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



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MES_A_3(3JTX) / Model_1(3JTX/A) = [3.1] Download643.4528.06MNSSLSLLHPYPFEKLNQLFKDTTPANLPLIPLSIGEPKHPAPEFVKQAIIDNFNHLSTYPNSKGLPELRQSIADWLTKRFKLNSISAENHILPVSGTREGIFSFVQTLINREDAPYVVMPNPFYQIYEGAALLAGAKPYFINCTEENGYLGDFDAVPAEVWEKTALLFVCTPGNPTGTVLSKEQFKKLIALSDQYNFVIASDECYSELWFDQAPTGLLEVCAELGRGDYKNCIVFHSLSKRSNLPGMRSGFIAGDAALLKPYLQYRTYHGAAMPVQHQLASIAAWNDESHVEENRKQYRAKFDLFQSELGHLLPLQKPDAGFYYWLKVDNDETFAKMLMEKAHIKVLPGRYLSRDTEQGNPGANHVRMALVADLAQCEEVVKRLKAIL
Consensus
[pKd Mean = 3.10]		-643
(s=0)		28
(s=0)		MNSSLSLLHPYPFEKLNQLFKDTTPANLPLIPLSIGEPKHPAPEFVKQAIIDNFNHLSTYPNSKGLPELRQSIADWLTKRFKLNSISAENHILPVSGTREGIFSFVQTLINREDAPYVVMPNPFYQIYEGAALLAGAKPYFINCTEENGYLGDFDAVPAEVWEKTALLFVCTPGNPTGTVLSKEQFKKLIALSDQYNFVIASDECYSELWFDQAPTGLLEVCAELGRGDYKNCIVFHSLSKRSNLPGMRSGFIAGDAALLKPYLQYRTYHGAAMPVQHQLASIAAWNDESHVEENRKQYRAKFDLFQSELGHLLPLQKPDAGFYYWLKVDNDETFAKMLMEKAHIKVLPGRYLSRDTEQGNPGANHVRMALVADLAQCEEVVKRLKAIL



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
HIS9O212[O],
PRO10CG111[C],
PRO10C1111[S], 1[N], 6[C], 3[O],
PRO10CB411[O], 2[C], 1[N],
PRO10O1211[S], 6[C], 1[N], 4[O],
PRO10N111[O],
PRO10CA512[O], 2[C], 1[N],
TYR11CE11214[O], 6[C], 1[N], 1[S],
TYR11CE2912[O], 1[S], 1[N], 5[C],
TYR11CZ1111[S], 6[C], 1[N], 3[O],
TYR11CD11211[N], 6[C], 1[S], 4[O],
TYR11N813[O], 1[N], 3[C], 1[S],
TYR11C813[O], 3[C], 1[N], 1[S],
TYR11CB1113[O], 1[N], 6[C], 1[S],
TYR11CA1113[O], 1[S], 1[N], 6[C],
TYR11CG1214[O], 1[S], 1[N], 6[C],
TYR11CD2912[O], 1[S], 1[N], 5[C],
TYR11O712[C], 1[N], 1[S], 3[O],
PRO12CB611[S], 2[C], 3[O],
PRO12CD1011[N], 5[C], 1[S], 3[O],
PRO12CA613[O], 2[C], 1[S],
PRO12CG711[S], 1[N], 2[C], 3[O],
PRO12O511[C], 1[S], 3[O],
PRO12N813[C], 1[N], 1[S], 3[O],
PRO12C613[O], 2[C], 1[S],
PHE13CE2913[O], 4[C], 1[N], 1[S],
PHE13CE1512[C], 1[S], 2[O],
PHE13CD2913[O], 4[C], 1[N], 1[S],
PHE13N712[C], 1[N], 1[S], 3[O],
PHE13CZ813[C], 1[N], 1[S], 3[O],
PHE13O511[C], 1[S], 3[O],
PHE13C613[O], 2[C], 1[S],
PHE13CA613[O], 1[S], 2[C],
PHE13CG913[O], 4[C], 1[N], 1[S],
PHE13CD1613[O], 2[C], 1[S],
PHE13CB811[S], 3[C], 1[N], 3[O],
GLU14CD111[O],
GLU14N613[O], 1[S], 2[C],
GLU14CB211[O], 1[S],
GLU14CG411[O], 2[C], 1[S],
GLU14CA312[O], 1[S],
GLU14C111[O],
GLU14OE1111[O],
GLU14OE2211[O], 1[C],
LYS15N111[O],
LEU33C111[O],
LEU33O111[O],
SER34CB311[S], 2[O],
SER34N111[O],
SER34CA312[O], 1[S],
SER34C511[C], 1[S], 3[O],
SER34OG312[O], 1[S],
SER34O613[O], 2[C], 1[S],
ILE35CD1512[O], 2[C], 1[S],
ILE35CA813[O], 3[C], 1[N], 1[S],
ILE35O813[O], 1[S], 1[N], 3[C],
ILE35CB811[S], 3[C], 1[N], 3[O],
ILE35N613[O], 2[C], 1[S],
ILE35C911[S], 1[N], 4[C], 3[O],
ILE35CG1711[S], 2[C], 1[N], 3[O],
ILE35CG21113[O], 1[S], 1[N], 6[C],
GLY36C1214[O], 6[C], 1[N], 1[S],
GLY36N1214[O], 6[C], 1[N], 1[S],
GLY36O1211[S], 6[C], 1[N], 4[O],
GLY36CA1214[O], 6[C], 1[N], 1[S],
GLU37OE21214[O], 1[S], 1[N], 6[C],
GLU37OE11211[S], 6[C], 1[N], 4[O],
GLU37O312[C], 1[O],
GLU37CD1211[N], 6[C], 1[S], 4[O],
GLU37CG1214[O], 6[C], 1[N], 1[S],
GLU37CB1214[O], 1[S], 1[N], 6[C],
GLU37C511[O], 1[N], 3[C],
GLU37CA1113[O], 6[C], 1[N], 1[S],
GLU37N1214[O], 1[S], 1[N], 6[C],
PRO38N111[C],
PRO38CD311[O], 2[C],
THR98OG1211[C], 1[O],
ARG99CD614[C], 1[N], 1[O],
ARG99CA311[O], 2[C],
ARG99CZ916[C], 1[N], 2[O],
ARG99CG413[C], 1[O],
ARG99N211[C], 1[O],
ARG99NE711[N], 5[C], 1[O],
ARG99CB411[O], 3[C],
PHE124O111[O],
TYR125CE11214[O], 6[C], 1[N], 1[S],
TYR125CD11214[O], 6[C], 1[N], 1[S],
TYR125CB211[C], 1[O],
TYR125CZ1011[N], 6[C], 1[S], 2[O],
TYR125C111[O],
TYR125CD2612[O], 3[C], 1[N],
TYR125CG512[C], 1[N], 2[O],
TYR125CA111[O],
TYR125CE2812[O], 5[C], 1[N],
GLN126CG1113[O], 1[S], 1[N], 6[C],
GLN126CD1214[O], 6[C], 1[N], 1[S],
GLN126CA111[O],
GLN126OE11211[S], 6[C], 1[N], 4[O],
GLN126N211[O], 1[C],
GLN126CB1013[O], 5[C], 1[N], 1[S],
GLN126NE21214[O], 1[S], 1[N], 6[C],
ILE127CD1411[O], 3[C],
ILE127N111[C],
ILE127CB211[O], 1[C],
ILE127CG1511[O], 3[C], 1[N],
ASN175CG511[S], 2[C], 2[O],
ASN175ND21014[C], 1[N], 1[S], 4[O],
ASN175CB111[O],
ASN175OD1311[S], 2[O],
TYR206CZ212[C],
TYR206CE2111[C],
SER240CB211[O], 1[C],
SER240OG111[O],
PRO246CB312[C], 1[O],
ARG249NE211[O], 1[C],
ARG249CZ211[O], 1[C],
TYR324CE1411[S], 1[C], 2[O],
TYR324CZ512[C], 1[S], 2[O],
TYR324CE2111[O],
TYR324CD1111[O],
LEU348CB413[O], 1[S],
LEU348CD1413[O], 1[S],
LEU348CG413[O], 1[S],
LEU348CD2513[O], 1[S], 1[C],
LEU348CA111[O],
TYR352O111[O],
LEU353CG411[S], 3[O],
LEU353CD2513[O], 1[C], 1[S],
LEU353CD1311[S], 2[O],
LEU353CB111[O],
ARG368CD311[S], 2[O],
ARG368CB111[O],
ARG368CZ713[C], 1[S], 3[O],
ARG368CG111[O],
ARG368NE513[O], 1[S], 1[C],
ALA370CB111[O],
Total = 136



Download csv file of statistical distribution of contacts