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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: PYR_A_4(2XZ9) / Model_38(2XZ9/A) = [3.9] Download160.88-5.82MVEMLKGIAASDGVAVAKAYLLVQPDLTFSKATVEDTAAEEARLDAALAKSTEELQQIREKAAQSLGEAEAQVFDAHLMVLSDPEMVGQIKQNIKDNSVNAESALKEVTDMYIGMFEAMEDNAYMQERAADIRDVAKRILAHLLGVTLPNPSMINEEVVVVAHDLTPSDTAQLDRNFVKAFVTDIGGRTSHSAIMARSLEIPAIVGTKEITAKVKEGDILAVNGIEGDVIIDPTDEQKAEFEKAGADYAAQKAEWEKLKNAETVTADGKHFELAANIGTPKDLVGVHNNGGEAVGLYRTEFLYMDSPDFPTEDDQYEAYKAVLEGMEGKPVVVRTMDIGGDKELPYLQLPHEMNPFLGYRALRISLSEQGDEMFRTQMRALLRASVHGNLRIMFPMVATLKEFRAAKAIFEEEKQKLISEGKEVSDTIQVGIMIEIPAAAVLADKFAKEVDFFSVGTNDLIQYTMAADRMNERVSYLYQPYNPSILRLIKNVIDAAHAEGKWAGMCGEMAGDQTAVPLLVGMGLDEFSMSATSILKTRSLMKRLDTAKMAELADRALKECDMMEEVVELVHEYVK
Complex: PEP_A_2(2XZ7) / Model_7(2XZ7/A) = [3.5] Download347.99-15.07MVEMLKGIAASDGVAVAKAYLLVQPDLTFSKATVEDTAAEEARLDAALAKSTEELQQIREKAAQSLGEAEAQVFDAHLMVLSDPEMVGQIKQNIKDNSVNAESALKEVTDMYIGMFEAMEDNAYMQERAADIRDVAKRILAHLLGVTLPNPSMINEEVVVVAHDLTPSDTAQLDRNFVKAFVTDIGGRTSHSAIMARSLEIPAIVGTKEITAKVKEGDILAVNGIEGDVIIDPTDEQKAEFEKAGADYAAQKAEWEKLKNAETVTADGKHFELAANIGTPKDLVGVHNNGGEAVGLYRTEFLYMDSPDFPTEDDQYEAYKAVLEGMEGKPVVVRTMDIGGDKELPYLQLPHEMNPFLGYRALRISLSEQGDEMFRTQMRALLRASVHGNLRIMFPMVATLKEFRAAKAIFEEEKQKLISEGKEVSDTIQVGIMIEIPAAAVLADKFAKEVDFFSVGTNDLIQYTMAADRMNERVSYLYQPYNPSILRLIKNVIDAAHAEGKWAGMCGEMAGDQTAVPLLVGMGLDEFSMSATSILKTRSLMKRLDTAKMAELADRALKECDMMEEVVELVHEYVK
Consensus
[pKd Mean = 3.70]		-254
(s=93)		-10
(s=4)		MVEMLKGIAASDGVAVAKAYLLVQPDLTFSKATVEDTAAEEARLDAALAKSTEELQQIREKAAQSLGEAEAQVFDAHLMVLSDPEMVGQIKQNIKDNSVNAESALKEVTDMYIGMFEAMEDNAYMQERAADIRDVAKRILAHLLGVTLPNPSMINEEVVVVAHDLTPSDTAQLDRNFVKAFVTDIGGRTSHSAIMARSLEIPAIVGTKEITAKVKEGDILAVNGIEGDVIIDPTDEQKAEFEKAGADYAAQKAEWEKLKNAETVTADGKHFELAANIGTPKDLVGVHNNGGEAVGLYRTEFLYMDSPDFPTEDDQYEAYKAVLEGMEGKPVVVRTMDIGGDKELPYLQLPHEMNPFLGYRALRISLSEQGDEMFRTQMRALLRASVHGNLRIMFPMVATLKEFRAAKAIFEEEKQKLISEGKEVSDTIQVGIMIEIPAAAVLADKFAKEVDFFSVGTNDLIQYTMAADRMNERVSYLYQPYNPSILRLIKNVIDAAHAEGKWAGMCGEMAGDQTAVPLLVGMGLDEFSMSATSILKTRSLMKRLDTAKMAELADRALKECDMMEEVVELVHEYVK



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]
ASN276CG521[O], 4[C],
ASN276ND21326[O], 1[P], 6[C],
ASN276OD1424[C],
LEU296CD11225[O], 6[C], 1[P],
LEU296CD21629[O], 1[P], 6[C],
LEU296CG1326[O], 6[C], 1[P],
ARG298CG1025[O], 4[C], 1[P],
ARG298CD1125[C], 1[P], 5[O],
ARG298NE1526[C], 1[P], 8[O],
ARG298CZ1427[O], 1[P], 6[C],
GLU300CD321[P], 2[O],
GLU300OE2222[O],
GLU300OE1524[O], 1[P],
GLU300CG121[O],
ARG334CG821[P], 4[C], 3[O],
ARG334CZ1629[O], 6[C], 1[P],
ARG334NE1427[O], 1[P], 6[C],
ARG334CD1427[O], 1[P], 6[C],
ASP337OD1721[C], 1[P], 5[O],
ASP337OD21521[P], 6[C], 8[O],
ASP337CG1227[O], 1[P], 4[C],
PHE356CZ221[C], 1[O],
PHE356CE2121[O],
PHE356CE1121[O],
MET393CE624[C], 2[O],
MET396CG121[O],
MET396SD222[O],
MET433SD1621[P], 6[C], 9[O],
MET433CE1626[C], 1[P], 9[O],
MET433CG1528[O], 6[C], 1[P],
GLU435OE21626[C], 1[P], 9[O],
GLU435CG1426[C], 1[P], 7[O],
GLU435OE11626[C], 1[P], 9[O],
GLU435CD1629[O], 1[P], 6[C],
SER454OG524[C], 1[O],
VAL455CG1523[O], 2[C],
THR457OG11024[O], 6[C],
THR457CG2624[O], 2[C],
ASN458ND21629[O], 6[C], 1[P],
ASN458CG1626[C], 1[P], 9[O],
ASN458OD11626[C], 1[P], 9[O],
ASP459OD21621[P], 6[C], 9[O],
ASP459OD11629[O], 6[C], 1[P],
ASP459CG1629[O], 1[P], 6[C],
LEU460CG222[O],
ILE461CG1222[O],
ILE461CD1222[O],
GLN462NE2624[O], 2[C],
GLN462CD222[O],
GLN462CG121[O],
TYR463CZ121[O],
TYR463CD2222[O],
TYR463CE2222[O],
ARG469CD821[P], 2[C], 5[O],
ARG469CG323[O],
ARG469CZ1324[C], 1[P], 8[O],
ARG469NE1026[O], 1[P], 3[C],
MET470CE321[P], 2[O],
MET505SD222[O],
MET505CG422[C], 2[O],
CYS506SG1528[O], 6[C], 1[P],
GLU508CG1126[C], 1[P], 4[O],
GLU508OE21024[O], 1[P], 5[C],
GLU508CD823[O], 5[C],
GLU508OE1121[O],
Total = 65



Download csv file of statistical distribution of contacts