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: ACP_A_6(1GQT) / Model_5(1GQT/A) = [6.1] Download1131.9710.60MNTVTVIGSINMDTTLRLTNMPKPGETMHAHEIFHAGGGKGANQAVAAKRSGARTSFIGGVGADSEGQQLLDLLTKENIDTSGIAEIQGATTGQAMIMVDAAGENSILIHAGANNAFHEQEVLKNKQLITNSDFIIAQFESSLDATILAFSIAKDAGKTTILNPAPARETIPTELLEKTDIIIPNETETEIITGIRVTDHNSLVAAAEKLHELGIGTVIITLGSAGAFYHTEKEHGIVPAFKVDAVDTTAAGDTFIGALSSTLQPDLSNLKEAILYGNLASSVAVQSYGAQPSIPYREALEQSAV
Complex: ADP_B_9(4XDA) / Model_82(4XDA/B) = [5.6] Download997.14-3.33MNTVTVIGSINMDTTLRLTNMPKPGETMHAHEIFHAGGGKGANQAVAAKRSGARTSFIGGVGADSEGQQLLDLLTKENIDTSGIAEIQGATTGQAMIMVDAAGENSILIHAGANNAFHEQEVLKNKQLITNSDFIIAQFESSLDATILAFSIAKDAGKTTILNPAPARETIPTELLEKTDIIIPNETETEIITGIRVTDHNSLVAAAEKLHELGIGTVIITLGSAGAFYHTEKEHGIVPAFKVDAVDTTAAGDTFIGALSSTLQPDLSNLKEAILYGNLASSVAVQSYGAQPSIPYREALEQSAV
Consensus
[pKd Mean = 5.85]		-1064
(s=67)		3
(s=6)		MNTVTVIGSINMDTTLRLTNMPKPGETMHAHEIFHAGGGKGANQAVAAKRSGARTSFIGGVGADSEGQQLLDLLTKENIDTSGIAEIQGATTGQAMIMVDAAGENSILIHAGANNAFHEQEVLKNKQLITNSDFIIAQFESSLDATILAFSIAKDAGKTTILNPAPARETIPTELLEKTDIIIPNETETEIITGIRVTDHNSLVAAAEKLHELGIGTVIITLGSAGAFYHTEKEHGIVPAFKVDAVDTTAAGDTFIGALSSTLQPDLSNLKEAILYGNLASSVAVQSYGAQPSIPYREALEQSAV



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]
SER9OG1121[N], 5[O], 5[C],
ASN11ND21723[N], 9[C], 5[O],
ASN11OD1921[N], 5[C], 3[O],
ASN11CG1323[O], 7[C], 3[N],
ASP13OD22023[N], 9[C], 1[P], 7[O],
ASP13CG1623[N], 9[C], 4[O],
ASP13OD11729[C], 4[O], 4[N],
LYS40CG2823[N], 13[O], 3[P], 9[C],
LYS40CD2823[N], 9[C], 3[P], 13[O],
LYS40CE34211[C], 14[O], 4[P], 5[N],
LYS40NZ36211[C], 4[P], 16[O], 5[N],
ASN43CG17210[O], 2[P], 5[C],
ASN43OD11226[O], 1[P], 5[C],
ASN43ND22628[C], 3[P], 13[O], 2[N],
GLN44OE1323[O],
GLN44NE21421[C], 3[P], 10[O],
GLN44CD926[O], 3[P],
GLN44CG725[O], 2[P],
ILE97CD12025[N], 5[O], 10[C],
ILE97CG21026[C], 4[N],
ILE97CG11823[O], 10[C], 5[N],
ASN105CG422[O], 1[C], 1[N],
ASN105ND2722[N], 2[O], 1[P], 2[C],
ASN105OD1521[C], 2[O], 2[P],
ILE107CD11325[N], 1[P], 2[O], 5[C],
ILE107CG21525[N], 2[O], 8[C],
ILE107CG11325[N], 1[O], 7[C],
ILE109CD11924[O], 10[C], 5[N],
ILE109CG21222[O], 7[C], 3[N],
ILE109CG11625[N], 9[C], 2[O],
ASN114ND2121[O],
GLN138OE1121[O],
GLN138CG222[O],
GLN138CD121[O],
GLN138NE2121[O],
GLU140OE21928[C], 1[P], 7[O], 3[N],
GLU140OE12225[N], 10[C], 6[O], 1[P],
GLU140CG1222[N], 3[O], 7[C],
GLU140CD1823[N], 8[C], 1[P], 6[O],
ASN163OD11724[P], 12[O], 1[C],
ASN163ND21329[O], 3[P], 1[C],
ASN163CG1321[C], 8[O], 4[P],
PRO166CD1024[C], 1[P], 3[O], 2[N],
PRO166CG1123[O], 5[C], 3[N],
ILE183CG2825[O], 3[C],
ASN185OD11021[C], 2[P], 7[O],
ASN185CG1422[C], 3[P], 9[O],
ASN185ND21924[P], 13[O], 2[C],
GLU186CG221[O], 1[P],
GLU186CD321[P], 2[O],
GLU186OE2121[O],
GLU186OE1625[O], 1[P],
THR187OG1121[O],
GLU188OE1822[P], 5[O], 1[C],
GLU188OE21721[C], 11[O], 5[P],
GLU188CG222[O],
GLU188CD821[C], 2[P], 5[O],
ILE219CG2121[O],
ILE220CG2121[O],
THR221CG22121[N], 3[P], 10[O], 7[C],
THR221OG121211[O], 3[P], 7[C],
LEU222CG322[O], 1[C],
LEU222CD1121[O],
LEU222CD2121[O],
SER224OG1025[N], 5[C],
PHE241CG421[O], 1[C], 2[N],
PHE241CD2421[N], 1[O], 2[C],
PHE241CE2121[O],
PHE241CD1121[C],
LYS242CG321[N], 2[C],
VAL243CG1723[N], 4[C],
VAL243CG21125[N], 6[C],
ASP247OD1522[C], 1[O], 2[N],
THR248CG22022[P], 7[O], 6[C], 5[N],
THR248OG12024[P], 9[O], 4[C], 3[N],
THR249OG12524[N], 9[C], 9[O], 3[P],
THR249CG23223[P], 13[O], 11[C], 5[N],
ASP253CG2321[N], 4[P], 12[O], 6[C],
ASP253OD22722[N], 13[O], 4[P], 8[C],
ASP253OD12426[C], 13[O], 4[P], 1[N],
THR254CG2321[O], 2[C],
THR254OG1621[P], 5[O],
PHE255CE21025[O], 5[C],
PHE255CD21225[C], 1[P], 6[O],
PHE255CE11025[C], 4[O], 1[N],
PHE255CG1521[N], 1[P], 6[O], 7[C],
PHE255CZ924[O], 5[C],
PHE255CD11427[C], 1[P], 5[O], 1[N],
ILE256CG2121[O],
ILE256CD1322[O], 1[C],
ILE256CG1722[P], 3[O], 2[C],
ILE274CG2222[O],
ASN278OD11322[N], 4[O], 7[C],
ASN278CG1126[C], 3[O], 2[N],
ASN278ND2724[C], 2[O], 1[N],
SER281OG2026[O], 1[P], 10[C], 3[N],
SER282OG1725[N], 3[O], 9[C],
VAL285CG21427[C], 2[O], 5[N],
VAL285CG12125[N], 10[C], 1[P], 5[O],
GLN286NE2221[C], 1[N],
GLN286CG221[C], 1[N],
GLN291NE2322[O], 1[C],
GLN291CG121[O],
GLN291CD121[O],
PRO292CD121[O],
SER293OG121[O],
Total = 106



Download csv file of statistical distribution of contacts