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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: CYS_E_5(1ECX) / Model_1(1ECX/A) = [3.9] Download631.7420.73MIYLDNAATTPMSAVAISAMTKVMQETHGNPSSIHGHGRQAGKLLREARQELAQLLRTKPQHIFFTSGGTEANNTTIIGYCLRHQEQGKHIITTAIEHHAVLETIDYLVQHFGFEATIIQPENQEITAQQIQKALRDDTILVSTMFANNETGNLLPIAEIGQILKQHPAAYHVDAVQAIGKIPIHSEELGIDFLTASAHKFHGPKGIGFLYASSMDFDSYLHGGDQEQKKRAGTENLPAIVGMVAALKENLEKQEEHFQHVQNLETAFLAELEGIQYYLNRGKHHLPYVLNIGFPGQKNDLLLLRLDLAGISISTGSACTAGVVQSSHVLEAMYGANSERLKESLRISLSPQNTVEDLQTLAKTLKEIIGG
Complex: PLP_C_3(1ECX) / Model_1(1ECX/A) = [3.7] Download739.6513.00MIYLDNAATTPMSAVAISAMTKVMQETHGNPSSIHGHGRQAGKLLREARQELAQLLRTKPQHIFFTSGGTEANNTTIIGYCLRHQEQGKHIITTAIEHHAVLETIDYLVQHFGFEATIIQPENQEITAQQIQKALRDDTILVSTMFANNETGNLLPIAEIGQILKQHPAAYHVDAVQAIGKIPIHSEELGIDFLTASAHKFHGPKGIGFLYASSMDFDSYLHGGDQEQKKRAGTENLPAIVGMVAALKENLEKQEEHFQHVQNLETAFLAELEGIQYYLNRGKHHLPYVLNIGFPGQKNDLLLLRLDLAGISISTGSACTAGVVQSSHVLEAMYGANSERLKESLRISLSPQNTVEDLQTLAKTLKEIIGG
Consensus
[pKd Mean = 3.80]		-685
(s=53)		16
(s=3)		MIYLDNAATTPMSAVAISAMTKVMQETHGNPSSIHGHGRQAGKLLREARQELAQLLRTKPQHIFFTSGGTEANNTTIIGYCLRHQEQGKHIITTAIEHHAVLETIDYLVQHFGFEATIIQPENQEITAQQIQKALRDDTILVSTMFANNETGNLLPIAEIGQILKQHPAAYHVDAVQAIGKIPIHSEELGIDFLTASAHKFHGPKGIGFLYASSMDFDSYLHGGDQEQKKRAGTENLPAIVGMVAALKENLEKQEEHFQHVQNLETAFLAELEGIQYYLNRGKHHLPYVLNIGFPGQKNDLLLLRLDLAGISISTGSACTAGVVQSSHVLEAMYGANSERLKESLRISLSPQNTVEDLQTLAKTLKEIIGG



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]
ASP5OD1321[O], 2[C],
ASP5OD2421[O], 3[C],
ASP5CG322[C], 1[O],
THR9OG1121[O],
THR66OG1121[O],
SER67OG121[O],
THR70CG2821[P], 4[O], 3[C],
THR70OG11421[P], 1[S], 7[C], 4[O], 1[N],
ASN73ND21122[O], 7[C], 1[N], 1[P],
ASN73OD1621[O], 4[C], 1[N],
ASN73CG921[N], 6[C], 2[O],
GLU97CD121[C],
GLU97OE2322[C], 1[N],
HIS98ND12021[P], 1[S], 5[O], 11[C], 2[N],
HIS98NE22121[P], 1[S], 6[O], 11[C], 2[N],
HIS98CE12121[S], 1[P], 2[N], 6[O], 11[C],
HIS98CG2021[P], 1[S], 5[O], 11[C], 2[N],
HIS98CD22121[P], 1[S], 11[C], 6[O], 2[N],
HIS99CD2321[N], 1[C], 1[S],
HIS99NE2121[C],
HIS99CG221[C], 1[S],
VAL101CG2521[N], 4[C],
MET145CG322[C], 1[N],
MET145SD521[N], 3[C], 1[O],
MET145CE922[N], 6[C], 1[O],
ASN148ND2421[N], 2[O], 1[C],
ASN148OD1221[O], 1[C],
ASN148CG221[C], 1[O],
ASN149CG1622[O], 11[C], 2[N], 1[S],
ASN149OD11621[S], 11[C], 2[O], 2[N],
ASN149ND21522[O], 10[C], 2[N], 1[S],
GLU150OE2721[S], 1[N], 2[O], 3[C],
GLU150OE1421[O], 2[C], 1[N],
GLU150CG621[N], 3[C], 2[O],
GLU150CD521[N], 3[C], 1[O],
ASP174OD11222[O], 8[C], 2[N],
ASP174OD21122[O], 8[C], 1[N],
ASP174CG1121[N], 8[C], 2[O],
VAL176CG21521[N], 8[C], 5[O], 1[P],
VAL176CG11722[N], 9[C], 5[O], 1[P],
GLN177OE11122[O], 7[C], 2[N],
GLN177CD1422[N], 10[C], 2[O],
GLN177CG1322[O], 9[C], 2[N],
GLN177NE21723[O], 11[C], 2[N], 1[S],
LYS181NZ121[O],
THR195OG1221[C], 1[N],
THR195CG21023[O], 5[C], 1[N], 1[P],
SER197OG1324[O], 7[C], 1[N], 1[P],
HIS199ND1823[C], 4[O], 1[P],
HIS199CD2921[P], 4[O], 4[C],
HIS199NE21427[C], 5[O], 1[P], 1[S],
HIS199CG724[O], 2[C], 1[P],
HIS199CE11528[C], 5[O], 1[P], 1[S],
LYS200CE2121[S], 1[P], 2[N], 6[O], 11[C],
LYS200CD2121[S], 1[P], 2[N], 11[C], 6[O],
LYS200CG1822[N], 10[C], 5[O], 1[P],
LYS200NZ2126[O], 11[C], 2[N], 1[P], 1[S],
LYS205CD222[O],
LYS205CG121[O],
SER314OG421[O], 3[C],
ARG346CD421[O], 2[C], 1[N],
ARG346NE521[O], 3[C], 1[N],
ARG346CZ721[N], 3[C], 2[O], 1[S],
ARG346CG221[C], 1[O],
SER348OG221[O], 1[C],
Total = 65



Download csv file of statistical distribution of contacts