Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: GTP_A_3(4TMX) / Model_29(4TMX/A) = [9.3]	Download	1188.94	0.95	MTDKSIKELALSVGRPVEKLLEQAREAGLPQRTADDIITTEQQDTLVNYLKKVHGQESGNTGKIALKRKTTSTAKVASTSGKAKTINVEVRKKQVFAKPNPEQIAAEAKARAEAEAKARAEQQAREAAEQKARLQTEQKAKATLDAMRAAHQQDSAAQSAPKAAVVVEKRGGGTVKPAPKPAETLEQKKAREAQTAQLKATEEAARRKAAEEAQQRTLEQMRKMASKYSNDDATATIRVIDDSPLASGLVGQAYEDSFNQEDREIKRGGATTNPRAGKKGGRRGQEEQSFVNHNKRGLKSSQANKHGFEKPVKKQVYDVEIGSSIVVADLAQKMAIKVREVIKTLMKMGELVNQNQTIDQDTAALVVEEMGHNPVLVSDTQAEDNLLEAAEEARGEQTTRPPVVTIMGHVDHGKTSLLDRIRRSKVAAGEAGGITQHIGAYHVETDKGIITFLDTPGHAAFTSMRARGAKATDIVVLVVAADDGVMPQTAEAIDHARAAGTPIIVAINKMDKESADPDRVLNELTTKEIVPEEWGGDVPVAKVSAHTGQGIDELLDLILIQSELMELKASAEGAAQGVVIEARVDKGRGAVTSILVQNGTLNIGDLVLAGSSYGRVRAMSDENGKPIKSAGPSIPVEILGLPEAPMAGDEVLVVNDEKKAREVADARADREREKRIERQSAMRLENIMASMGKKDVPTVNVVLRTDVRGTLEALNAALHELSTDEVKVRVISSGVGAITESDVILAESSEAVLLGFNVRADTAARQKSDQDGIDIRYYSIIYELIDDVKDAMSGKLAPEHRETILGVAQVREVFRSSKFGAAAGCMVMEGVIHRNKPIRVLRDDVVIFQGELESLRRYKDVVDEVRAGMECGLAVKGYNDIKPLDKIEVYDVQIVKRSL
Complex: GSP_A_9(4TMZ) / Model_23(4TMZ/A) = [7.9]	Download	950.10	3.04	MTDKSIKELALSVGRPVEKLLEQAREAGLPQRTADDIITTEQQDTLVNYLKKVHGQESGNTGKIALKRKTTSTAKVASTSGKAKTINVEVRKKQVFAKPNPEQIAAEAKARAEAEAKARAEQQAREAAEQKARLQTEQKAKATLDAMRAAHQQDSAAQSAPKAAVVVEKRGGGTVKPAPKPAETLEQKKAREAQTAQLKATEEAARRKAAEEAQQRTLEQMRKMASKYSNDDATATIRVIDDSPLASGLVGQAYEDSFNQEDREIKRGGATTNPRAGKKGGRRGQEEQSFVNHNKRGLKSSQANKHGFEKPVKKQVYDVEIGSSIVVADLAQKMAIKVREVIKTLMKMGELVNQNQTIDQDTAALVVEEMGHNPVLVSDTQAEDNLLEAAEEARGEQTTRPPVVTIMGHVDHGKTSLLDRIRRSKVAAGEAGGITQHIGAYHVETDKGIITFLDTPGHAAFTSMRARGAKATDIVVLVVAADDGVMPQTAEAIDHARAAGTPIIVAINKMDKESADPDRVLNELTTKEIVPEEWGGDVPVAKVSAHTGQGIDELLDLILIQSELMELKASAEGAAQGVVIEARVDKGRGAVTSILVQNGTLNIGDLVLAGSSYGRVRAMSDENGKPIKSAGPSIPVEILGLPEAPMAGDEVLVVNDEKKAREVADARADREREKRIERQSAMRLENIMASMGKKDVPTVNVVLRTDVRGTLEALNAALHELSTDEVKVRVISSGVGAITESDVILAESSEAVLLGFNVRADTAARQKSDQDGIDIRYYSIIYELIDDVKDAMSGKLAPEHRETILGVAQVREVFRSSKFGAAAGCMVMEGVIHRNKPIRVLRDDVVIFQGELESLRRYKDVVDEVRAGMECGLAVKGYNDIKPLDKIEVYDVQIVKRSL
Complex: GDP_A_2(4B44) / Model_9(4B44/A) = [6.5]	Download	876.64	2.88	MTDKSIKELALSVGRPVEKLLEQAREAGLPQRTADDIITTEQQDTLVNYLKKVHGQESGNTGKIALKRKTTSTAKVASTSGKAKTINVEVRKKQVFAKPNPEQIAAEAKARAEAEAKARAEQQAREAAEQKARLQTEQKAKATLDAMRAAHQQDSAAQSAPKAAVVVEKRGGGTVKPAPKPAETLEQKKAREAQTAQLKATEEAARRKAAEEAQQRTLEQMRKMASKYSNDDATATIRVIDDSPLASGLVGQAYEDSFNQEDREIKRGGATTNPRAGKKGGRRGQEEQSFVNHNKRGLKSSQANKHGFEKPVKKQVYDVEIGSSIVVADLAQKMAIKVREVIKTLMKMGELVNQNQTIDQDTAALVVEEMGHNPVLVSDTQAEDNLLEAAEEARGEQTTRPPVVTIMGHVDHGKTSLLDRIRRSKVAAGEAGGITQHIGAYHVETDKGIITFLDTPGHAAFTSMRARGAKATDIVVLVVAADDGVMPQTAEAIDHARAAGTPIIVAINKMDKESADPDRVLNELTTKEIVPEEWGGDVPVAKVSAHTGQGIDELLDLILIQSELMELKASAEGAAQGVVIEARVDKGRGAVTSILVQNGTLNIGDLVLAGSSYGRVRAMSDENGKPIKSAGPSIPVEILGLPEAPMAGDEVLVVNDEKKAREVADARADREREKRIERQSAMRLENIMASMGKKDVPTVNVVLRTDVRGTLEALNAALHELSTDEVKVRVISSGVGAITESDVILAESSEAVLLGFNVRADTAARQKSDQDGIDIRYYSIIYELIDDVKDAMSGKLAPEHRETILGVAQVREVFRSSKFGAAAGCMVMEGVIHRNKPIRVLRDDVVIFQGELESLRRYKDVVDEVRAGMECGLAVKGYNDIKPLDKIEVYDVQIVKRSL
Consensus [pKd Mean = 7.90]	-	1005 (s=133)	2 (s=0)	MTDKSIKELALSVGRPVEKLLEQAREAGLPQRTADDIITTEQQDTLVNYLKKVHGQESGNTGKIALKRKTTSTAKVASTSGKAKTINVEVRKKQVFAKPNPEQIAAEAKARAEAEAKARAEQQAREAAEQKARLQTEQKAKATLDAMRAAHQQDSAAQSAPKAAVVVEKRGGGTVKPAPKPAETLEQKKAREAQTAQLKATEEAARRKAAEEAQQRTLEQMRKMASKYSNDDATATIRVIDDSPLASGLVGQAYEDSFNQEDREIKRGGATTNPRAGKKGGRRGQEEQSFVNHNKRGLKSSQANKHGFEKPVKKQVYDVEIGSSIVVADLAQKMAIKVREVIKTLMKMGELVNQNQTIDQDTAALVVEEMGHNPVLVSDTQAEDNLLEAAEEARGEQTTRPPVVTIMGHVDHGKTSLLDRIRRSKVAAGEAGGITQHIGAYHVETDKGIITFLDTPGHAAFTSMRARGAKATDIVVLVVAADDGVMPQTAEAIDHARAAGTPIIVAINKMDKESADPDRVLNELTTKEIVPEEWGGDVPVAKVSAHTGQGIDELLDLILIQSELMELKASAEGAAQGVVIEARVDKGRGAVTSILVQNGTLNIGDLVLAGSSYGRVRAMSDENGKPIKSAGPSIPVEILGLPEAPMAGDEVLVVNDEKKAREVADARADREREKRIERQSAMRLENIMASMGKKDVPTVNVVLRTDVRGTLEALNAALHELSTDEVKVRVISSGVGAITESDVILAESSEAVLLGFNVRADTAARQKSDQDGIDIRYYSIIYELIDDVKDAMSGKLAPEHRETILGVAQVREVFRSSKFGAAAGCMVMEGVIHRNKPIRVLRDDVVIFQGELESLRRYKDVVDEVRAGMECGLAVKGYNDIKPLDKIEVYDVQIVKRSL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	408	O	4	3	4[O],
GLY	408	C	5	3	5[O],
HIS	409	CA	3	3	3[O],
HIS	409	N	1	3	1[O],
HIS	409	C	11	3	8[O], 3[P],
HIS	409	O	16	3	11[O], 5[P],
VAL	410	CB	11	3	7[O], 1[S], 3[P],
VAL	410	N	11	3	8[O], 3[P],
VAL	410	O	14	3	5[P], 9[O],
VAL	410	CA	18	3	12[O], 1[S], 5[P],
VAL	410	CG1	6	3	1[P], 5[O],
VAL	410	CG2	12	3	1[S], 9[O], 2[P],
VAL	410	C	21	3	5[P], 1[S], 15[O],
ASP	411	OD2	31	3	8[C], 4[P], 18[O], 1[S],
ASP	411	C	44	3	11[C], 8[P], 25[O],
ASP	411	CB	35	3	7[P], 19[O], 1[S], 8[C],
ASP	411	O	47	3	19[C], 6[P], 4[N], 18[O],
ASP	411	CA	43	3	6[C], 8[P], 28[O], 1[S],
ASP	411	OD1	23	3	7[C], 1[S], 12[O], 3[P],
ASP	411	N	36	3	4[C], 8[P], 1[S], 23[O],
ASP	411	CG	32	3	6[P], 18[O], 1[S], 7[C],
HIS	412	C	40	3	8[C], 6[N], 20[O], 6[P],
HIS	412	O	31	3	9[C], 6[N], 13[O], 3[P],
HIS	412	CB	7	3	5[O], 2[P],
HIS	412	CG	3	3	3[O],
HIS	412	N	36	3	6[C], 8[P], 22[O],
HIS	412	CA	24	3	4[C], 5[P], 15[O],
GLY	413	CA	57	3	6[N], 24[O], 6[P], 21[C],
GLY	413	O	29	3	15[O], 3[N], 6[P], 5[C],
GLY	413	N	50	3	14[C], 6[N], 24[O], 6[P],
GLY	413	C	37	3	5[C], 21[O], 5[N], 6[P],
LYS	414	NZ	23	3	5[P], 1[S], 17[O],
LYS	414	CB	23	3	6[P], 17[O],
LYS	414	CD	18	3	5[P], 13[O],
LYS	414	N	32	3	6[P], 23[O], 3[C],
LYS	414	C	18	3	12[O], 6[P],
LYS	414	O	10	3	1[P], 9[O],
LYS	414	CE	22	3	17[O], 5[P],
LYS	414	CG	20	3	5[P], 15[O],
LYS	414	CA	22	3	6[P], 16[O],
THR	415	CG2	14	3	4[P], 10[O],
THR	415	C	18	3	12[O], 6[P],
THR	415	CB	28	3	6[P], 22[O],
THR	415	CA	23	3	17[O], 6[P],
THR	415	O	6	3	6[O],
THR	415	N	29	3	23[O], 6[P],
THR	415	OG1	29	3	8[P], 21[O],
SER	416	N	28	3	3[C], 16[O], 3[N], 6[P],
SER	416	C	9	3	3[C], 3[O], 3[N],
SER	416	CA	23	3	3[P], 3[N], 12[O], 5[C],
SER	416	OG	49	3	21[C], 6[N], 18[O], 4[P],
SER	416	O	2	3	2[O],
SER	416	CB	48	3	21[C], 3[P], 6[N], 18[O],
LEU	417	N	9	3	3[C], 3[N], 3[O],
LEU	417	CD2	1	3	1[O],
LEU	417	CG	2	3	2[N],
ALA	427	CB	8	3	6[O], 2[P],
ALA	427	CA	4	3	4[O],
ALA	427	C	1	3	1[O],
ALA	427	O	2	3	2[O],
GLU	430	OE2	4	3	4[O],
GLU	430	CD	6	3	6[O],
GLU	430	OE1	16	3	4[P], 11[O], 1[S],
GLY	433	O	15	3	9[O], 1[S], 3[P], 2[C],
GLY	433	CA	1	3	1[O],
GLY	433	C	6	3	2[P], 1[S], 3[O],
ILE	434	CG2	7	3	1[S], 4[O], 2[P],
ILE	434	CG1	2	3	1[S], 1[O],
ILE	434	CD1	1	3	1[O],
ILE	434	O	4	3	2[O], 1[S], 1[P],
ILE	434	N	6	3	1[S], 4[O], 1[P],
ILE	434	CA	9	3	2[P], 6[O], 1[S],
ILE	434	C	9	3	2[P], 1[S], 6[O],
ILE	434	CB	8	3	2[P], 5[O], 1[S],
THR	435	CA	8	3	2[P], 1[S], 5[O],
THR	435	OG1	16	3	4[P], 1[S], 11[O],
THR	435	CB	14	3	4[P], 1[S], 9[O],
THR	435	N	14	3	3[P], 10[O], 1[S],
THR	435	CG2	7	3	4[O], 1[S], 2[P],
THR	435	C	6	3	2[P], 1[S], 3[O],
THR	435	O	8	3	1[S], 5[O], 2[P],
ASP	454	OD2	4	3	4[O],
ASP	454	OD1	4	3	4[O],
ASP	454	CG	4	3	4[O],
THR	455	O	10	3	2[P], 8[O],
THR	455	C	5	3	1[P], 4[O],
PRO	456	C	8	3	2[P], 1[S], 5[O],
PRO	456	O	5	3	1[P], 4[O],
PRO	456	N	5	3	4[O], 1[P],
PRO	456	CA	8	3	2[P], 5[O], 1[S],
PRO	456	CB	5	3	1[P], 4[O],
GLY	457	O	2	3	2[O],
GLY	457	C	8	3	5[O], 1[S], 2[P],
GLY	457	N	13	3	1[S], 9[O], 3[P],
GLY	457	CA	12	3	9[O], 1[S], 2[P],
HIS	458	CA	4	3	1[S], 3[O],
HIS	458	NE2	1	3	1[O],
HIS	458	CD2	1	3	1[O],
HIS	458	CB	4	3	3[O], 1[S],
HIS	458	N	8	3	1[S], 5[O], 2[P],
VAL	478	CB	1	3	1[O],
VAL	478	CG1	2	3	2[O],
ASN	508	CG	22	3	3[O], 7[N], 12[C],
ASN	508	C	12	3	6[C], 3[N], 3[O],
ASN	508	ND2	28	3	3[O], 12[N], 13[C],
ASN	508	CA	6	3	3[O], 3[C],
ASN	508	OD1	19	3	3[O], 6[N], 10[C],
ASN	508	CB	12	3	6[C], 3[N], 3[O],
ASN	508	O	4	3	3[O], 1[C],
LYS	509	CE	51	3	9[O], 15[N], 27[C],
LYS	509	C	15	3	6[N], 3[O], 6[C],
LYS	509	N	23	3	3[O], 8[N], 12[C],
LYS	509	O	15	3	6[C], 3[O], 6[N],
LYS	509	CD	39	3	18[C], 15[N], 6[O],
LYS	509	CB	30	3	12[C], 3[O], 15[N],
LYS	509	NZ	42	3	26[C], 10[N], 6[O],
LYS	509	CA	27	3	12[C], 3[O], 12[N],
LYS	509	CG	39	3	15[N], 6[O], 18[C],
MET	510	N	9	3	3[C], 3[N], 3[O],
ASP	511	CA	6	3	6[N],
ASP	511	OD1	24	3	12[C], 3[O], 9[N],
ASP	511	CG	22	3	10[C], 9[N], 3[O],
ASP	511	OD2	25	3	12[C], 10[N], 3[O],
ASP	511	C	5	3	5[N],
ASP	511	CB	15	3	3[O], 6[N], 6[C],
ASP	511	N	11	3	3[O], 6[N], 2[C],
ASP	511	O	2	3	2[N],
LYS	512	CD	12	3	9[N], 3[C],
LYS	512	NZ	26	3	11[N], 3[O], 12[C],
LYS	512	CB	7	3	2[C], 5[N],
LYS	512	CA	3	3	3[N],
LYS	512	N	8	3	6[N], 2[C],
LYS	512	CG	14	3	9[N], 5[C],
LYS	512	CE	24	3	13[C], 11[N],
VAL	543	O	5	3	2[C], 3[O],
VAL	543	CG2	1	3	1[O],
VAL	543	C	3	3	3[O],
SER	544	OG	18	3	9[C], 6[N], 3[O],
SER	544	CA	12	3	6[C], 3[O], 3[N],
SER	544	N	5	3	2[C], 3[O],
SER	544	O	6	3	3[O], 3[C],
SER	544	C	15	3	6[C], 6[N], 3[O],
SER	544	CB	9	3	3[C], 3[N], 3[O],
ALA	545	C	21	3	3[O], 6[N], 12[C],
ALA	545	N	22	3	13[C], 3[O], 6[N],
ALA	545	O	12	3	6[C], 3[O], 3[N],
ALA	545	CB	24	3	12[C], 9[N], 3[O],
ALA	545	CA	20	3	11[C], 3[O], 6[N],
HIS	546	NE2	35	3	17[C], 8[O], 10[N],
HIS	546	C	8	3	4[C], 1[N], 3[O],
HIS	546	CA	26	3	3[O], 10[N], 13[C],
HIS	546	CD2	32	3	12[N], 4[O], 16[C],
HIS	546	CG	36	3	18[C], 5[O], 13[N],
HIS	546	N	29	3	15[C], 11[N], 3[O],
HIS	546	CB	29	3	13[N], 3[O], 13[C],
HIS	546	CE1	33	3	10[N], 7[O], 16[C],
HIS	546	ND1	37	3	18[C], 6[O], 13[N],
THR	547	N	5	3	1[C], 1[N], 3[O],
Total = 158


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