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 :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: PYR_B_10(1O5Q) / Model_23(1O5Q/B) = [4.2] Download242.5211.80MAKQSAGQLFRDAVAQEKPLQVVGTINANHALLAKRAGYKAIYLSGGGVAAGSLGLPDLGISNLDDVLTDVRRITDVCDLPLLVDADTGFGASAFNIARTTKALIKFGAAAMHIEDQVGAKRCGHRPNKAIVTQEEMVDRIKAAVDARGDDSFVIMARTDALAVEGLQAAIDRAGAYIEAGADMLFPEAITELDMYKQFAQKTGVPILANITEFGSTPLFTTEELASADVSLALYPLSAFRAMNKAAETVYETLRKEGTQKNVVDIMQTRKELYERINYYAFEDYLDNAFAKKK
Complex: SIN_D_15(1XG3) / Model_28(1XG3/D) = [3.8] Download446.72-1.86MAKQSAGQLFRDAVAQEKPLQVVGTINANHALLAKRAGYKAIYLSGGGVAAGSLGLPDLGISNLDDVLTDVRRITDVCDLPLLVDADTGFGASAFNIARTTKALIKFGAAAMHIEDQVGAKRCGHRPNKAIVTQEEMVDRIKAAVDARGDDSFVIMARTDALAVEGLQAAIDRAGAYIEAGADMLFPEAITELDMYKQFAQKTGVPILANITEFGSTPLFTTEELASADVSLALYPLSAFRAMNKAAETVYETLRKEGTQKNVVDIMQTRKELYERINYYAFEDYLDNAFAKKK
Complex: ICT_D_10(1XG4) / Model_25(1XG4/D) = [3.7] Download386.730.61MAKQSAGQLFRDAVAQEKPLQVVGTINANHALLAKRAGYKAIYLSGGGVAAGSLGLPDLGISNLDDVLTDVRRITDVCDLPLLVDADTGFGASAFNIARTTKALIKFGAAAMHIEDQVGAKRCGHRPNKAIVTQEEMVDRIKAAVDARGDDSFVIMARTDALAVEGLQAAIDRAGAYIEAGADMLFPEAITELDMYKQFAQKTGVPILANITEFGSTPLFTTEELASADVSLALYPLSAFRAMNKAAETVYETLRKEGTQKNVVDIMQTRKELYERINYYAFEDYLDNAFAKKK
Consensus
[pKd Mean = 3.90]
-358
(s=85)
3
(s=5)
MAKQSAGQLFRDAVAQEKPLQVVGTINANHALLAKRAGYKAIYLSGGGVAAGSLGLPDLGISNLDDVLTDVRRITDVCDLPLLVDADTGFGASAFNIARTTKALIKFGAAAMHIEDQVGAKRCGHRPNKAIVTQEEMVDRIKAAVDARGDDSFVIMARTDALAVEGLQAAIDRAGAYIEAGADMLFPEAITELDMYKQFAQKTGVPILANITEFGSTPLFTTEELASADVSLALYPLSAFRAMNKAAETVYETLRKEGTQKNVVDIMQTRKELYERINYYAFEDYLDNAFAKKK



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]
TYR43CE1533[C], 2[O],
TYR43CE21135[C], 6[O],
TYR43CD2634[C], 2[O],
TYR43CZ1135[C], 6[O],
SER45OG1536[O], 9[C],
SER45N634[O], 2[C],
SER45O632[C], 4[O],
SER45CA1035[C], 5[O],
SER45C833[C], 5[O],
SER45CB935[C], 4[O],
GLY46O432[C], 2[O],
GLY46N1036[O], 4[C],
GLY46CA835[O], 3[C],
GLY46C835[O], 3[C],
GLY47O232[O],
GLY47N1236[O], 6[C],
GLY47CA1336[O], 7[C],
GLY47C634[O], 2[C],
GLY48N634[O], 2[C],
GLY48CA434[O],
ASP58OD1232[O],
ASP58CG934[C], 5[O],
ASP58OD222312[C], 10[O],
ASP58CB131[O],
ASP85CA131[O],
ASP85CB933[C], 6[O],
ASP85CG1135[C], 6[O],
ASP85OD1632[C], 4[O],
ASP85OD21436[C], 8[O],
HIS113CE1432[O], 2[C],
HIS113CD2331[O], 2[C],
HIS113ND1131[O],
HIS113NE2533[C], 2[O],
GLU115OE1232[O],
GLU115OE2131[O],
GLN117NE2131[O],
LYS121CE232[O],
LYS121NZ434[O],
ARG122O432[C], 2[O],
ARG122C332[O], 1[C],
CYS123N633[O], 3[C],
CYS123CA1537[O], 8[C],
CYS123CB1638[C], 8[O],
CYS123O533[O], 2[C],
CYS123C935[O], 4[C],
CYS123SG19310[C], 9[O],
GLY124O232[O],
GLY124CA734[O], 3[C],
GLY124N1236[O], 6[C],
GLY124C634[O], 2[C],
HIS125NE21437[C], 7[O],
HIS125CG1237[O], 5[C],
HIS125CD21638[C], 8[O],
HIS125N833[C], 5[O],
HIS125CA531[C], 4[O],
HIS125CE1232[O],
HIS125CB1137[O], 4[C],
HIS125ND1232[O],
ARG158CD432[O], 2[C],
ARG158NE1036[O], 4[C],
ARG158CZ1436[O], 8[C],
ASP160OD1232[O],
PHE186CE2231[C], 1[O],
PHE186CE1332[C], 1[O],
PHE186CZ834[C], 4[O],
PHE186CD1131[C],
GLU188OE11436[O], 8[C],
GLU188OE2732[C], 5[O],
GLU188CB131[O],
GLU188CG634[O], 2[C],
GLU188CD833[C], 5[O],
ASN210ND221312[C], 9[O],
ASN210CB332[O], 1[C],
ASN210CG1133[O], 8[C],
ASN210OD11037[C], 3[O],
THR212C232[O],
THR212CB1336[O], 7[C],
THR212CA634[C], 2[O],
THR212OG11436[O], 8[C],
THR212CG21436[O], 8[C],
THR212O131[O],
GLU213C232[O],
GLU213OE1131[O],
GLU213O432[C], 2[O],
GLU213N232[O],
LEU234CD2232[C],
LEU234CG131[C],
PRO236O331[C], 2[O],
PRO236CD533[C], 2[O],
PRO236N232[O],
PRO236C332[O], 1[C],
PRO236CB18311[C], 7[O],
PRO236CG1937[O], 12[C],
PRO236CA732[O], 5[C],
LEU237N332[O], 1[C],
LEU237CG1638[O], 8[C],
LEU237CD11738[O], 9[C],
LEU237CB834[O], 4[C],
LEU237CA131[O],
LEU237CD2632[C], 4[O],
ARG241CZ533[O], 2[C],
ARG241NE232[O],
Total = 102



Download csv file of statistical distribution of contacts