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 :C9_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: PLP_A_3(3UZO) / Model_4(3UZO/A) = [5.5] Download321.698.50MTVTIDWENLGFSYMKLPYRYLAHFKNGQWDQGELTEDATLHISESSPSLHYGQQAFEGLKAYRTKDGSVQLFRPDENAKRLQRTCDRLLMPQVPTDMFVEACKAVVRANEEYVPLYGIGGTLYLRPLLIGVGDIIGVKPAEEYIFTIFAMPVGNYFKGGLVPTNFLIQDEYDRAAPNGTGAAKVGGNYAASLLPGKMAKSRHFSDVIYLDPSTHTKIEEVGSANFFGITADNEFVTPLSPSILPSITKYSLLYLAEHRLGLTPIEGDVPIDNLDRFVEAGACGTAAVISPIGGIQHGDDFHVFYSETEVGPVTRKLYNELTGIQFGDIEAPEGWIVKVD
Complex: PMP_A_2(3HT5) / Model_5(3HT5/A) = [4.9] Download411.8610.96MTVTIDWENLGFSYMKLPYRYLAHFKNGQWDQGELTEDATLHISESSPSLHYGQQAFEGLKAYRTKDGSVQLFRPDENAKRLQRTCDRLLMPQVPTDMFVEACKAVVRANEEYVPLYGIGGTLYLRPLLIGVGDIIGVKPAEEYIFTIFAMPVGNYFKGGLVPTNFLIQDEYDRAAPNGTGAAKVGGNYAASLLPGKMAKSRHFSDVIYLDPSTHTKIEEVGSANFFGITADNEFVTPLSPSILPSITKYSLLYLAEHRLGLTPIEGDVPIDNLDRFVEAGACGTAAVISPIGGIQHGDDFHVFYSETEVGPVTRKLYNELTGIQFGDIEAPEGWIVKVD
Complex: 7TS_A_3(5U3F) / Model_6(5U3F/A) = [4.4] Download592.088.77MTVTIDWENLGFSYMKLPYRYLAHFKNGQWDQGELTEDATLHISESSPSLHYGQQAFEGLKAYRTKDGSVQLFRPDENAKRLQRTCDRLLMPQVPTDMFVEACKAVVRANEEYVPLYGIGGTLYLRPLLIGVGDIIGVKPAEEYIFTIFAMPVGNYFKGGLVPTNFLIQDEYDRAAPNGTGAAKVGGNYAASLLPGKMAKSRHFSDVIYLDPSTHTKIEEVGSANFFGITADNEFVTPLSPSILPSITKYSLLYLAEHRLGLTPIEGDVPIDNLDRFVEAGACGTAAVISPIGGIQHGDDFHVFYSETEVGPVTRKLYNELTGIQFGDIEAPEGWIVKVD
Complex: NVU_A_4(5I5S) / Model_49(5I5S/A) = [3.2] Download773.1920.18MTVTIDWENLGFSYMKLPYRYLAHFKNGQWDQGELTEDATLHISESSPSLHYGQQAFEGLKAYRTKDGSVQLFRPDENAKRLQRTCDRLLMPQVPTDMFVEACKAVVRANEEYVPLYGIGGTLYLRPLLIGVGDIIGVKPAEEYIFTIFAMPVGNYFKGGLVPTNFLIQDEYDRAAPNGTGAAKVGGNYAASLLPGKMAKSRHFSDVIYLDPSTHTKIEEVGSANFFGITADNEFVTPLSPSILPSITKYSLLYLAEHRLGLTPIEGDVPIDNLDRFVEAGACGTAAVISPIGGIQHGDDFHVFYSETEVGPVTRKLYNELTGIQFGDIEAPEGWIVKVD
Consensus
[pKd Mean = 4.50]
-524
(s=173)
12
(s=4)
MTVTIDWENLGFSYMKLPYRYLAHFKNGQWDQGELTEDATLHISESSPSLHYGQQAFEGLKAYRTKDGSVQLFRPDENAKRLQRTCDRLLMPQVPTDMFVEACKAVVRANEEYVPLYGIGGTLYLRPLLIGVGDIIGVKPAEEYIFTIFAMPVGNYFKGGLVPTNFLIQDEYDRAAPNGTGAAKVGGNYAASLLPGKMAKSRHFSDVIYLDPSTHTKIEEVGSANFFGITADNEFVTPLSPSILPSITKYSLLYLAEHRLGLTPIEGDVPIDNLDRFVEAGACGTAAVISPIGGIQHGDDFHVFYSETEVGPVTRKLYNELTGIQFGDIEAPEGWIVKVD



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]
PHE12CG746[C], 1[O],
PHE12CD2746[C], 1[O],
PHE12CD1948[C], 1[O],
PHE12CZ1242[O], 1[N], 9[C],
PHE12CE11242[O], 1[N], 9[C],
PHE12CE21149[C], 2[O],
SER13OG545[C],
PHE57CD22245[O], 13[C], 4[N],
PHE57CZ3746[O], 27[C], 4[N],
PHE57CE12644[O], 4[N], 18[C],
PHE57CG1644[N], 7[C], 5[O],
PHE57CE231421[C], 4[N], 6[O],
PHE57CD11648[C], 4[N], 4[O],
GLU58CD2043[P], 10[O], 3[N], 4[C],
GLU58OE12043[P], 5[C], 2[N], 10[O],
GLU58OE22443[P], 12[O], 6[C], 3[N],
GLU58CG642[N], 2[C], 2[O],
LEU60CG241[C], 1[O],
LEU60CD2341[O], 1[C], 1[N],
LYS61CE342[O], 1[C],
LYS61NZ141[O],
LYS61CD242[O],
LYS61CG341[N], 2[O],
PHE73CD2444[O],
PHE73CE2942[P], 7[O],
ASN78OD11443[P], 9[O], 2[C],
ASN78ND22043[N], 3[C], 11[O], 3[P],
ASN78CG1243[P], 8[O], 1[C],
ARG81NE41415[O], 21[C], 2[N], 3[P],
ARG81CZ5343[P], 17[O], 26[C], 7[N],
ARG81CG544[O], 1[N],
ARG81CD2443[P], 2[N], 7[C], 12[O],
TYR124CE126415[C], 4[N], 7[O],
TYR124CD21343[O], 9[C], 1[N],
TYR124CD11744[O], 12[C], 1[N],
TYR124CZ2644[N], 15[C], 7[O],
TYR124CG1147[C], 1[N], 3[O],
TYR124CE21742[N], 12[C], 3[O],
ARG126CZ1743[N], 11[C], 3[O],
ARG126CG141[N],
ARG126CD741[N], 4[C], 2[O],
ARG126NE1543[N], 10[C], 2[O],
PRO127CD241[N], 1[O],
TYR156CZ1343[O], 10[C],
TYR156CE11242[O], 1[N], 9[C],
TYR156CD2745[C], 2[O],
TYR156CG846[C], 2[O],
TYR156CE21143[O], 8[C],
TYR156CD11142[O], 9[C],
ARG174CZ2143[O], 15[C], 3[N],
ARG174CG343[C],
ARG174NE1643[O], 10[C], 3[N],
ARG174CD1347[C], 3[N], 3[O],
LYS184NZ64418[O], 7[N], 36[C], 3[P],
LYS184CE64418[O], 36[C], 7[N], 3[P],
LYS184CD5843[P], 7[N], 33[C], 15[O],
LYS184CG5342[P], 13[O], 31[C], 7[N],
ASN188ND2946[C], 3[O],
ASN188CG343[C],
TYR189CZ4044[O], 29[C], 7[N],
TYR189CE24145[O], 30[C], 6[N],
TYR189CG2044[O], 1[N], 15[C],
TYR189CE13847[N], 27[C], 4[O],
TYR189CD22844[O], 3[N], 21[C],
TYR189CD129420[C], 5[N], 4[O],
SER192OG343[C],
ASP206OD1242[C],
TYR209CG242[C],
TYR209CZ242[C],
TYR209CD1742[N], 5[C],
TYR209CE1641[N], 5[C],
GLU220CG26420[C], 3[N], 3[O],
GLU220CD3346[O], 3[N], 24[C],
GLU220OE227421[C], 3[N], 3[O],
GLU220OE137425[C], 5[N], 7[O],
VAL221CG22943[N], 23[C], 3[O],
VAL221CG1543[N], 2[C],
SER223OG4847[N], 35[C], 6[O],
ASN225CG42412[O], 23[C], 4[N], 3[P],
ASN225OD145414[O], 5[N], 23[C], 3[P],
ASN225ND24143[N], 24[C], 11[O], 3[P],
ILE243CD1342[N], 1[C],
ILE243CG2542[C], 3[N],
ILE243CG1543[N], 2[C],
LEU244CD254427[C], 7[N], 17[O], 3[P],
LEU244CD14643[P], 10[O], 6[N], 27[C],
LEU244CG53429[C], 6[N], 15[O], 3[P],
PRO245CD1746[O], 3[N], 8[C],
PRO245CG444[O],
SER246OG50417[O], 25[C], 5[N], 3[P],
ILE247CD119412[O], 2[N], 2[C], 3[P],
ILE247CG12243[P], 12[O], 1[N], 6[C],
ILE247CG21543[P], 12[O],
THR248CG218412[O], 3[C], 3[P],
THR248OG13842[N], 18[C], 15[O], 3[P],
LYS249NZ141[C],
LYS249CG1246[O], 6[C],
LYS249CE242[O],
LYS249CD844[C], 4[O],
TYR250CD1544[O], 1[P],
TYR250CE1242[O],
SER251OG545[O],
LEU252CD1343[O],
CYS283SG2343[P], 9[C], 11[O],
THR285CG237416[O], 15[C], 3[N], 3[P],
THR285OG14343[P], 20[C], 4[N], 16[O],
Total = 106



Download csv file of statistical distribution of contacts