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) = [7.2]	Download	977.09	20.65	MPLHKTRINADPQRSPPPAPANHIRSPVGSASSQSLAISPLSTKPVDIPSPERKPNSGVVTGVSISDGGAIWDRRAQCRAPTPPPSSITVERREEAGYGAMVAKGGKASSSLSKATAGRVGSQEDDVEGGDETSSEDEEDEEEDSDEEDDEGEEGGYYDGATSDQEEDDDVDTGDSTSDDEEDEDDASTSASSSSSGSSTAPVEIGSRRTRRKMQSGKKSTQRSLKAAKNTAVPSSASSGAQWCGGPGPAAQPIRTKVSREGDVNVKVIFAARSRHCFRRYVKEVMTRFGFRKATDFDMYCIDQYGDRVDIDTEEDFEQLLDAFTEAMGVVGKDSLVGSPDTHASPPPPSLEPLHHLYGANQSTGSCGMPAVGDGSSMSRHARERAMSFSASQNHTSSFYAAKSFSLSPRLDATIASSISAGSLVEDDGKSSGSVLRLYVRYSNAYYTEHRREFEQQMNHSLLYPQSMLSNGGSGAHPPPPPPQQQQLSLGSPSSKWRLQTDQLPSGHVSPGAVGSPLARNLLAFTTCSVGSGGGDGGAISSHDELNAVHGKSSDWAAASADSMSMQFNETLNSNLAKTLRLDEAEPLDWRRMSVLGKGSFGTVYEGITQDGKMLAVKVQELSLDDGEDAEAVKAVKAEINLMRSLKHKNIVTYYGCQTRVLPTGNQQMEVFLELCHGGSLASLRRKFVKAKEPFSISLVRSYTRQVLEGLAYLHAQNVVHRDIKSDNVLISAMGEAKLADFGCSKRLGPATLQGMPGTLPPGAAPAAAAPSPQEAAVARAAMHQTVVGSPFFMAPEVLREDGSYTGAADIWSVGCLVLELLGREPWDITGKNIFQIMFRISKEKGMPTGVPKKCPAILLDFFERCFQRDTKRRATAVELLEHEWLTCPDKALEEVPPSPLSQKESPAE
Consensus [pKd Mean = 7.20]	-	977 (s=0)	20 (s=0)	MPLHKTRINADPQRSPPPAPANHIRSPVGSASSQSLAISPLSTKPVDIPSPERKPNSGVVTGVSISDGGAIWDRRAQCRAPTPPPSSITVERREEAGYGAMVAKGGKASSSLSKATAGRVGSQEDDVEGGDETSSEDEEDEEEDSDEEDDEGEEGGYYDGATSDQEEDDDVDTGDSTSDDEEDEDDASTSASSSSSGSSTAPVEIGSRRTRRKMQSGKKSTQRSLKAAKNTAVPSSASSGAQWCGGPGPAAQPIRTKVSREGDVNVKVIFAARSRHCFRRYVKEVMTRFGFRKATDFDMYCIDQYGDRVDIDTEEDFEQLLDAFTEAMGVVGKDSLVGSPDTHASPPPPSLEPLHHLYGANQSTGSCGMPAVGDGSSMSRHARERAMSFSASQNHTSSFYAAKSFSLSPRLDATIASSISAGSLVEDDGKSSGSVLRLYVRYSNAYYTEHRREFEQQMNHSLLYPQSMLSNGGSGAHPPPPPPQQQQLSLGSPSSKWRLQTDQLPSGHVSPGAVGSPLARNLLAFTTCSVGSGGGDGGAISSHDELNAVHGKSSDWAAASADSMSMQFNETLNSNLAKTLRLDEAEPLDWRRMSVLGKGSFGTVYEGITQDGKMLAVKVQELSLDDGEDAEAVKAVKAEINLMRSLKHKNIVTYYGCQTRVLPTGNQQMEVFLELCHGGSLASLRRKFVKAKEPFSISLVRSYTRQVLEGLAYLHAQNVVHRDIKSDNVLISAMGEAKLADFGCSKRLGPATLQGMPGTLPPGAAPAAAAPSPQEAAVARAAMHQTVVGSPFFMAPEVLREDGSYTGAADIWSVGCLVLELLGREPWDITGKNIFQIMFRISKEKGMPTGVPKKCPAILLDFFERCFQRDTKRRATAVELLEHEWLTCPDKALEEVPPSPLSQKESPAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	595	C	13	1	1[O], 1[N], 11[C],
VAL	595	CG1	4	1	1[O], 3[C],
VAL	595	O	10	1	1[O], 1[N], 8[C],
VAL	595	CA	1	1	1[O],
LEU	596	CA	26	1	3[O], 2[N], 21[C],
LEU	596	O	30	1	3[O], 3[N], 24[C],
LEU	596	CD1	26	1	2[O], 3[N], 21[C],
LEU	596	CB	30	1	3[O], 3[N], 24[C],
LEU	596	CG	25	1	2[O], 3[N], 20[C],
LEU	596	N	19	1	1[O], 2[N], 16[C],
LEU	596	C	29	1	3[O], 3[N], 23[C],
LEU	596	CD2	22	1	2[O], 3[N], 17[C],
GLY	597	C	24	1	2[O], 3[N], 19[C],
GLY	597	O	26	1	2[O], 3[N], 21[C],
GLY	597	CA	29	1	2[O], 3[N], 24[C],
GLY	597	N	27	1	2[O], 3[N], 22[C],
LYS	598	CA	14	1	1[O], 3[N], 10[C],
LYS	598	CG	1	1	1[C],
LYS	598	C	18	1	2[O], 3[N], 13[C],
LYS	598	N	19	1	2[O], 3[N], 14[C],
LYS	598	CB	4	1	1[O], 3[C],
LYS	598	O	17	1	2[O], 3[N], 12[C],
GLY	599	CA	19	1	2[O], 2[N], 15[C],
GLY	599	O	4	1	4[C],
GLY	599	N	19	1	2[O], 2[N], 15[C],
GLY	599	C	9	1	1[O], 1[N], 7[C],
SER	600	N	7	1	7[C],
SER	600	CA	3	1	3[C],
SER	600	CB	1	1	1[C],
SER	600	OG	2	1	2[C],
PHE	601	N	1	1	1[C],
GLY	602	N	2	1	2[C],
GLY	602	CA	2	1	2[C],
GLY	602	O	9	1	1[O], 1[N], 7[C],
GLY	602	C	5	1	5[C],
THR	603	CA	7	1	1[O], 1[N], 5[C],
THR	603	CB	1	1	1[C],
THR	603	C	11	1	1[O], 1[N], 9[C],
THR	603	N	3	1	3[C],
THR	603	CG2	1	1	1[C],
THR	603	O	7	1	7[C],
VAL	604	O	18	1	1[O], 2[N], 15[C],
VAL	604	CG2	28	1	2[O], 3[N], 23[C],
VAL	604	CB	31	1	3[O], 3[N], 25[C],
VAL	604	N	18	1	1[O], 2[N], 15[C],
VAL	604	CG1	32	1	3[O], 3[N], 26[C],
VAL	604	CA	23	1	1[O], 2[N], 20[C],
VAL	604	C	21	1	1[O], 2[N], 18[C],
TYR	605	O	11	1	1[O], 1[N], 9[C],
TYR	605	C	2	1	2[C],
TYR	605	N	11	1	1[O], 1[N], 9[C],
VAL	617	N	1	1	1[O],
VAL	617	CA	4	1	1[O], 1[N], 2[C],
VAL	617	O	5	1	1[O], 1[N], 3[C],
VAL	617	C	6	1	1[O], 1[N], 4[C],
LYS	618	N	8	1	1[O], 1[N], 6[C],
LYS	618	C	11	1	1[O], 1[N], 9[C],
LYS	618	CE	21	1	2[O], 3[N], 16[C],
LYS	618	CG	23	1	2[O], 3[N], 18[C],
LYS	618	NZ	27	1	3[O], 3[N], 21[C],
LYS	618	O	9	1	1[O], 1[N], 7[C],
LYS	618	CB	20	1	1[O], 16[C], 3[N],
LYS	618	CD	23	1	2[O], 3[N], 18[C],
LYS	618	CA	14	1	1[O], 1[N], 12[C],
VAL	619	CA	4	1	1[N], 3[C],
VAL	619	N	9	1	1[O], 1[N], 7[C],
VAL	619	O	6	1	6[C],
VAL	619	C	7	1	7[C],
GLN	620	NE2	9	1	1[N], 8[C],
GLN	620	O	1	1	1[C],
GLN	620	CG	10	1	1[N], 9[C],
GLN	620	CD	13	1	1[N], 12[C],
GLN	620	CA	10	1	9[C], 1[N],
GLN	620	CB	12	1	1[N], 11[C],
GLN	620	OE1	13	1	1[N], 12[C],
GLN	620	N	9	1	9[C],
GLN	620	C	3	1	3[C],
LEU	622	CD1	2	1	2[C],
GLU	639	OE1	2	1	2[C],
VAL	652	CB	14	1	1[O], 1[N], 12[C],
VAL	652	N	2	1	1[N], 1[C],
VAL	652	CG2	19	1	2[O], 15[C], 2[N],
VAL	652	C	4	1	1[N], 3[C],
VAL	652	CA	8	1	1[O], 1[N], 6[C],
VAL	652	O	3	1	1[N], 2[C],
VAL	652	CG1	17	1	1[O], 14[C], 2[N],
THR	653	N	3	1	1[N], 2[C],
THR	653	CA	2	1	1[N], 1[C],
THR	653	C	2	1	1[N], 1[C],
THR	653	O	2	1	1[N], 1[C],
TYR	655	CE2	1	1	1[N],
TYR	655	CZ	1	1	1[N],
VAL	671	O	3	1	3[C],
VAL	671	CB	2	1	2[C],
VAL	671	CG1	2	1	2[C],
PHE	672	O	1	1	1[C],
PHE	672	C	2	1	1[N], 1[C],
LEU	673	O	6	1	1[O], 1[N], 4[C],
LEU	673	C	8	1	1[O], 1[N], 6[C],
LEU	673	CB	14	1	1[O], 1[N], 12[C],
LEU	673	CD1	17	1	1[O], 14[C], 2[N],
LEU	673	N	5	1	1[N], 4[C],
LEU	673	CG	12	1	1[O], 1[N], 10[C],
LEU	673	CD2	8	1	1[N], 7[C],
LEU	673	CA	9	1	1[O], 1[N], 7[C],
GLU	674	CA	6	1	1[O], 1[N], 4[C],
GLU	674	OE1	4	1	1[O], 1[N], 2[C],
GLU	674	CD	4	1	1[O], 1[N], 2[C],
GLU	674	CG	6	1	1[O], 1[N], 4[C],
GLU	674	C	10	1	1[O], 1[N], 8[C],
GLU	674	OE2	3	1	1[O], 1[C], 1[N],
GLU	674	O	14	1	1[O], 1[N], 12[C],
GLU	674	N	6	1	1[O], 1[N], 4[C],
GLU	674	CB	5	1	1[O], 1[N], 3[C],
LEU	675	N	9	1	1[O], 1[N], 7[C],
LEU	675	CA	12	1	1[O], 1[N], 10[C],
LEU	675	CD2	10	1	1[O], 1[N], 8[C],
LEU	675	O	10	1	1[O], 1[N], 8[C],
LEU	675	CG	14	1	1[O], 1[N], 12[C],
LEU	675	CB	10	1	1[O], 1[N], 8[C],
LEU	675	C	10	1	1[O], 1[N], 8[C],
LEU	675	CD1	17	1	1[O], 2[N], 14[C],
CYS	676	CA	14	1	1[O], 1[N], 12[C],
CYS	676	N	17	1	1[O], 2[N], 14[C],
CYS	676	SG	13	1	1[O], 1[N], 11[C],
CYS	676	O	15	1	1[O], 2[N], 12[C],
CYS	676	C	14	1	1[O], 1[N], 12[C],
CYS	676	CB	17	1	1[O], 2[N], 14[C],
HIS	677	O	2	1	2[C],
HIS	677	CD2	1	1	1[C],
HIS	677	C	5	1	1[O], 4[C],
HIS	677	N	8	1	1[O], 1[N], 6[C],
HIS	677	CA	6	1	1[O], 5[C],
HIS	677	CB	3	1	1[O], 2[C],
GLY	678	N	7	1	1[O], 6[C],
GLY	678	O	9	1	1[O], 1[N], 7[C],
GLY	678	C	9	1	1[O], 1[N], 7[C],
GLY	678	CA	7	1	1[O], 6[C],
GLY	679	CA	18	1	2[O], 2[N], 14[C],
GLY	679	N	10	1	1[O], 1[N], 8[C],
GLY	679	O	15	1	2[O], 1[N], 12[C],
GLY	679	C	20	1	2[O], 2[N], 16[C],
SER	680	CB	21	1	2[O], 3[N], 16[C],
SER	680	OG	19	1	2[O], 2[N], 15[C],
SER	680	O	7	1	1[N], 6[C],
SER	680	C	13	1	1[O], 2[N], 10[C],
SER	680	CA	20	1	2[O], 2[N], 16[C],
SER	680	N	22	1	3[O], 2[N], 17[C],
LEU	681	C	1	1	1[C],
LEU	681	N	4	1	1[O], 1[N], 2[C],
LEU	681	CA	1	1	1[C],
ALA	682	CA	2	1	1[C], 1[N],
ALA	682	N	3	1	1[N], 2[C],
ALA	682	CB	8	1	1[N], 7[C],
ARG	685	CZ	1	1	1[C],
HIS	721	NE2	1	1	1[C],
LYS	725	CD	2	1	1[C], 1[N],
LYS	725	NZ	2	1	1[C], 1[N],
LYS	725	CG	1	1	1[N],
LYS	725	CE	3	1	1[N], 2[C],
LYS	725	O	3	1	1[O], 1[N], 1[C],
SER	726	O	7	1	1[O], 1[N], 5[C],
SER	726	OG	2	1	1[C], 1[N],
SER	726	C	7	1	1[O], 1[N], 5[C],
SER	726	CB	1	1	1[C],
SER	726	CA	2	1	1[C], 1[N],
ASP	727	CB	11	1	2[O], 1[N], 8[C],
ASP	727	CG	8	1	1[O], 1[N], 6[C],
ASP	727	N	7	1	1[O], 1[N], 5[C],
ASP	727	CA	10	1	2[O], 1[N], 7[C],
ASP	727	OD1	8	1	1[O], 1[N], 6[C],
ASP	727	C	17	1	2[O], 3[N], 12[C],
ASP	727	O	25	1	2[O], 3[N], 20[C],
ASP	727	OD2	7	1	1[O], 1[N], 5[C],
ASN	728	ND2	8	1	1[O], 1[N], 6[C],
ASN	728	C	11	1	1[O], 2[N], 8[C],
ASN	728	O	9	1	1[O], 2[N], 6[C],
ASN	728	CB	12	1	1[O], 2[N], 9[C],
ASN	728	N	11	1	1[O], 2[N], 8[C],
ASN	728	CA	18	1	1[O], 2[N], 15[C],
ASN	728	OD1	21	1	2[O], 2[N], 17[C],
ASN	728	CG	15	1	1[O], 2[N], 12[C],
VAL	729	CA	3	1	1[O], 1[N], 1[C],
VAL	729	N	7	1	1[O], 1[N], 5[C],
VAL	729	C	7	1	1[O], 1[N], 5[C],
VAL	729	O	12	1	1[O], 2[N], 9[C],
VAL	729	CB	2	1	1[O], 1[C],
LEU	730	CD1	34	1	3[O], 4[N], 27[C],
LEU	730	O	1	1	1[O],
LEU	730	CA	23	1	2[O], 3[N], 18[C],
LEU	730	CG	34	1	3[O], 4[N], 27[C],
LEU	730	CD2	33	1	3[O], 4[N], 26[C],
LEU	730	N	17	1	2[O], 2[N], 13[C],
LEU	730	CB	28	1	2[O], 4[N], 22[C],
LEU	730	C	9	1	2[O], 7[C],
ILE	731	N	5	1	1[O], 4[C],
ILE	731	O	5	1	1[O], 4[C],
ILE	731	C	2	1	2[C],
LYS	738	CD	3	1	1[O], 1[C], 1[N],
LYS	738	CB	4	1	1[O], 1[N], 2[C],
LYS	738	C	1	1	1[C],
LYS	738	CG	1	1	1[N],
LYS	738	O	2	1	1[O], 1[C],
LEU	739	C	4	1	1[O], 3[C],
LEU	739	O	3	1	3[C],
LEU	739	CA	1	1	1[C],
ALA	740	O	11	1	1[O], 1[N], 9[C],
ALA	740	CA	20	1	1[O], 2[N], 17[C],
ALA	740	CB	30	1	3[O], 4[N], 23[C],
ALA	740	N	16	1	1[O], 2[N], 13[C],
ALA	740	C	14	1	1[O], 1[N], 12[C],
ASP	741	CA	6	1	6[C],
ASP	741	C	6	1	6[C],
ASP	741	CG	1	1	1[C],
ASP	741	O	3	1	3[C],
ASP	741	OD1	2	1	2[C],
ASP	741	CB	1	1	1[C],
ASP	741	N	11	1	1[O], 10[C],
PHE	742	CZ	1	1	1[C],
PHE	742	N	8	1	8[C],
PHE	742	CE1	2	1	2[C],
PHE	742	CA	6	1	6[C],
PHE	742	CG	6	1	6[C],
PHE	742	O	10	1	1[N], 9[C],
PHE	742	CE2	3	1	3[C],
PHE	742	CB	8	1	8[C],
PHE	742	CD2	4	1	4[C],
PHE	742	CD1	4	1	4[C],
PHE	742	C	6	1	6[C],
GLY	743	C	1	1	1[C],
GLY	743	N	4	1	4[C],
GLY	743	CA	3	1	3[C],
CYS	744	N	1	1	1[C],
Total = 233


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