Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: STU_A_3(2CLQ) / Model_1(2CLQ/A) = [6.1]	Download	1100.86	16.46	MSSRSYYSGSGTTAVVPHTISISTAETTPSQAPSSHTEQPSSDQQHESSLHQATASLPMSLNSTMNNKGASAAAAAAAAAPSSHGGDSHSIGAAAKASGSERANWNNPSFAAALRNSSGSINVDGYPPAQAHQQPSHPSLLSHSTDVDDEGDGAQHAAVNEPLEYCGVRLLPGVEQIDFDEGYYVGTIDENGEMAGYGKATWHSGDTYEGEWLNGMMHGKGTYTWADGDYYQGNYVRGRMEGRGEMKDATGLYTGEWADDMRQGYGRMLYAGGNVYEGEWLAGMRHGSGKLVEPAAHVTYEGEFNRNEKEGRGVQTNSDGDVYEGEFARGKPNGRGTYLWADGARYIGMFKDGVKHGDGCEWLANGDWVAGLFVDGEHVDSQSTRHKATVLTPDSSDADGGSEDGAGDGGAGGSRGSIGLSESTAAAVLAPLDAEKLRRIADQVHAPSFSMNVSAAAMRSLRSSLRKNSSSHYQDFSGPGGVTIEEASSPFLRSLAAPQMLLDDSDLEGWTPLKTIGKGSFGAVYTALLRNGRTVCCKVIELGTVESEEEMEKLRNEIALMRRLRHPNCVQYYGSLEDKVQNTLNIFMEYVSGGTLTSFVAKFKSIPLETLRQWVYQMVCGVKYLHECGIVHRDIKGDNVLVSVDGIVKLADFGCSKAIDDVCSATHGCSTMVGTPYWMAPEVIKCEAGGYGVKSDIWSIGCTIVEMLTGKPPWPECNSMWAAVYKIANSTGLPTEIPADIDPELMDLLQRCFERNPKLRPTAADMLSHPFLAKVTEGVASPLEKSGRK
Consensus [pKd Mean = 6.10]	-	1100 (s=0)	16 (s=0)	MSSRSYYSGSGTTAVVPHTISISTAETTPSQAPSSHTEQPSSDQQHESSLHQATASLPMSLNSTMNNKGASAAAAAAAAAPSSHGGDSHSIGAAAKASGSERANWNNPSFAAALRNSSGSINVDGYPPAQAHQQPSHPSLLSHSTDVDDEGDGAQHAAVNEPLEYCGVRLLPGVEQIDFDEGYYVGTIDENGEMAGYGKATWHSGDTYEGEWLNGMMHGKGTYTWADGDYYQGNYVRGRMEGRGEMKDATGLYTGEWADDMRQGYGRMLYAGGNVYEGEWLAGMRHGSGKLVEPAAHVTYEGEFNRNEKEGRGVQTNSDGDVYEGEFARGKPNGRGTYLWADGARYIGMFKDGVKHGDGCEWLANGDWVAGLFVDGEHVDSQSTRHKATVLTPDSSDADGGSEDGAGDGGAGGSRGSIGLSESTAAAVLAPLDAEKLRRIADQVHAPSFSMNVSAAAMRSLRSSLRKNSSSHYQDFSGPGGVTIEEASSPFLRSLAAPQMLLDDSDLEGWTPLKTIGKGSFGAVYTALLRNGRTVCCKVIELGTVESEEEMEKLRNEIALMRRLRHPNCVQYYGSLEDKVQNTLNIFMEYVSGGTLTSFVAKFKSIPLETLRQWVYQMVCGVKYLHECGIVHRDIKGDNVLVSVDGIVKLADFGCSKAIDDVCSATHGCSTMVGTPYWMAPEVIKCEAGGYGVKSDIWSIGCTIVEMLTGKPPWPECNSMWAAVYKIANSTGLPTEIPADIDPELMDLLQRCFERNPKLRPTAADMLSHPFLAKVTEGVASPLEKSGRK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	515	C	13	1	1[O], 1[N], 11[C],
THR	515	O	10	1	1[O], 1[N], 8[C],
THR	515	CG2	3	1	1[O], 2[C],
THR	515	CA	1	1	1[O],
ILE	516	C	29	1	3[O], 3[N], 23[C],
ILE	516	CA	26	1	3[O], 2[N], 21[C],
ILE	516	CD1	22	1	2[O], 3[N], 17[C],
ILE	516	O	30	1	3[O], 3[N], 24[C],
ILE	516	CG2	33	1	3[O], 4[N], 26[C],
ILE	516	N	19	1	1[O], 2[N], 16[C],
ILE	516	CB	30	1	3[O], 3[N], 24[C],
ILE	516	CG1	25	1	2[O], 3[N], 20[C],
GLY	517	O	26	1	2[O], 3[N], 21[C],
GLY	517	CA	29	1	2[O], 3[N], 24[C],
GLY	517	C	24	1	2[O], 3[N], 19[C],
GLY	517	N	27	1	2[O], 3[N], 22[C],
LYS	518	CG	1	1	1[C],
LYS	518	CB	4	1	1[O], 3[C],
LYS	518	CA	14	1	1[O], 3[N], 10[C],
LYS	518	O	17	1	2[O], 3[N], 12[C],
LYS	518	C	18	1	2[O], 3[N], 13[C],
LYS	518	N	19	1	2[O], 3[N], 14[C],
GLY	519	CA	19	1	2[O], 2[N], 15[C],
GLY	519	C	9	1	1[O], 1[N], 7[C],
GLY	519	N	19	1	2[O], 2[N], 15[C],
GLY	519	O	4	1	4[C],
SER	520	CA	3	1	3[C],
SER	520	N	7	1	7[C],
SER	520	CB	1	1	1[C],
SER	520	OG	2	1	2[C],
PHE	521	N	1	1	1[C],
GLY	522	O	9	1	1[O], 1[N], 7[C],
GLY	522	C	5	1	5[C],
GLY	522	N	2	1	2[C],
GLY	522	CA	2	1	2[C],
ALA	523	CB	1	1	1[C],
ALA	523	N	3	1	3[C],
ALA	523	O	7	1	7[C],
ALA	523	CA	7	1	1[O], 1[N], 5[C],
ALA	523	C	11	1	1[O], 1[N], 9[C],
VAL	524	N	18	1	1[O], 2[N], 15[C],
VAL	524	O	18	1	1[O], 2[N], 15[C],
VAL	524	CA	23	1	1[O], 2[N], 20[C],
VAL	524	CG2	28	1	2[O], 3[N], 23[C],
VAL	524	CB	31	1	3[O], 3[N], 25[C],
VAL	524	C	21	1	1[O], 2[N], 18[C],
VAL	524	CG1	32	1	3[O], 3[N], 26[C],
TYR	525	O	11	1	1[O], 1[N], 9[C],
TYR	525	N	11	1	1[O], 1[N], 9[C],
TYR	525	C	2	1	2[C],
THR	526	OG1	10	1	1[O], 9[C],
ILE	540	N	1	1	1[O],
ILE	540	O	5	1	1[O], 1[N], 3[C],
ILE	540	C	6	1	1[O], 1[N], 4[C],
ILE	540	CA	4	1	1[O], 1[N], 2[C],
GLU	541	CG	23	1	2[O], 3[N], 18[C],
GLU	541	O	9	1	1[O], 1[N], 7[C],
GLU	541	OE1	21	1	2[O], 3[N], 16[C],
GLU	541	CD	24	1	2[O], 3[N], 19[C],
GLU	541	CB	20	1	1[O], 16[C], 3[N],
GLU	541	N	8	1	1[O], 1[N], 6[C],
GLU	541	OE2	26	1	3[O], 3[N], 20[C],
GLU	541	CA	14	1	1[O], 1[N], 12[C],
GLU	541	C	11	1	1[O], 1[N], 9[C],
LEU	542	C	7	1	7[C],
LEU	542	N	9	1	1[O], 1[N], 7[C],
LEU	542	CA	4	1	1[N], 3[C],
LEU	542	O	6	1	6[C],
GLY	543	N	9	1	9[C],
GLY	543	C	3	1	3[C],
GLY	543	O	1	1	1[C],
GLY	543	CA	10	1	9[C], 1[N],
GLU	557	OE1	2	1	2[C],
VAL	570	C	4	1	1[N], 3[C],
VAL	570	O	3	1	1[N], 2[C],
VAL	570	CA	8	1	1[O], 1[N], 6[C],
VAL	570	CG2	19	1	2[O], 15[C], 2[N],
VAL	570	N	2	1	1[N], 1[C],
VAL	570	CB	14	1	1[O], 1[N], 12[C],
VAL	570	CG1	17	1	1[O], 14[C], 2[N],
GLN	571	O	2	1	1[N], 1[C],
GLN	571	C	2	1	1[N], 1[C],
GLN	571	CA	2	1	1[N], 1[C],
GLN	571	N	3	1	1[N], 2[C],
TYR	573	CE2	1	1	1[N],
TYR	573	CZ	1	1	1[N],
ILE	586	CD1	1	1	1[C],
ILE	586	CG2	2	1	2[C],
ILE	586	O	3	1	3[C],
ILE	586	CB	2	1	2[C],
PHE	587	C	2	1	1[N], 1[C],
PHE	587	O	1	1	1[C],
MET	588	O	6	1	1[O], 1[N], 4[C],
MET	588	CG	12	1	1[O], 1[N], 10[C],
MET	588	N	5	1	1[N], 4[C],
MET	588	CB	14	1	1[O], 1[N], 12[C],
MET	588	SD	17	1	1[O], 14[C], 2[N],
MET	588	C	8	1	1[O], 1[N], 6[C],
MET	588	CA	9	1	1[O], 1[N], 7[C],
MET	588	CE	18	1	1[O], 2[N], 15[C],
GLU	589	CD	4	1	1[O], 1[N], 2[C],
GLU	589	CG	6	1	1[O], 1[N], 4[C],
GLU	589	C	10	1	1[O], 1[N], 8[C],
GLU	589	CA	6	1	1[O], 1[N], 4[C],
GLU	589	OE1	4	1	1[O], 1[N], 2[C],
GLU	589	O	14	1	1[O], 1[N], 12[C],
GLU	589	CB	5	1	1[O], 1[N], 3[C],
GLU	589	OE2	3	1	1[O], 1[C], 1[N],
GLU	589	N	6	1	1[O], 1[N], 4[C],
TYR	590	N	9	1	1[O], 1[N], 7[C],
TYR	590	CD2	11	1	1[O], 1[N], 9[C],
TYR	590	CB	10	1	1[O], 1[N], 8[C],
TYR	590	C	10	1	1[O], 1[N], 8[C],
TYR	590	CZ	15	1	1[O], 2[N], 12[C],
TYR	590	CE1	18	1	1[O], 2[N], 15[C],
TYR	590	CG	14	1	1[O], 1[N], 12[C],
TYR	590	O	10	1	1[O], 1[N], 8[C],
TYR	590	CA	12	1	1[O], 1[N], 10[C],
TYR	590	CD1	17	1	1[O], 2[N], 14[C],
TYR	590	CE2	11	1	1[O], 1[N], 9[C],
VAL	591	CA	14	1	1[O], 1[N], 12[C],
VAL	591	O	15	1	1[O], 2[N], 12[C],
VAL	591	N	17	1	1[O], 2[N], 14[C],
VAL	591	CG2	15	1	1[O], 1[N], 13[C],
VAL	591	CG1	14	1	1[O], 1[N], 12[C],
VAL	591	C	14	1	1[O], 1[N], 12[C],
VAL	591	CB	17	1	1[O], 2[N], 14[C],
SER	592	CA	6	1	1[O], 5[C],
SER	592	N	8	1	1[O], 1[N], 6[C],
SER	592	CB	3	1	1[O], 2[C],
SER	592	C	5	1	1[O], 4[C],
SER	592	O	2	1	2[C],
GLY	593	CA	7	1	1[O], 6[C],
GLY	593	C	9	1	1[O], 1[N], 7[C],
GLY	593	N	7	1	1[O], 6[C],
GLY	593	O	9	1	1[O], 1[N], 7[C],
GLY	594	CA	18	1	2[O], 2[N], 14[C],
GLY	594	C	20	1	2[O], 2[N], 16[C],
GLY	594	N	10	1	1[O], 1[N], 8[C],
GLY	594	O	15	1	2[O], 1[N], 12[C],
THR	595	CA	20	1	2[O], 2[N], 16[C],
THR	595	O	7	1	1[N], 6[C],
THR	595	CB	21	1	2[O], 3[N], 16[C],
THR	595	OG1	19	1	2[O], 2[N], 15[C],
THR	595	C	13	1	1[O], 2[N], 10[C],
THR	595	CG2	28	1	2[O], 3[N], 23[C],
THR	595	N	22	1	3[O], 2[N], 17[C],
LEU	596	CA	1	1	1[C],
LEU	596	N	4	1	1[O], 1[N], 2[C],
LEU	596	C	1	1	1[C],
THR	597	N	2	1	1[C], 1[N],
THR	597	CG2	2	1	1[C], 1[N],
THR	597	OG1	2	1	1[C], 1[N],
THR	597	C	2	1	1[C], 1[N],
THR	597	CA	2	1	1[C], 1[N],
THR	597	CB	2	1	1[C], 1[N],
THR	597	O	1	1	1[C],
SER	598	CB	8	1	1[N], 7[C],
SER	598	OG	11	1	1[O], 2[N], 8[C],
SER	598	CA	2	1	1[C], 1[N],
SER	598	N	3	1	1[N], 2[C],
HIS	632	NE2	1	1	1[C],
LYS	636	CE	3	1	1[N], 2[C],
LYS	636	CD	2	1	1[C], 1[N],
LYS	636	NZ	2	1	1[C], 1[N],
LYS	636	CG	1	1	1[N],
LYS	636	O	3	1	1[O], 1[N], 1[C],
GLY	637	O	7	1	1[O], 1[N], 5[C],
GLY	637	CA	2	1	1[C], 1[N],
GLY	637	C	7	1	1[O], 1[N], 5[C],
ASP	638	OD1	8	1	1[O], 1[N], 6[C],
ASP	638	OD2	7	1	1[O], 1[N], 5[C],
ASP	638	CB	11	1	2[O], 1[N], 8[C],
ASP	638	C	17	1	2[O], 3[N], 12[C],
ASP	638	N	7	1	1[O], 1[N], 5[C],
ASP	638	CG	8	1	1[O], 1[N], 6[C],
ASP	638	CA	10	1	2[O], 1[N], 7[C],
ASP	638	O	25	1	2[O], 3[N], 20[C],
ASN	639	ND2	8	1	1[O], 1[N], 6[C],
ASN	639	OD1	21	1	2[O], 2[N], 17[C],
ASN	639	CB	12	1	1[O], 2[N], 9[C],
ASN	639	CG	15	1	1[O], 2[N], 12[C],
ASN	639	O	9	1	1[O], 2[N], 6[C],
ASN	639	N	11	1	1[O], 2[N], 8[C],
ASN	639	CA	18	1	1[O], 2[N], 15[C],
ASN	639	C	11	1	1[O], 2[N], 8[C],
VAL	640	CA	3	1	1[O], 1[N], 1[C],
VAL	640	O	12	1	1[O], 2[N], 9[C],
VAL	640	N	7	1	1[O], 1[N], 5[C],
VAL	640	CB	2	1	1[O], 1[C],
VAL	640	C	7	1	1[O], 1[N], 5[C],
LEU	641	O	1	1	1[O],
LEU	641	CA	23	1	2[O], 3[N], 18[C],
LEU	641	CG	34	1	3[O], 4[N], 27[C],
LEU	641	CB	28	1	2[O], 4[N], 22[C],
LEU	641	C	9	1	2[O], 7[C],
LEU	641	CD2	33	1	3[O], 4[N], 26[C],
LEU	641	N	17	1	2[O], 2[N], 13[C],
LEU	641	CD1	34	1	3[O], 4[N], 27[C],
VAL	642	N	5	1	1[O], 4[C],
VAL	642	C	2	1	2[C],
VAL	642	O	5	1	1[O], 4[C],
LYS	649	CG	1	1	1[N],
LYS	649	O	2	1	1[O], 1[C],
LYS	649	CB	4	1	1[O], 1[N], 2[C],
LYS	649	CD	3	1	1[O], 1[C], 1[N],
LYS	649	C	1	1	1[C],
LEU	650	CA	1	1	1[C],
LEU	650	O	3	1	3[C],
LEU	650	C	4	1	1[O], 3[C],
ALA	651	CA	20	1	1[O], 2[N], 17[C],
ALA	651	O	11	1	1[O], 1[N], 9[C],
ALA	651	C	14	1	1[O], 1[N], 12[C],
ALA	651	CB	30	1	3[O], 4[N], 23[C],
ALA	651	N	16	1	1[O], 2[N], 13[C],
ASP	652	OD1	2	1	2[C],
ASP	652	CB	1	1	1[C],
ASP	652	C	6	1	6[C],
ASP	652	N	11	1	1[O], 10[C],
ASP	652	O	3	1	3[C],
ASP	652	CA	6	1	6[C],
ASP	652	CG	1	1	1[C],
PHE	653	CG	6	1	6[C],
PHE	653	N	8	1	8[C],
PHE	653	CZ	1	1	1[C],
PHE	653	CE1	2	1	2[C],
PHE	653	CD2	4	1	4[C],
PHE	653	CA	6	1	6[C],
PHE	653	C	6	1	6[C],
PHE	653	CE2	3	1	3[C],
PHE	653	O	10	1	1[N], 9[C],
PHE	653	CB	8	1	8[C],
PHE	653	CD1	4	1	4[C],
GLY	654	CA	3	1	3[C],
GLY	654	N	4	1	4[C],
GLY	654	C	1	1	1[C],
CYS	655	N	1	1	1[C],
Total = 237


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