Binding Site Information :
Doc...
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 :C3_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 C3_S1
Complex: GG9_A_2(2PQB) / Model_17(2PQB/A) = [9.3] Download672.20-7.69MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Complex: RC1_A_2(2PQC) / Model_18(2PQC/A) = [6.9] Download562.67-8.47MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Complex: S3P_A_4(2GG6) / Model_15(2GG6/A) = [4.5] Download572.15-4.83MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Consensus
[pKd Mean = 6.90]
-602
(s=49)
-6
(s=1)
MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ



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]
ASP325OD1333[O],
ASP325CG333[O],
ASP325OD2633[C], 3[O],
LYS326NZ56327[C], 25[O], 2[F], 2[P],
LYS326CE43321[C], 2[F], 18[O], 2[P],
LYS326CG3432[P], 16[O], 16[C],
LYS326CD30311[C], 17[O], 2[P],
SER327OG4732[P], 20[O], 25[C],
VAL328CG2131[O],
HIS330CG1839[C], 1[P], 8[O],
HIS330CD235318[O], 2[P], 15[C],
HIS330NE23532[P], 18[O], 15[C],
HIS330CE11031[C], 8[O], 1[P],
HIS330ND1631[P], 5[O],
ARG331CG933[C], 6[O],
ARG331NE18312[C], 6[O],
ARG331CD1236[C], 6[O],
ARG331CZ2236[O], 16[C],
ASP353CG1532[P], 9[O], 4[C],
ASP353OD22437[C], 1[F], 14[O], 2[P],
ASP353OD11232[P], 9[O], 1[C],
ASN397CG731[P], 1[F], 5[O],
ASN397OD11935[C], 1[F], 11[O], 2[P],
ASN397ND2431[P], 3[O],
SER398OG1736[C], 9[O], 2[P],
THR400OG16632[F], 32[O], 5[P], 27[C],
THR400CG249324[C], 1[P], 23[O], 1[F],
SER401OG431[P], 3[O],
ARG403NE1533[P], 11[O], 1[F],
ARG403CD16312[O], 1[F], 3[P],
ARG403CG1233[P], 9[O],
ARG403CZ2433[C], 2[F], 15[O], 4[P],
LEU404CD125313[O], 12[C],
LEU404CD21337[C], 6[O],
LEU404CG1236[O], 6[C],
SER423OG331[F], 2[O],
LEU424CD2232[O],
LEU424CD1731[C], 1[P], 5[O],
LEU424CG232[O],
ARG427CG432[F], 2[O],
ARG427NE2236[C], 2[F], 12[O], 2[P],
ARG427CD1336[O], 2[F], 1[P], 4[C],
ARG427CZ43313[C], 5[P], 23[O], 2[F],
PRO428CG333[O],
ARG431CD15312[O], 3[P],
ARG431CG836[O], 2[P],
ARG431NE1233[P], 9[O],
ARG431CZ15312[O], 3[P],
ILE432CD1232[O],
ILE432CG2232[O],
ILE432CG1131[O],
LEU469CD1333[O],
MET471CE131[O],
MET471SD1233[P], 9[O],
MET471CG1239[O], 3[P],
SER473OG38318[O], 3[P], 17[C],
GLN475OE16234[P], 2[F], 30[O], 26[C],
GLN475CD66332[O], 2[F], 5[P], 27[C],
GLN475CG6034[P], 29[O], 1[F], 26[C],
GLN475NE269327[C], 35[O], 2[F], 5[P],
VAL476CG1333[O],
VAL476CG21239[O], 3[P],
LYS477CE636[O],
SER478OG1839[C], 9[O],
THR499OG11836[C], 9[O], 3[P],
THR499CG21733[P], 8[O], 6[C],
ARG500CZ59327[C], 1[F], 27[O], 4[P],
ARG500CD46322[C], 3[P], 21[O],
ARG500CG45321[C], 21[O], 3[P],
ARG500NE49323[C], 23[O], 3[P],
HIS502ND1431[C], 3[O],
HIS502CG1236[C], 6[O],
HIS502NE217311[C], 6[O],
HIS502CD21836[O], 12[C],
HIS502CE1633[C], 3[O],
THR503OG1936[O], 3[C],
ASP539OD1232[O],
ASP539OD2232[O],
ASP539CG232[O],
SER541OG2331[P], 10[O], 12[C],
ARG569NE27321[C], 6[O],
ARG569CD1733[O], 14[C],
ARG569CZ29321[C], 8[O],
VAL617CG1232[O],
PRO618CG333[O],
ILE621CG25134[P], 22[O], 2[F], 23[C],
ILE621CD11634[C], 3[P], 9[O],
ILE621CG134312[C], 18[O], 1[F], 3[P],
ASP622CG61327[C], 5[P], 27[O], 2[F],
ASP622OD16232[F], 29[O], 5[P], 26[C],
ASP622OD268327[C], 2[F], 34[O], 5[P],
GLU623CD131[O],
GLU623OE112310[O], 1[P], 1[C],
PRO625CG131[O],
PRO625CD131[O],
GLU645OE124315[O], 1[F], 3[P], 5[C],
GLU645CG1633[P], 13[O],
GLU645OE21233[P], 9[O],
GLU645CD1533[P], 12[O],
LEU646CD2333[O],
VAL648CG21033[P], 1[F], 6[O],
LYS649CD5835[P], 2[F], 29[O], 22[C],
LYS649CG4432[F], 22[O], 5[P], 15[C],
LYS649CE5835[P], 27[O], 2[F], 24[C],
LYS649NZ60326[C], 27[O], 2[F], 5[P],
GLU650OE13532[F], 18[O], 2[P], 13[C],
GLU650CG2537[C], 2[P], 2[F], 14[O],
GLU650OE236315[C], 2[F], 17[O], 2[P],
GLU650CD31316[O], 2[F], 2[P], 11[C],
ARG653NE2532[P], 2[F], 15[O], 6[C],
ARG653CD1535[C], 7[O], 2[F], 1[P],
ARG653CZ3232[P], 2[F], 16[O], 12[C],
ARG653CG532[C], 1[F], 2[O],
ASP700OD2833[C], 3[O], 1[F], 1[P],
ASP700OD11335[C], 6[O], 1[F], 1[P],
ASP700CG831[P], 3[O], 1[F], 3[C],
HIS701CD21037[O], 1[P], 2[C],
HIS701CE12432[F], 14[O], 2[P], 6[C],
HIS701CG931[C], 1[P], 6[O], 1[F],
HIS701NE222313[O], 1[F], 2[P], 6[C],
HIS701ND12036[C], 11[O], 1[F], 2[P],
ARG702CZ3432[P], 2[F], 15[O], 15[C],
ARG702CD2639[C], 2[P], 2[F], 13[O],
ARG702CG1735[C], 1[F], 10[O], 1[P],
ARG702NE35316[O], 2[F], 2[P], 15[C],
THR728OG1931[C], 6[O], 2[P],
THR728CG2131[O],
SER729OG836[O], 1[P], 1[C],
Total = 128



Download csv file of statistical distribution of contacts