1040 (s=0)	27 (s=0)	MFSKLKKTWYADDFSYFIRNFGVFTLIFSTMTLIILQVMHSSLYTSVDDKLHGLSENPQAVIQLAINRATEEIKDLENARADASKVEIKPNVSSNTEVILFDKDFTQLLSGNRFLGLDKIKLEKKELGHIYQIQVFNSYGQEEIYRVILMETNISSVSTNIKYAAVLINTSQLEQASQKHEQLIVVVMASFWILSLLASLYLARVSVRPLLESMQKQQSFVENASHELRTPLAVLQNRLETLFRKPEATIMDVSESIASSLEEVRNMRFLTTSLLNLARRDDGIKPELAEVPTSFFNTTFTNYEMIASENNRVFRFENRIHRTIVTDQLLLKQLMTILFDNAVKYTEEDGEIDFLISATDRNLYLLVSDNGIGISTEDKKKIFDRFYRVDKARTRQKGGFGLGLSLAKQIVDALKGTVTVKDNKPKGTIFEVKIAIQTPSKKKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	337	CG1	7	1	5[O], 2[P],
ILE	337	CD1	6	1	2[P], 4[O],
ILE	337	CG2	15	1	2[C], 9[O], 3[P], 1[N],
LEU	338	CG	2	1	1[O], 1[N],
LEU	338	CD2	5	1	2[C], 1[O], 2[N],
ASP	340	OD2	5	1	1[P], 4[O],
ASP	340	CG	3	1	3[O],
ASN	341	CG	31	1	3[P], 5[N], 10[C], 13[O],
ASN	341	ND2	31	1	10[C], 13[O], 3[P], 5[N],
ASN	341	OD1	31	1	3[P], 5[N], 13[O], 10[C],
LYS	344	NZ	16	1	3[C], 10[O], 3[P],
LYS	344	CD	19	1	2[N], 3[P], 9[O], 5[C],
LYS	344	CG	9	1	5[O], 3[C], 1[P],
LYS	344	CE	14	1	3[P], 2[C], 9[O],
TYR	345	CG	21	1	6[O], 9[C], 5[N], 1[P],
TYR	345	CE2	30	1	5[N], 3[P], 10[C], 12[O],
TYR	345	CZ	30	1	10[C], 12[O], 5[N], 3[P],
TYR	345	CD2	26	1	9[O], 10[C], 5[N], 2[P],
TYR	345	CE1	26	1	10[C], 9[O], 5[N], 2[P],
TYR	345	CD1	21	1	5[N], 1[P], 6[O], 9[C],
THR	346	CG2	4	1	2[C], 2[N],
VAL	367	CG1	1	1	1[N],
ASP	369	OD2	10	1	5[C], 5[N],
ASP	369	CG	8	1	4[N], 4[C],
ASP	369	OD1	8	1	4[C], 4[N],
ILE	372	CG1	12	1	6[C], 1[O], 5[N],
ILE	372	CD1	12	1	4[N], 1[O], 7[C],
ILE	372	CG2	3	1	1[C], 2[N],
ILE	374	CG1	17	1	10[C], 2[O], 5[N],
ILE	374	CD1	18	1	3[O], 10[C], 5[N],
ILE	374	CG2	15	1	4[N], 2[O], 9[C],
ASP	378	CG	1	1	1[O],
ASP	378	OD2	1	1	1[O],
ILE	382	CD1	20	1	1[P], 5[N], 10[C], 4[O],
ILE	382	CG2	20	1	10[C], 5[O], 1[P], 4[N],
ILE	382	CG1	17	1	9[C], 4[O], 1[P], 3[N],
PHE	383	CD1	5	1	1[P], 2[O], 2[C],
PHE	383	CG	3	1	1[C], 2[O],
PHE	383	CE1	4	1	1[N], 2[O], 1[C],
PHE	383	CZ	2	1	1[N], 1[C],
PHE	386	CD1	1	1	1[O],
PHE	386	CE1	1	1	1[O],
TYR	387	CD1	14	1	1[N], 1[P], 5[C], 7[O],
TYR	387	CD2	4	1	2[C], 2[O],
TYR	387	CE2	4	1	2[C], 2[O],
TYR	387	CE1	10	1	1[N], 5[C], 4[O],
TYR	387	CZ	8	1	3[O], 5[C],
TYR	387	CG	10	1	5[C], 5[O],
ARG	388	CZ	8	1	5[O], 2[C], 1[P],
ARG	388	NE	15	1	4[C], 9[O], 2[P],
ARG	388	CD	21	1	5[C], 13[O], 3[P],
ARG	388	CG	22	1	1[N], 3[P], 5[C], 13[O],
VAL	389	CG2	17	1	4[N], 4[O], 9[C],
VAL	389	CG1	11	1	2[N], 6[C], 3[O],
ASP	390	CG	1	1	1[O],
ASP	390	OD2	1	1	1[O],
PHE	400	CE1	5	1	1[P], 4[O],
PHE	400	CZ	4	1	1[P], 3[O],
PHE	400	CD2	5	1	4[O], 1[P],
PHE	400	CG	9	1	7[O], 2[P],
PHE	400	CE2	4	1	1[P], 3[O],
PHE	400	CD1	9	1	2[P], 7[O],
LEU	402	CD2	4	1	1[P], 3[O],
LEU	402	CG	9	1	6[O], 3[P],
LEU	402	CD1	5	1	4[O], 1[P],
LEU	404	CD1	27	1	10[O], 10[C], 5[N], 2[P],
LEU	404	CD2	20	1	8[C], 7[O], 3[N], 2[P],
LEU	404	CG	26	1	11[O], 9[C], 3[N], 3[P],
SER	405	OG	7	1	1[C], 5[O], 1[P],
LEU	406	CG	3	1	3[O],
LEU	406	CD1	4	1	1[P], 3[O],
VAL	420	CG1	12	1	5[N], 6[C], 1[O],
VAL	420	CG2	9	1	3[N], 1[O], 5[C],
ASP	422	OD1	2	1	1[N], 1[C],
ASP	422	OD2	4	1	2[N], 2[C],
ASP	422	CG	5	1	3[C], 2[N],
THR	428	CG2	12	1	5[N], 6[C], 1[O],
THR	428	OG1	11	1	6[C], 5[N],
Total = 78


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