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 :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: ACP_A_4(5X40) / Model_10(5X40/A) = [6.0] Download615.424.00MIFSERMGEMTRLRAADIAAGYENKKIIENMSVTIPEGKITSLIGPNGSGKSTLLKSFTRILPVKSGKIIVNNSDISTYSSKELAKKIALLAQTSEHPTGMTVEEVVSYGRYPYQKLFSGMDTQDHEAIEWALDATGLAGFRMRDIATLSGGQTQRVWIAMALAQETDILILDEPTTFLDPAHQLEILQLLTEINQMKQTTILMSIHDINHASRFSDYLLAMKNGKLITEGTPEEVITKECMKKIFEIDATIVTLPRTNKPVFLTYDLLPKEQEDQL
Complex: ADP_C_12(1G9X) / Model_33(1G9X/C) = [5.4] Download1244.65-1.12MIFSERMGEMTRLRAADIAAGYENKKIIENMSVTIPEGKITSLIGPNGSGKSTLLKSFTRILPVKSGKIIVNNSDISTYSSKELAKKIALLAQTSEHPTGMTVEEVVSYGRYPYQKLFSGMDTQDHEAIEWALDATGLAGFRMRDIATLSGGQTQRVWIAMALAQETDILILDEPTTFLDPAHQLEILQLLTEINQMKQTTILMSIHDINHASRFSDYLLAMKNGKLITEGTPEEVITKECMKKIFEIDATIVTLPRTNKPVFLTYDLLPKEQEDQL
Consensus
[pKd Mean = 5.70]		-930
(s=314)		1
(s=2)		MIFSERMGEMTRLRAADIAAGYENKKIIENMSVTIPEGKITSLIGPNGSGKSTLLKSFTRILPVKSGKIIVNNSDISTYSSKELAKKIALLAQTSEHPTGMTVEEVVSYGRYPYQKLFSGMDTQDHEAIEWALDATGLAGFRMRDIATLSGGQTQRVWIAMALAQETDILILDEPTTFLDPAHQLEILQLLTEINQMKQTTILMSIHDINHASRFSDYLLAMKNGKLITEGTPEEVITKECMKKIFEIDATIVTLPRTNKPVFLTYDLLPKEQEDQL



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]
TYR22CZ1924[O], 9[C], 1[P], 5[N],
TYR22CE12024[O], 10[C], 1[P], 5[N],
TYR22CE21821[P], 8[C], 4[O], 5[N],
TYR22CD21628[C], 3[O], 5[N],
TYR22CD12221[P], 10[C], 6[O], 5[N],
TYR22CG2025[N], 10[C], 5[O],
GLU23OE2723[N], 4[C],
GLU23CD623[N], 3[C],
GLU23CG623[C], 3[N],
GLU23OE1523[C], 2[N],
LYS25NZ1223[N], 6[C], 3[O],
LYS25CG823[C], 2[O], 3[N],
LYS25CE1023[N], 5[C], 2[O],
LYS25CD1423[N], 3[O], 8[C],
ILE27CG24426[N], 3[P], 15[O], 20[C],
ILE27CD146210[N], 2[P], 14[O], 20[C],
ILE27CG145210[N], 20[C], 13[O], 2[P],
ILE28CG1622[C], 4[O],
ILE28CD1322[O], 1[C],
LEU43CD2121[O],
PRO46CD421[P], 3[O],
PRO46CG322[O], 1[P],
ASN47OD11026[O], 1[C], 3[P],
ASN47ND21523[P], 11[O], 1[C],
ASN47CG14210[O], 1[C], 3[P],
SER49OG2625[P], 5[C], 16[O],
LYS51CE22215[O], 2[C], 5[P],
LYS51CD18212[O], 1[C], 5[P],
LYS51NZ1925[P], 1[C], 13[O],
LYS51CG23216[O], 2[C], 5[P],
SER52OG27216[O], 5[C], 5[P], 1[N],
THR53CG230211[O], 13[C], 2[P], 4[N],
THR53OG150217[O], 20[C], 4[P], 9[N],
LEU55CD1222[O],
LEU55CG121[O],
LYS56NZ1922[P], 7[C], 4[O], 6[N],
LYS56CE1322[P], 4[C], 4[O], 3[N],
LYS56CD1124[O], 2[C], 2[P], 3[N],
LYS56CG323[O],
LEU62CG222[N],
LEU62CD11125[C], 2[O], 4[N],
LEU62CD2522[C], 3[N],
GLN93CD1228[O], 1[C], 3[P],
GLN93CG822[P], 1[C], 5[O],
GLN93OE11329[O], 1[C], 3[P],
GLN93NE21123[P], 1[C], 7[O],
ASP173OD11624[P], 1[C], 11[O],
ASP173CG1128[O], 1[C], 2[P],
ASP173OD21329[O], 1[C], 3[P],
GLU174OE21524[P], 1[C], 10[O],
GLU174CD1228[O], 1[C], 3[P],
GLU174CG1127[O], 1[C], 3[P],
GLU174OE1825[O], 1[C], 2[P],
SER205OG1027[O], 1[C], 2[P],
HIS207CD2922[P], 1[C], 6[O],
HIS207ND1722[P], 1[C], 4[O],
HIS207CG721[P], 1[C], 5[O],
HIS207CE1926[O], 1[C], 2[P],
HIS207NE21027[O], 1[C], 2[P],
MET222SD621[P], 5[O],
MET222CG222[O],
MET222CE323[O],
ASN224OD1523[C], 2[O],
Total = 63



Download csv file of statistical distribution of contacts