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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAI_C_11(3AY6) / Model_24(3AY6/C) = [10.1] Download1381.6218.29MYKELENKVAVVTGGSKGIGTAIAQRFGKEKMNVVVNYNSDKEGAEKAVKAIEEAGGKAVSVQADVSSEEGIQRLLDTALENFGTLDVWVNNAGMENQHPTHELSLEDWERVLKVNLTGVFIGTKAALNYFTENNKKGNIINMSSVHEQIPWPTFAHYAASKGGVKLFTETVAMEYAPKGIRINSIGPGAIRTPINAAKFDDPEQKELLESMIPLGRVGEPKEIAATAAWLASDESSYVTGITLFADGGMTLYPSFQGGKG
Complex: NAD_L_12(1GEE) / Model_27(1GEE/F) = [10.1] Download1348.4019.74MYKELENKVAVVTGGSKGIGTAIAQRFGKEKMNVVVNYNSDKEGAEKAVKAIEEAGGKAVSVQADVSSEEGIQRLLDTALENFGTLDVWVNNAGMENQHPTHELSLEDWERVLKVNLTGVFIGTKAALNYFTENNKKGNIINMSSVHEQIPWPTFAHYAASKGGVKLFTETVAMEYAPKGIRINSIGPGAIRTPINAAKFDDPEQKELLESMIPLGRVGEPKEIAATAAWLASDESSYVTGITLFADGGMTLYPSFQGGKG
Complex: BGC_C_12(3AY6) / Model_24(3AY6/C) = [3.2] Download430.7029.57MYKELENKVAVVTGGSKGIGTAIAQRFGKEKMNVVVNYNSDKEGAEKAVKAIEEAGGKAVSVQADVSSEEGIQRLLDTALENFGTLDVWVNNAGMENQHPTHELSLEDWERVLKVNLTGVFIGTKAALNYFTENNKKGNIINMSSVHEQIPWPTFAHYAASKGGVKLFTETVAMEYAPKGIRINSIGPGAIRTPINAAKFDDPEQKELLESMIPLGRVGEPKEIAATAAWLASDESSYVTGITLFADGGMTLYPSFQGGKG
Consensus
[pKd Mean = 7.80]		-1053
(s=440)		22
(s=5)		MYKELENKVAVVTGGSKGIGTAIAQRFGKEKMNVVVNYNSDKEGAEKAVKAIEEAGGKAVSVQADVSSEEGIQRLLDTALENFGTLDVWVNNAGMENQHPTHELSLEDWERVLKVNLTGVFIGTKAALNYFTENNKKGNIINMSSVHEQIPWPTFAHYAASKGGVKLFTETVAMEYAPKGIRINSIGPGAIRTPINAAKFDDPEQKELLESMIPLGRVGEPKEIAATAAWLASDESSYVTGITLFADGGMTLYPSFQGGKG



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]
THR13CG2834[C], 4[N],
THR13OG12436[N], 4[O], 14[C],
SER16OG2433[N], 1[P], 10[C], 10[O],
LYS17CD30316[O], 3[P], 10[C], 1[N],
LYS17CE2431[N], 12[O], 9[C], 2[P],
LYS17NZ2231[N], 11[O], 2[P], 8[C],
LYS17CG29316[O], 10[C], 3[P],
ILE19CG24034[N], 14[O], 2[P], 20[C],
ILE19CG15234[N], 24[C], 4[P], 20[O],
ILE19CD15634[P], 26[C], 22[O], 4[N],
THR21OG11133[C], 8[O],
ILE23CD1734[C], 3[O],
ASN37ND21639[C], 7[N],
ASN37CG1936[N], 10[C], 3[O],
ASN37OD134310[N], 6[O], 18[C],
TYR38CG432[O], 1[C], 1[N],
TYR38CD1131[O],
ASN39ND229315[C], 4[O], 10[N],
ASN39OD12934[O], 15[C], 10[N],
ASN39CG32310[N], 17[C], 5[O],
SER40OG332[O], 1[C],
GLN63NE2533[N], 2[C],
GLN63CD231[N], 1[C],
ASP65OD120310[N], 10[C],
ASP65CG20310[N], 10[C],
ASP65OD21839[C], 9[N],
VAL66CG124312[C], 2[O], 10[N],
VAL66CG225310[N], 2[O], 13[C],
SER67OG1236[N], 6[C],
SER68OG232[N],
ILE72CD1934[C], 5[N],
ILE72CG1331[C], 2[N],
LEU75CD2232[C],
ASN92ND25334[P], 22[C], 23[O], 4[N],
ASN92OD157323[O], 4[P], 25[C], 5[N],
ASN92CG4932[N], 22[O], 21[C], 4[P],
MET95SD1436[N], 8[C],
MET95CG2236[N], 12[C], 4[O],
MET95CE733[N], 4[C],
GLU96CG2231[N], 10[O], 11[C],
GLU96OE139319[C], 16[O], 4[N],
GLU96CD4734[N], 19[O], 23[C], 1[P],
GLU96OE25634[N], 22[O], 27[C], 3[P],
VAL115CG13434[O], 20[C], 10[N],
VAL115CG223310[N], 12[C], 1[O],
ASN116CG1632[N], 4[O], 10[C],
ASN116ND21436[O], 8[C],
ASN116OD12936[N], 6[O], 17[C],
VAL120CG2232[O],
MET143CE2432[N], 15[C], 7[O],
MET143CG39322[C], 2[P], 12[O], 3[N],
MET143SD3532[N], 11[O], 20[C], 2[P],
SER144OG832[O], 6[C],
SER145OG38313[O], 23[C], 2[N],
VAL146CG11239[C], 3[O],
VAL146CG221314[C], 7[O],
HIS147ND11531[N], 4[O], 10[C],
HIS147CE11536[O], 9[C],
HIS147NE21637[O], 9[C],
HIS147CG18312[C], 6[O],
HIS147CD22031[N], 11[C], 8[O],
ILE150CD1432[C], 2[O],
ILE150CG2231[O], 1[C],
ILE150CG1231[O], 1[C],
TRP152CZ325315[C], 9[O], 1[N],
TRP152CD21236[C], 6[O],
TRP152CD1933[O], 6[C],
TRP152CE31336[O], 7[C],
TRP152CZ21438[C], 6[O],
TRP152CE21236[O], 6[C],
TRP152CG1135[O], 6[C],
TRP152NE11136[C], 5[O],
PHE155CE1633[C], 3[O],
PHE155CE2533[C], 2[O],
PHE155CD1533[C], 2[O],
PHE155CZ633[C], 3[O],
PHE155CD2533[C], 2[O],
PHE155CG433[C], 1[O],
TYR158CD12632[N], 8[O], 16[C],
TYR158CZ46316[O], 27[C], 3[N],
TYR158CD22732[N], 8[O], 17[C],
TYR158CE140312[O], 26[C], 2[N],
TYR158CG2131[N], 12[C], 8[O],
TYR158CE23832[N], 23[C], 13[O],
SER161OG434[O],
LYS162CD2432[N], 8[O], 14[C],
LYS162CG2132[N], 12[C], 7[O],
LYS162NZ34322[C], 10[O], 2[N],
LYS162CE3432[N], 10[O], 22[C],
ILE186CG2333[C],
PRO188CG4434[N], 25[C], 15[O],
PRO188CD3934[N], 23[C], 12[O],
ILE191CG138312[O], 20[C], 2[P], 4[N],
ILE191CD12034[N], 3[O], 13[C],
ILE191CG22634[N], 9[O], 2[P], 11[C],
THR193CG242316[C], 4[P], 18[O], 4[N],
THR193OG15534[P], 26[C], 21[O], 4[N],
PRO194CG2731[N], 4[P], 6[C], 16[O],
PRO194CD28316[O], 6[C], 4[P], 2[N],
ILE195CD16033[N], 25[O], 28[C], 4[P],
ILE195CG26334[N], 26[O], 4[P], 29[C],
ILE195CG16034[N], 24[O], 4[P], 28[C],
ASN196CG3233[N], 15[C], 2[P], 12[O],
ASN196OD13233[N], 12[O], 2[P], 15[C],
ASN196ND24032[P], 18[C], 16[O], 4[N],
LYS199CD835[C], 3[O],
LYS199NZ1638[C], 7[O], 1[N],
LYS199CG432[C], 2[O],
LYS199CE1336[O], 7[C],
PHE200CE2834[O], 4[C],
PHE200CD2232[O],
PHE200CG131[O],
PHE200CZ1335[O], 6[C], 2[N],
PHE200CE11134[O], 5[C], 2[N],
PHE200CD1732[N], 4[O], 1[C],
LEU209CD1834[C], 4[O],
LEU209CD2834[C], 4[O],
LEU209CG734[C], 3[O],
MET212SD231[C], 1[O],
MET212CE231[C], 1[O],
MET212CG131[O],
ILE213CD1231[C], 1[O],
ILE213CG1331[C], 2[O],
VAL218CG2131[O],
VAL218CG1732[N], 3[O], 2[C],
PRO221CG732[N], 1[P], 4[O],
ILE224CD12332[N], 5[O], 1[P], 15[C],
ILE224CG214310[C], 2[O], 2[N],
ILE224CG120312[C], 4[O], 4[N],
MET250SD1335[O], 8[C],
MET250CG532[C], 3[O],
MET250CE935[C], 4[O],
Total = 132



Download csv file of statistical distribution of contacts