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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: GNP_A_3(1PUJ) / Model_99(1PUJ/A) = [7.4] Download1272.8621.14MKKKKTSKAGEYSGMKGMERTMTIQWFPGHMAKARREVSEKMKYVDIVFELVDARLPLSSRNPMLDQIIQQKPRLVLLNKADLADPQQTKLWQEYFRKQGHLALAITAQESKGIKGLVPAAKEALKEKRARDAARGIKPRAIRAMVLGIPNVGKSTLMNRLVGKKIAQTGNKPGVTKGQQWLRLGNELELLDTPGILWPKFEDEEIGKKLALTGAIKDQLVHLDDLAIYGLDFFARYYSGRISDRYGLSIEQEEKLAPELLMDITAKRGYKEDYDRGSELVVHDIRQGKLGRYTLDRCEEMEQKSDD
Complex: DGI_A_2(3H2Y) / Model_105(3H2Y/A) = [7.3] Download794.0717.56MKKKKTSKAGEYSGMKGMERTMTIQWFPGHMAKARREVSEKMKYVDIVFELVDARLPLSSRNPMLDQIIQQKPRLVLLNKADLADPQQTKLWQEYFRKQGHLALAITAQESKGIKGLVPAAKEALKEKRARDAARGIKPRAIRAMVLGIPNVGKSTLMNRLVGKKIAQTGNKPGVTKGQQWLRLGNELELLDTPGILWPKFEDEEIGKKLALTGAIKDQLVHLDDLAIYGLDFFARYYSGRISDRYGLSIEQEEKLAPELLMDITAKRGYKEDYDRGSELVVHDIRQGKLGRYTLDRCEEMEQKSDD
Consensus
[pKd Mean = 7.35]		-1033
(s=239)		19
(s=1)		MKKKKTSKAGEYSGMKGMERTMTIQWFPGHMAKARREVSEKMKYVDIVFELVDARLPLSSRNPMLDQIIQQKPRLVLLNKADLADPQQTKLWQEYFRKQGHLALAITAQESKGIKGLVPAAKEALKEKRARDAARGIKPRAIRAMVLGIPNVGKSTLMNRLVGKKIAQTGNKPGVTKGQQWLRLGNELELLDTPGILWPKFEDEEIGKKLALTGAIKDQLVHLDDLAIYGLDFFARYYSGRISDRYGLSIEQEEKLAPELLMDITAKRGYKEDYDRGSELVVHDIRQGKLGRYTLDRCEEMEQKSDD



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]
LEU51CD1421[N], 3[O],
LEU51CG622[N], 1[P], 3[O],
LEU51CD221211[O], 4[P], 2[N], 4[C],
ASP53OD1522[N], 3[C],
ASP53OD2521[O], 2[C], 2[N],
ASP53CG121[O],
ARG55NE221[C], 1[N],
ARG55CZ521[C], 3[N], 1[O],
ARG55CD221[N], 1[C],
ASN79CG3129[O], 10[N], 12[C],
ASN79ND235216[C], 10[N], 7[O], 2[P],
ASN79OD13722[P], 9[O], 16[C], 10[N],
LYS80CD41220[C], 10[N], 11[O],
LYS80CE50210[N], 20[C], 4[P], 16[O],
LYS80NZ52217[O], 4[P], 20[C], 11[N],
LYS80CG37210[N], 20[C], 7[O],
ASP82OD124212[C], 10[N], 2[O],
ASP82OD224210[N], 12[C], 2[O],
ASP82CG21210[N], 9[C], 2[O],
LEU83CD12624[O], 9[N], 13[C],
LEU83CD21722[O], 8[C], 7[N],
LEU83CG2123[O], 9[C], 9[N],
ILE106CG2121[O],
ILE106CD1822[N], 4[C], 2[O],
ILE106CG1922[O], 3[N], 4[C],
THR107CG222210[N], 10[C], 2[O],
THR107OG11822[O], 8[C], 8[N],
GLN109CG3628[O], 18[C], 10[N],
GLN109OE142211[O], 1[P], 20[C], 10[N],
GLN109NE239210[N], 18[C], 10[O], 1[P],
GLN109CD40210[O], 1[P], 19[C], 10[N],
GLU110CG1326[C], 5[N], 2[O],
GLU110CD921[O], 5[N], 3[C],
GLU110OE2921[O], 4[C], 4[N],
GLU110OE1121[N],
ILE114CG1121[O],
ILE114CD1121[O],
VAL146CG1322[O], 1[P],
ILE149CG1222[O],
ILE149CG2222[O],
PRO150CG1127[O], 3[P], 1[N],
PRO150CD1127[O], 3[P], 1[N],
ASN151ND24025[P], 19[O], 13[C], 3[N],
ASN151OD14425[N], 14[C], 20[O], 5[P],
ASN151CG42213[C], 3[N], 5[P], 21[O],
VAL152CG21623[C], 1[N], 3[P], 9[O],
VAL152CG120212[O], 4[P], 2[N], 2[C],
LYS154CE1724[P], 12[O], 1[N],
LYS154NZ2024[P], 14[O], 1[N], 1[C],
LYS154CG20214[O], 5[P], 1[N],
LYS154CD16211[O], 4[P], 1[N],
SER155OG2422[C], 1[N], 16[O], 5[P],
THR156CG245220[C], 8[N], 15[O], 2[P],
THR156OG153220[O], 4[P], 20[C], 9[N],
LEU157CG121[N],
LEU157CD1221[O], 1[N],
MET158SD121[O],
MET158CG222[O],
MET158CE121[O],
ASN159ND2625[O], 1[P],
ASN159CG222[O],
ASN159OD1222[O],
ARG160CG221[O], 1[N],
ARG160NE121[O],
ASP192OD11021[N], 2[P], 7[O],
ASP192CG725[O], 2[P],
ASP192OD2926[O], 2[P], 1[N],
THR193OG1121[O],
PRO194CG322[O], 1[P],
PRO194CD321[P], 2[O],
ILE196CG1121[O],
GLN287OE1121[O],
GLN287NE2121[O],
Total = 73



Download csv file of statistical distribution of contacts