Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACP_B_5(3A1C) / Model_25(3A1C/B) = [6.8]	Download	1316.45	6.70	MQRCLMDSKTTKLPAYSETLSIEGMTCASCVGRVEKALKKVENVEIANVNLATEKAVVYSNQPIQREALVKAVERAGYDVPKAAPVELSIEGMTCASCVARVEKALKKVEGVQNTTVNLATEQAWVQADPSVNVEDLIRAVKKAGYDAKASEKNQDEQLDKKASELDQLKKDLIISIVLALPVFILEMCSHLIPAFHMWVMHTIGQYNSWLLQFVLTTLVLVFPGRRFYQKGIPALWRLAPDMNSLVAVGTLAAYSFSVVATFMPQVLPEGTVNVYFEAAAVIVSLILLGRYFEAKAKGRTSQAIQHLVGMQPKTARIQRNGQIVEVAVAEVVSGTIVEIRPGERVPVDGEVVEGHSYIDESMITGEPVPVEKIIGQQVVGGTVNQNGTLNIRATAVGSSSVLSQIIRMVEQAQGSKLPIQGLVDKVTMWFVPAVMLIAAITFLVWFIWGPEPALTFGLVNAVAVLIIACPCAMGLATPTSIMVGTGRGAELGVLFRKGEALQLLQEAQVVAVDKTGTLTEGKPTLTDFNVQSGFERNQVLTLVASVEAKSEHPIALAIVQAAESEGLNLLPVTAFNSITGSGIEAEVSGQKVQIGADRYMHELRLDTSSFQAIAAQLGEEGKTPLYVAIDQQLAAIIAVADPIKETTYAAIEALHQLGLKVAMITGDNRHTAQAIAKKLNIDEVVAEVLPEGKVDTVRQLQKQYGRLAFVGDGINDAPALAQADVGLAIGTGTDVAIEAADVVLMSGSLKGVPNAIALSKATMRNIRQNLFWAFVYNVALIPIAAGALYPAFGVLLSPMFAAGAMALSSVFVLGNALRLKRFHAPVH
Complex: ADP_B_5(3A1D) / Model_24(3A1D/B) = [5.3]	Download	1024.53	7.88	MQRCLMDSKTTKLPAYSETLSIEGMTCASCVGRVEKALKKVENVEIANVNLATEKAVVYSNQPIQREALVKAVERAGYDVPKAAPVELSIEGMTCASCVARVEKALKKVEGVQNTTVNLATEQAWVQADPSVNVEDLIRAVKKAGYDAKASEKNQDEQLDKKASELDQLKKDLIISIVLALPVFILEMCSHLIPAFHMWVMHTIGQYNSWLLQFVLTTLVLVFPGRRFYQKGIPALWRLAPDMNSLVAVGTLAAYSFSVVATFMPQVLPEGTVNVYFEAAAVIVSLILLGRYFEAKAKGRTSQAIQHLVGMQPKTARIQRNGQIVEVAVAEVVSGTIVEIRPGERVPVDGEVVEGHSYIDESMITGEPVPVEKIIGQQVVGGTVNQNGTLNIRATAVGSSSVLSQIIRMVEQAQGSKLPIQGLVDKVTMWFVPAVMLIAAITFLVWFIWGPEPALTFGLVNAVAVLIIACPCAMGLATPTSIMVGTGRGAELGVLFRKGEALQLLQEAQVVAVDKTGTLTEGKPTLTDFNVQSGFERNQVLTLVASVEAKSEHPIALAIVQAAESEGLNLLPVTAFNSITGSGIEAEVSGQKVQIGADRYMHELRLDTSSFQAIAAQLGEEGKTPLYVAIDQQLAAIIAVADPIKETTYAAIEALHQLGLKVAMITGDNRHTAQAIAKKLNIDEVVAEVLPEGKVDTVRQLQKQYGRLAFVGDGINDAPALAQADVGLAIGTGTDVAIEAADVVLMSGSLKGVPNAIALSKATMRNIRQNLFWAFVYNVALIPIAAGALYPAFGVLLSPMFAAGAMALSSVFVLGNALRLKRFHAPVH
Consensus [pKd Mean = 6.05]	-	1170 (s=145)	7 (s=0)	MQRCLMDSKTTKLPAYSETLSIEGMTCASCVGRVEKALKKVENVEIANVNLATEKAVVYSNQPIQREALVKAVERAGYDVPKAAPVELSIEGMTCASCVARVEKALKKVEGVQNTTVNLATEQAWVQADPSVNVEDLIRAVKKAGYDAKASEKNQDEQLDKKASELDQLKKDLIISIVLALPVFILEMCSHLIPAFHMWVMHTIGQYNSWLLQFVLTTLVLVFPGRRFYQKGIPALWRLAPDMNSLVAVGTLAAYSFSVVATFMPQVLPEGTVNVYFEAAAVIVSLILLGRYFEAKAKGRTSQAIQHLVGMQPKTARIQRNGQIVEVAVAEVVSGTIVEIRPGERVPVDGEVVEGHSYIDESMITGEPVPVEKIIGQQVVGGTVNQNGTLNIRATAVGSSSVLSQIIRMVEQAQGSKLPIQGLVDKVTMWFVPAVMLIAAITFLVWFIWGPEPALTFGLVNAVAVLIIACPCAMGLATPTSIMVGTGRGAELGVLFRKGEALQLLQEAQVVAVDKTGTLTEGKPTLTDFNVQSGFERNQVLTLVASVEAKSEHPIALAIVQAAESEGLNLLPVTAFNSITGSGIEAEVSGQKVQIGADRYMHELRLDTSSFQAIAAQLGEEGKTPLYVAIDQQLAAIIAVADPIKETTYAAIEALHQLGLKVAMITGDNRHTAQAIAKKLNIDEVVAEVLPEGKVDTVRQLQKQYGRLAFVGDGINDAPALAQADVGLAIGTGTDVAIEAADVVLMSGSLKGVPNAIALSKATMRNIRQNLFWAFVYNVALIPIAAGALYPAFGVLLSPMFAAGAMALSSVFVLGNALRLKRFHAPVH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	514	CB	3	2	1[P], 2[O],
ASP	514	OD2	6	2	5[O], 1[P],
ASP	514	O	2	2	2[O],
ASP	514	CG	5	2	4[O], 1[P],
ASP	514	OD1	7	2	1[C], 5[O], 1[P],
ASP	514	CA	3	2	2[O], 1[P],
ASP	514	C	3	2	1[P], 2[O],
LYS	515	C	3	2	1[P], 2[O],
LYS	515	CE	1	2	1[O],
LYS	515	CB	6	2	1[P], 5[O],
LYS	515	CD	2	2	2[O],
LYS	515	CA	3	2	1[P], 2[O],
LYS	515	N	4	2	1[P], 3[O],
LYS	515	CG	2	2	1[P], 1[O],
LYS	515	NZ	2	2	2[O],
LYS	515	O	2	2	2[O],
THR	516	CB	12	2	8[O], 3[P], 1[C],
THR	516	CG2	10	2	1[C], 6[O], 3[P],
THR	516	CA	9	2	1[C], 6[O], 2[P],
THR	516	OG1	14	2	10[O], 3[P], 1[C],
THR	516	O	2	2	2[O],
THR	516	N	10	2	1[C], 2[P], 7[O],
THR	516	C	4	2	1[P], 2[O], 1[C],
GLY	517	N	4	2	2[O], 1[P], 1[C],
GLY	517	CA	1	2	1[O],
GLU	548	OE1	13	2	6[N], 7[C],
GLU	548	OE2	13	2	7[C], 6[N],
GLU	548	CG	8	2	4[N], 4[C],
GLU	548	CB	4	2	4[N],
GLU	548	CD	12	2	6[C], 6[N],
SER	551	OG	10	2	4[C], 6[N],
SER	551	CA	2	2	2[N],
SER	551	CB	4	2	2[N], 2[C],
HIS	553	CG	22	2	8[C], 1[P], 8[N], 5[O],
HIS	553	N	2	2	2[N],
HIS	553	O	2	2	2[N],
HIS	553	NE2	45	2	19[C], 6[N], 16[O], 4[P],
HIS	553	CB	15	2	1[O], 6[N], 8[C],
HIS	553	ND1	29	2	12[C], 1[P], 6[O], 10[N],
HIS	553	CA	6	2	2[C], 4[N],
HIS	553	CE1	50	2	21[C], 4[P], 15[O], 10[N],
HIS	553	CD2	29	2	9[C], 4[P], 6[N], 10[O],
HIS	553	C	2	2	2[N],
PRO	554	CD	2	2	2[O],
PRO	554	CG	1	2	1[O],
ILE	555	N	4	2	2[C], 2[N],
ILE	555	C	6	2	4[N], 2[C],
ILE	555	CD1	37	2	18[C], 10[N], 9[O],
ILE	555	CB	18	2	10[N], 8[C],
ILE	555	CA	9	2	5[C], 4[N],
ILE	555	CG2	14	2	8[C], 6[N],
ILE	555	CG1	27	2	14[C], 3[O], 10[N],
ALA	556	CB	6	2	4[N], 2[C],
ALA	556	N	6	2	2[C], 4[N],
ALA	556	CA	6	2	2[C], 4[N],
ILE	559	CD1	3	2	2[N], 1[C],
SER	578	OG	3	2	3[N],
ILE	579	O	8	2	2[C], 2[O], 4[N],
THR	580	CG2	2	2	2[O],
THR	580	CA	1	2	1[O],
THR	580	C	6	2	4[O], 2[C],
GLY	581	C	27	2	14[C], 8[O], 4[N], 1[P],
GLY	581	CA	25	2	4[N], 7[O], 2[P], 12[C],
GLY	581	N	21	2	2[P], 7[O], 4[N], 8[C],
GLY	581	O	22	2	12[C], 8[O], 2[N],
SER	582	CA	22	2	12[C], 6[N], 4[O],
SER	582	O	29	2	8[N], 4[O], 17[C],
SER	582	C	28	2	16[C], 8[N], 4[O],
SER	582	N	29	2	16[C], 7[O], 6[N],
SER	582	CB	4	2	2[C], 2[O],
GLY	583	C	20	2	10[C], 10[N],
GLY	583	N	26	2	14[C], 10[N], 2[O],
GLY	583	O	17	2	8[N], 9[C],
GLY	583	CA	25	2	2[O], 10[N], 13[C],
ILE	584	CG1	14	2	7[N], 7[C],
ILE	584	CA	7	2	4[N], 3[C],
ILE	584	N	17	2	9[N], 8[C],
ILE	584	CD1	10	2	4[C], 6[N],
ILE	584	CB	9	2	5[C], 4[N],
ILE	584	CG2	1	2	1[N],
ILE	595	CB	7	2	3[C], 4[N],
ILE	595	C	10	2	4[N], 6[C],
ILE	595	O	16	2	8[C], 8[N],
ILE	595	CG2	8	2	4[N], 4[C],
ILE	595	CA	6	2	2[C], 4[N],
GLY	596	C	14	2	8[C], 4[N], 2[O],
GLY	596	N	8	2	4[N], 4[C],
GLY	596	O	6	2	2[C], 2[N], 2[O],
GLY	596	CA	20	2	12[C], 6[N], 2[O],
ALA	597	N	16	2	8[C], 4[N], 4[O],
ALA	597	C	2	2	2[O],
ALA	597	CA	8	2	2[O], 2[N], 4[C],
ALA	597	CB	13	2	1[N], 4[O], 8[C],
THR	624	CG2	8	2	4[O], 4[C],
THR	624	CB	2	2	2[O],
THR	624	OG1	2	2	2[O],
THR	624	CA	1	2	1[O],
PRO	625	C	1	2	1[O],
PRO	625	O	2	2	2[O],
LEU	626	CG	23	2	6[N], 3[O], 14[C],
LEU	626	CA	5	2	1[O], 2[N], 2[C],
LEU	626	CD2	29	2	6[O], 6[N], 17[C],
LEU	626	CB	9	2	3[C], 4[N], 2[O],
LEU	626	CD1	23	2	13[C], 8[N], 2[O],
ILE	665	C	4	2	3[O], 1[P],
ILE	665	O	5	2	1[P], 4[O],
THR	666	CA	12	2	3[P], 8[O], 1[C],
THR	666	O	5	2	1[P], 4[O],
THR	666	C	12	2	1[C], 8[O], 3[P],
THR	666	N	4	2	1[P], 3[O],
THR	666	OG1	14	2	1[C], 10[O], 3[P],
THR	666	CB	10	2	6[O], 3[P], 1[C],
THR	666	CG2	5	2	4[O], 1[P],
GLY	667	O	29	2	8[C], 4[P], 17[O],
GLY	667	N	22	2	5[P], 14[O], 3[C],
GLY	667	CA	25	2	5[C], 15[O], 5[P],
GLY	667	C	28	2	5[P], 16[O], 7[C],
ASP	668	CG	19	2	10[O], 3[P], 6[C],
ASP	668	N	25	2	5[P], 13[O], 7[C],
ASP	668	C	8	2	5[C], 3[O],
ASP	668	CA	19	2	11[O], 2[P], 6[C],
ASP	668	CB	18	2	7[C], 2[P], 9[O],
ASP	668	O	3	2	3[O],
ASP	668	OD1	15	2	5[C], 1[P], 9[O],
ASP	668	OD2	20	2	5[C], 13[O], 2[P],
ASN	669	CA	1	2	1[O],
ASN	669	N	3	2	3[O],
VAL	689	O	5	2	1[C], 4[O],
PRO	691	N	1	2	1[O],
PRO	691	CD	1	2	1[O],
PRO	691	CA	1	2	1[O],
PRO	691	CG	2	2	2[O],
LYS	694	CG	1	2	1[O],
LYS	694	NZ	11	2	1[C], 7[O], 3[P],
LYS	694	CE	10	2	7[O], 2[P], 1[C],
LYS	694	CD	3	2	1[P], 2[O],
ASP	717	OD2	1	2	1[O],
Total = 137


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