Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: SAP_A_3(2IUT) / Model_79(2IUT/A) = [6.4]	Download	1029.96	15.08	MTAVSSVYAQRLLMTLFLASFGIYMFLATVTYTPFDPGWMHISSDTQQVSNASGIAGAWIADLLFGFLGWASLLIPIFLFVEAIQVWWPHSFLNRPFRYAAQFFLILVVSSLLYLHWNVPADTLDNAAGGIIGYELGQSLSQLLTIYGATLFLLVFGVVLFTLAFGVQWSKTWVTLKAMPGYLQDLFYKNVSPNESAYDLTTQPANKAATVKVAEMPKAEEVTDEVELNAQPEKAQSKASSTRHDEIAERLFADVLAKEQSQPETIEEKPTPQPENFERTLEQAQQLKKDSERLVATGEVWRALQRDDVSHKQEIDALLRAADDSSEQPSTHEQFQQTVYQAKQNQPSNTHQGLDWNDDEIFDELLAAVPNSRTATDVHTPFVQDHHVEPEVTPQAPQTLVESSVPVSNLNQSPKNLSNEEVFDDFDDLLIDEDIPPATQPIKASSYAQSSAFVKAPIQTSIGAEKLSKEEFIEAWQETAGKPQDDLEDEFDFDAPLTDASGRPMSRAMQVAKKRLDLPTLPGFELLDKVDPNKKVNFTEEQLSRLSELLEIKLQEFNVKAQVVEAQPGPVVTRFELDLAPGVKASKVTNISRDLARSMSMASVRVVEVIPGKPYIGIEVPNSAREMVRLIELLETPAYRDPSALISMAMGKDISGNPVLTDLAKAPHMLVAGTTGSGKSVAVNSMILSMLLKYTPDQLRLILIDPKQLELANYNDIPHLLTPVVTDMKDAVSALNWCVNEMERRYKLMSFLKIRKLSDYNRKVEEALANGEDLIDPTWKPSDSATQERAPRLMPLPSIVIVADEFADMIMQVGKKAEEMITRLAQKSRAAGIHLLLATQRPSVDVITGLIKANIPTRVALRVNSKIDSRTILDAGGAEDLLGHGDMLFLGPGKIEPERVHGAFISDDEVNRICDAWRERGEPDYVDEILTPFDEEPASRGFEEGDGGSDRDALYDQCVSFVLETRKASTSSLQRKFSLGYNRAARIIDQMEENGIVSAMGANGKRDILV
Consensus [pKd Mean = 6.40]	-	1029 (s=0)	15 (s=0)	MTAVSSVYAQRLLMTLFLASFGIYMFLATVTYTPFDPGWMHISSDTQQVSNASGIAGAWIADLLFGFLGWASLLIPIFLFVEAIQVWWPHSFLNRPFRYAAQFFLILVVSSLLYLHWNVPADTLDNAAGGIIGYELGQSLSQLLTIYGATLFLLVFGVVLFTLAFGVQWSKTWVTLKAMPGYLQDLFYKNVSPNESAYDLTTQPANKAATVKVAEMPKAEEVTDEVELNAQPEKAQSKASSTRHDEIAERLFADVLAKEQSQPETIEEKPTPQPENFERTLEQAQQLKKDSERLVATGEVWRALQRDDVSHKQEIDALLRAADDSSEQPSTHEQFQQTVYQAKQNQPSNTHQGLDWNDDEIFDELLAAVPNSRTATDVHTPFVQDHHVEPEVTPQAPQTLVESSVPVSNLNQSPKNLSNEEVFDDFDDLLIDEDIPPATQPIKASSYAQSSAFVKAPIQTSIGAEKLSKEEFIEAWQETAGKPQDDLEDEFDFDAPLTDASGRPMSRAMQVAKKRLDLPTLPGFELLDKVDPNKKVNFTEEQLSRLSELLEIKLQEFNVKAQVVEAQPGPVVTRFELDLAPGVKASKVTNISRDLARSMSMASVRVVEVIPGKPYIGIEVPNSAREMVRLIELLETPAYRDPSALISMAMGKDISGNPVLTDLAKAPHMLVAGTTGSGKSVAVNSMILSMLLKYTPDQLRLILIDPKQLELANYNDIPHLLTPVVTDMKDAVSALNWCVNEMERRYKLMSFLKIRKLSDYNRKVEEALANGEDLIDPTWKPSDSATQERAPRLMPLPSIVIVADEFADMIMQVGKKAEEMITRLAQKSRAAGIHLLLATQRPSVDVITGLIKANIPTRVALRVNSKIDSRTILDAGGAEDLLGHGDMLFLGPGKIEPERVHGAFISDDEVNRICDAWRERGEPDYVDEILTPFDEEPASRGFEEGDGGSDRDALYDQCVSFVLETRKASTSSLQRKFSLGYNRAARIIDQMEENGIVSAMGANGKRDILV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	627	CG	9	1	4[C], 5[N],
MET	627	CE	15	1	5[N], 8[C], 2[O],
MET	627	SD	11	1	6[C], 4[N], 1[O],
VAL	628	CG2	4	1	2[N], 2[C],
VAL	628	CG1	3	1	1[C], 2[N],
ARG	629	CG	1	1	1[N],
THR	674	OG1	3	1	1[P], 2[O],
THR	674	CG2	1	1	1[O],
THR	675	CG2	10	1	7[O], 1[S], 2[P],
THR	675	OG1	9	1	1[S], 2[P], 6[O],
SER	677	OG	15	1	1[N], 1[S], 1[C], 3[P], 9[O],
LYS	679	CG	8	1	6[O], 2[P],
LYS	679	CD	7	1	2[P], 5[O],
LYS	679	NZ	8	1	5[O], 2[P], 1[S],
LYS	679	CE	11	1	3[P], 1[S], 7[O],
SER	680	OG	14	1	3[P], 1[C], 1[S], 9[O],
VAL	681	CG2	29	1	11[O], 2[P], 10[C], 1[S], 5[N],
VAL	681	CG1	22	1	1[P], 10[C], 5[N], 6[O],
VAL	683	CG2	2	1	2[O],
ASN	684	ND2	6	1	4[O], 1[P], 1[C],
ASN	684	CG	2	1	2[O],
SER	685	OG	4	1	2[C], 2[N],
LYS	707	NZ	2	1	1[O], 1[S],
LYS	707	CE	2	1	1[O], 1[S],
LEU	709	CD1	1	1	1[S],
GLU	710	OE2	15	1	2[C], 3[P], 1[S], 9[O],
GLU	710	CG	11	1	7[O], 3[P], 1[S],
GLU	710	OE1	15	1	9[O], 1[S], 3[P], 2[C],
GLU	710	CD	14	1	1[C], 3[P], 1[S], 9[O],
ASP	804	OD1	2	1	1[O], 1[S],
ASP	804	OD2	4	1	2[O], 1[P], 1[S],
ASP	804	CG	1	1	1[O],
GLN	840	OE1	8	1	1[S], 2[P], 5[O],
GLN	840	NE2	9	1	6[O], 1[S], 2[P],
GLN	840	CD	9	1	6[O], 2[P], 1[S],
GLN	840	CG	8	1	1[S], 2[P], 5[O],
LEU	861	CG	6	1	4[O], 1[P], 1[N],
LEU	861	CD1	13	1	2[P], 2[C], 2[N], 7[O],
LEU	861	CD2	6	1	2[O], 2[N], 2[C],
HIS	884	CE1	19	1	4[N], 10[C], 5[O],
HIS	884	CD2	15	1	4[N], 9[C], 2[O],
HIS	884	ND1	22	1	6[O], 5[N], 10[C], 1[P],
HIS	884	CG	19	1	10[C], 5[N], 4[O],
HIS	884	NE2	14	1	2[O], 8[C], 4[N],
MET	887	CE	1	1	1[N],
PHE	904	CZ	19	1	4[O], 10[C], 5[N],
PHE	904	CD2	15	1	2[O], 5[N], 8[C],
PHE	904	CG	18	1	5[N], 10[C], 3[O],
PHE	904	CE1	21	1	10[C], 1[P], 5[N], 5[O],
PHE	904	CD1	21	1	5[N], 10[C], 1[P], 5[O],
PHE	904	CE2	17	1	10[C], 5[N], 2[O],
ILE	905	CG1	1	1	1[N],
ASP	907	CG	6	1	1[P], 3[C], 2[O],
ASP	907	OD2	8	1	3[C], 1[P], 4[O],
ASP	907	OD1	8	1	3[C], 1[P], 1[S], 3[O],
Total = 55


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