Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MNT_A_4(4LJ7) / Model_8(4LJ7/A) = [9.3]	Download	1330.38	21.06	MLCQNCGKNEATIHLYATVNGQRTQLDYCQSCYQKIKNQQNGGLTNMAQNDPFGFGSLDDLFRSMSRQMQQQGNYEQTPPTQFGGNNNFNGGQPPQGNTEGLLGEYGINITEQARQGDIDPVIGRDDEIKRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPQKLMDKEVIRLDVVSLVQGTGIRGQFEERMQKLIEEIRQAENVILFIDEVHEIVGAGSAGDGNMDAGNILKPALARGELQMVGATTLNEYRIIEKDAALERRMQPVRVDEPTVEETISILKGLQKRYEDYHHVKYTDEAIEAAATLSNRYVQDRFLPDKAIDLLDETGSKKNLTIQIVDPKTIEKKLQEAEEQKVLASREEDFEKAAYYRDQINKLQKMKERQLTEEETPVITEKDMEKIVEQRTGIPVGELKEKEQTQLKNLADDLKAHVIGQDNAVDRVAKAIRRNRVGLNKQNRPIGSFLFVGPTGVGKTELAKQLAYELFGSQDSMIRFDMSEYMEKHSVSKLIGSPPGYVGYEEAGQLTEKVRRNPYSLVLLDEVEKAHPDVLHMFLQILDDGRLTDAQGRTVSFKDTIIIMTSNAGTGKVEANVGFGAAREGVTRSVLNQLNNYFTPEFLNRFDGIIEFSALSKENLMTIVTLMLDDVNQMLAAQQLHIEVPTNVKEKLVDLGYDPSMGARPLRRTIQEQIEDGIAEFYLDHPSIHELKAKLDKDGKIIVTSKPERLAKESAEETAE
Complex: ACP_A_2(4LJA) / Model_10(4LJA/A) = [7.2]	Download	1218.09	17.93	MLCQNCGKNEATIHLYATVNGQRTQLDYCQSCYQKIKNQQNGGLTNMAQNDPFGFGSLDDLFRSMSRQMQQQGNYEQTPPTQFGGNNNFNGGQPPQGNTEGLLGEYGINITEQARQGDIDPVIGRDDEIKRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPQKLMDKEVIRLDVVSLVQGTGIRGQFEERMQKLIEEIRQAENVILFIDEVHEIVGAGSAGDGNMDAGNILKPALARGELQMVGATTLNEYRIIEKDAALERRMQPVRVDEPTVEETISILKGLQKRYEDYHHVKYTDEAIEAAATLSNRYVQDRFLPDKAIDLLDETGSKKNLTIQIVDPKTIEKKLQEAEEQKVLASREEDFEKAAYYRDQINKLQKMKERQLTEEETPVITEKDMEKIVEQRTGIPVGELKEKEQTQLKNLADDLKAHVIGQDNAVDRVAKAIRRNRVGLNKQNRPIGSFLFVGPTGVGKTELAKQLAYELFGSQDSMIRFDMSEYMEKHSVSKLIGSPPGYVGYEEAGQLTEKVRRNPYSLVLLDEVEKAHPDVLHMFLQILDDGRLTDAQGRTVSFKDTIIIMTSNAGTGKVEANVGFGAAREGVTRSVLNQLNNYFTPEFLNRFDGIIEFSALSKENLMTIVTLMLDDVNQMLAAQQLHIEVPTNVKEKLVDLGYDPSMGARPLRRTIQEQIEDGIAEFYLDHPSIHELKAKLDKDGKIIVTSKPERLAKESAEETAE
Complex: ADP_A_4(4FCV) / Model_14(4FCV/A) = [6.8]	Download	1063.85	24.65	MLCQNCGKNEATIHLYATVNGQRTQLDYCQSCYQKIKNQQNGGLTNMAQNDPFGFGSLDDLFRSMSRQMQQQGNYEQTPPTQFGGNNNFNGGQPPQGNTEGLLGEYGINITEQARQGDIDPVIGRDDEIKRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPQKLMDKEVIRLDVVSLVQGTGIRGQFEERMQKLIEEIRQAENVILFIDEVHEIVGAGSAGDGNMDAGNILKPALARGELQMVGATTLNEYRIIEKDAALERRMQPVRVDEPTVEETISILKGLQKRYEDYHHVKYTDEAIEAAATLSNRYVQDRFLPDKAIDLLDETGSKKNLTIQIVDPKTIEKKLQEAEEQKVLASREEDFEKAAYYRDQINKLQKMKERQLTEEETPVITEKDMEKIVEQRTGIPVGELKEKEQTQLKNLADDLKAHVIGQDNAVDRVAKAIRRNRVGLNKQNRPIGSFLFVGPTGVGKTELAKQLAYELFGSQDSMIRFDMSEYMEKHSVSKLIGSPPGYVGYEEAGQLTEKVRRNPYSLVLLDEVEKAHPDVLHMFLQILDDGRLTDAQGRTVSFKDTIIIMTSNAGTGKVEANVGFGAAREGVTRSVLNQLNNYFTPEFLNRFDGIIEFSALSKENLMTIVTLMLDDVNQMLAAQQLHIEVPTNVKEKLVDLGYDPSMGARPLRRTIQEQIEDGIAEFYLDHPSIHELKAKLDKDGKIIVTSKPERLAKESAEETAE
Consensus [pKd Mean = 7.77]	-	1204 (s=109)	21 (s=2)	MLCQNCGKNEATIHLYATVNGQRTQLDYCQSCYQKIKNQQNGGLTNMAQNDPFGFGSLDDLFRSMSRQMQQQGNYEQTPPTQFGGNNNFNGGQPPQGNTEGLLGEYGINITEQARQGDIDPVIGRDDEIKRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPQKLMDKEVIRLDVVSLVQGTGIRGQFEERMQKLIEEIRQAENVILFIDEVHEIVGAGSAGDGNMDAGNILKPALARGELQMVGATTLNEYRIIEKDAALERRMQPVRVDEPTVEETISILKGLQKRYEDYHHVKYTDEAIEAAATLSNRYVQDRFLPDKAIDLLDETGSKKNLTIQIVDPKTIEKKLQEAEEQKVLASREEDFEKAAYYRDQINKLQKMKERQLTEEETPVITEKDMEKIVEQRTGIPVGELKEKEQTQLKNLADDLKAHVIGQDNAVDRVAKAIRRNRVGLNKQNRPIGSFLFVGPTGVGKTELAKQLAYELFGSQDSMIRFDMSEYMEKHSVSKLIGSPPGYVGYEEAGQLTEKVRRNPYSLVLLDEVEKAHPDVLHMFLQILDDGRLTDAQGRTVSFKDTIIIMTSNAGTGKVEANVGFGAAREGVTRSVLNQLNNYFTPEFLNRFDGIIEFSALSKENLMTIVTLMLDDVNQMLAAQQLHIEVPTNVKEKLVDLGYDPSMGARPLRRTIQEQIEDGIAEFYLDHPSIHELKAKLDKDGKIIVTSKPERLAKESAEETAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	441	CG	4	3	2[N], 2[C],
HIS	441	ND1	2	3	2[C],
VAL	442	CG2	36	3	16[C], 5[O], 15[N],
VAL	442	CG1	32	3	2[O], 15[N], 15[C],
ILE	443	CG2	24	3	12[C], 12[N],
ILE	443	CD1	21	3	12[C], 9[N],
ILE	443	CG1	32	3	15[N], 1[O], 16[C],
GLN	445	OE1	8	3	3[C], 5[N],
GLN	445	CG	24	3	9[N], 15[C],
GLN	445	NE2	23	3	12[C], 2[O], 9[N],
GLN	445	CD	16	3	9[N], 7[C],
VAL	449	CG2	1	3	1[N],
PHE	475	CD1	2	3	2[O],
PHE	475	CE2	1	3	1[O],
PHE	475	CD2	3	3	3[O],
PHE	475	CE1	1	3	1[O],
PRO	478	CG	1	3	1[O],
PRO	478	CD	2	3	2[O],
THR	479	OG1	24	3	2[C], 17[O], 5[P],
THR	479	CG2	25	3	2[C], 6[P], 17[O],
VAL	481	CG2	42	3	10[C], 9[N], 6[P], 17[O],
VAL	481	CG1	43	3	6[P], 9[N], 15[O], 13[C],
LYS	483	NZ	14	3	3[P], 11[O],
LYS	483	CE	18	3	1[C], 4[P], 13[O],
LYS	483	CD	25	3	17[O], 7[P], 1[C],
LYS	483	CG	30	3	7[P], 22[O], 1[C],
THR	484	CG2	52	3	7[P], 30[O], 15[C],
THR	484	OG1	40	3	7[P], 23[O], 10[C],
GLU	485	OE2	67	3	18[O], 13[N], 3[P], 33[C],
GLU	485	CD	77	3	3[P], 16[N], 22[O], 36[C],
GLU	485	OE1	78	3	38[C], 14[N], 3[P], 23[O],
GLU	485	CG	79	3	34[C], 16[N], 4[P], 25[O],
LYS	488	CG	7	3	1[P], 6[O],
LYS	488	NZ	38	3	1[N], 4[P], 17[O], 16[C],
LYS	488	CE	25	3	9[C], 12[O], 3[P], 1[N],
LYS	488	CD	26	3	9[C], 1[N], 3[P], 13[O],
GLN	489	NE2	2	3	1[C], 1[N],
GLN	489	OE1	3	3	2[N], 1[C],
GLN	498	NE2	3	3	1[C], 1[O], 1[N],
GLN	498	CD	3	3	1[C], 1[O], 1[N],
GLN	498	OE1	3	3	1[C], 1[N], 1[O],
ARG	503	CG	1	3	1[O],
ARG	503	CD	4	3	3[O], 1[P],
ARG	503	CZ	19	3	1[C], 4[P], 14[O],
ARG	503	NE	12	3	1[C], 8[O], 3[P],
ASP	505	OD2	1	3	1[O],
LEU	547	CD1	5	3	1[P], 4[O],
LEU	547	CD2	16	3	12[O], 4[P],
LEU	547	CG	4	3	4[O],
ASP	549	OD2	18	3	5[P], 12[O], 1[C],
ASP	549	OD1	14	3	1[C], 10[O], 3[P],
ASP	549	CG	15	3	4[P], 10[O], 1[C],
GLU	550	OE2	4	3	3[O], 1[P],
GLU	550	OE1	1	3	1[O],
GLU	550	CD	4	3	3[O], 1[P],
GLU	550	CG	4	3	1[P], 3[O],
THR	589	OG1	14	3	4[P], 9[O], 1[C],
THR	589	CG2	14	3	4[P], 10[O],
ASN	591	OD1	2	3	2[O],
ASN	591	CG	1	3	1[O],
ASN	591	ND2	1	3	1[O],
PHE	636	CZ	11	3	7[O], 3[N], 1[P],
PHE	636	CG	9	3	2[P], 3[N], 4[O],
PHE	636	CE2	10	3	2[C], 5[O], 2[N], 1[P],
PHE	636	CD2	9	3	2[N], 1[P], 4[O], 2[C],
PHE	636	CE1	20	3	4[C], 8[O], 3[P], 5[N],
PHE	636	CD1	19	3	8[O], 3[P], 4[N], 4[C],
SER	637	OG	1	3	1[N],
LEU	639	CG	33	3	1[O], 15[N], 17[C],
LEU	639	CD1	46	3	7[O], 15[N], 24[C],
LEU	639	CD2	32	3	15[N], 17[C],
ASN	643	CG	6	3	2[C], 4[N],
ASN	643	ND2	5	3	3[N], 2[C],
ASN	643	OD1	3	3	3[N],
LEU	644	CG	2	3	2[N],
LEU	644	CD2	25	3	15[C], 3[O], 7[N],
THR	646	CG2	7	3	3[N], 4[C],
ILE	647	CD1	52	3	8[O], 15[N], 29[C],
ILE	647	CG1	48	3	27[C], 6[O], 15[N],
ILE	647	CG2	64	3	37[C], 15[N], 12[O],
LEU	650	CD2	19	3	2[O], 8[N], 9[C],
LEU	650	CG	18	3	2[O], 7[N], 9[C],
LEU	650	CD1	21	3	2[O], 10[N], 9[C],
MET	651	SD	45	3	9[O], 7[N], 29[C],
MET	651	CG	39	3	9[O], 5[N], 25[C],
MET	651	CE	54	3	10[O], 11[N], 33[C],
ASP	654	OD2	8	3	1[N], 7[C],
ASP	654	CG	3	3	3[C],
VAL	655	CG2	3	3	3[C],
TYR	681	CD1	11	3	2[O], 5[N], 4[C],
TYR	681	CZ	1	3	1[N],
TYR	681	CE1	10	3	4[C], 1[O], 5[N],
MET	685	CE	1	3	1[O],
ARG	688	CD	50	3	7[P], 29[O], 14[C],
ARG	688	CZ	36	3	8[C], 22[O], 6[P],
ARG	688	CG	62	3	20[C], 5[N], 7[P], 30[O],
ARG	688	NE	47	3	27[O], 7[P], 13[C],
PRO	689	CD	11	3	5[O], 6[C],
LEU	690	CG	27	3	3[N], 6[O], 18[C],
LEU	690	CD2	45	3	8[N], 9[O], 28[C],
LEU	690	CD1	8	3	6[C], 2[O],
ARG	691	CZ	10	3	8[C], 1[O], 1[N],
ARG	691	CG	25	3	17[C], 1[N], 7[O],
ARG	691	NE	13	3	1[N], 3[O], 9[C],
ARG	691	CD	17	3	4[O], 1[N], 12[C],
ILE	694	CG1	6	3	6[C],
ILE	694	CD1	8	3	7[C], 1[O],
ILE	694	CG2	5	3	5[C],
GLN	695	OE1	2	3	2[C],
GLU	699	OE2	3	3	3[C],
GLU	699	CD	2	3	2[C],
GLU	699	OE1	3	3	3[C],
Total = 112


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