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: ADP_A_3(5A5F) / Model_5(5A5F/A) = [9.1] Download645.067.43MKKISTYENKKVLVLGLAKSGVSAAKLLHELGALVTVNDGKPFDENPEAQELLSLGIKVITGSHPIELLDEEFSLMVKNPGIPYSHPLVAKAQEMGIPVITEVELAYEVAECPIIGITGTNGKTTTTTMTGLLLNAGADQGIARLAGNIGYPASGVAQEAKSEDKIVMELSSFQLMGITDFRPHIAVITNIYEAHIDYHGTRKEYVKAKWNLQKNMTEKDYLILNWNQSELQELAQRTKARVLPFSTKEVLEDGVYADDYSIYYKKEKIMEISELGVPGKHNVENALAAISVAKLYGISNEAIRETLHFFHGVPHRTQYVGEIQGRKFYNDSKATNILATKMALSGFETSKVVLLAGGLDRGNTFDELIPSLKGIKAMVVFGQTKEKLMDAGKKAGIETIVTADSVEQAVPLALENSTDGDVVLLSPANASWDQYPNFETRGNRFMEAVNRLK
Complex: UMA_A_2(5A5F) / Model_5(5A5F/A) = [5.8] Download2484.8120.83MKKISTYENKKVLVLGLAKSGVSAAKLLHELGALVTVNDGKPFDENPEAQELLSLGIKVITGSHPIELLDEEFSLMVKNPGIPYSHPLVAKAQEMGIPVITEVELAYEVAECPIIGITGTNGKTTTTTMTGLLLNAGADQGIARLAGNIGYPASGVAQEAKSEDKIVMELSSFQLMGITDFRPHIAVITNIYEAHIDYHGTRKEYVKAKWNLQKNMTEKDYLILNWNQSELQELAQRTKARVLPFSTKEVLEDGVYADDYSIYYKKEKIMEISELGVPGKHNVENALAAISVAKLYGISNEAIRETLHFFHGVPHRTQYVGEIQGRKFYNDSKATNILATKMALSGFETSKVVLLAGGLDRGNTFDELIPSLKGIKAMVVFGQTKEKLMDAGKKAGIETIVTADSVEQAVPLALENSTDGDVVLLSPANASWDQYPNFETRGNRFMEAVNRLK
Consensus
[pKd Mean = 7.45]		-1564
(s=919)		14
(s=6)		MKKISTYENKKVLVLGLAKSGVSAAKLLHELGALVTVNDGKPFDENPEAQELLSLGIKVITGSHPIELLDEEFSLMVKNPGIPYSHPLVAKAQEMGIPVITEVELAYEVAECPIIGITGTNGKTTTTTMTGLLLNAGADQGIARLAGNIGYPASGVAQEAKSEDKIVMELSSFQLMGITDFRPHIAVITNIYEAHIDYHGTRKEYVKAKWNLQKNMTEKDYLILNWNQSELQELAQRTKARVLPFSTKEVLEDGVYADDYSIYYKKEKIMEISELGVPGKHNVENALAAISVAKLYGISNEAIRETLHFFHGVPHRTQYVGEIQGRKFYNDSKATNILATKMALSGFETSKVVLLAGGLDRGNTFDELIPSLKGIKAMVVFGQTKEKLMDAGKKAGIETIVTADSVEQAVPLALENSTDGDVVLLSPANASWDQYPNFETRGNRFMEAVNRLK



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]
LEU15CG722[N], 4[C], 1[O],
LEU15CD1724[C], 1[O], 2[N],
LEU15CD2721[O], 4[C], 2[N],
LEU17CG322[O], 1[C],
LEU17CD1121[O],
LYS19CD1828[C], 1[P], 8[O], 1[N],
LYS19CG1821[N], 2[P], 6[C], 9[O],
LYS19NZ1621[P], 8[C], 7[O],
LYS19CE1721[P], 8[C], 8[O],
SER20OG2421[N], 9[C], 2[P], 12[O],
VAL22CG2121[O],
SER23OG522[C], 3[O],
ASN38CG221[C], 1[O],
ASN38ND2121[O],
ASN38OD1421[N], 1[O], 2[C],
ASP39OD11422[N], 5[O], 7[C],
ASP39OD21922[N], 9[C], 1[P], 7[O],
ASP39CG1521[P], 7[C], 5[O], 2[N],
LYS41CE1822[N], 9[C], 7[O],
LYS41CD1827[O], 9[C], 2[N],
LYS41NZ1921[P], 9[C], 7[O], 2[N],
LYS41CG1424[O], 8[C], 2[N],
PRO42CD922[P], 2[C], 5[O],
PRO42CG821[C], 2[P], 5[O],
LEU68CD1321[O], 1[C], 1[N],
LEU68CD2521[N], 3[C], 1[O],
LEU68CG421[O], 2[C], 1[N],
PHE73CZ121[O],
LYS78CG322[O], 1[C],
ASN79CG21211[O], 2[P], 6[C], 2[N],
ASN79OD11322[P], 3[C], 8[O],
ASN79ND22622[N], 2[P], 11[C], 11[O],
PRO80CD2721[N], 11[O], 13[C], 2[P],
PRO80CG31212[O], 15[C], 2[P], 2[N],
ILE82CG21522[N], 5[O], 7[C], 1[P],
ILE82CG11022[O], 6[C], 2[N],
ILE82CD11026[C], 2[O], 2[N],
PRO83CD1122[N], 3[O], 6[C],
HIS86NE2321[O], 1[C], 1[N],
HIS86CD2321[N], 1[O], 1[C],
GLU102OE1924[C], 1[P], 4[O],
GLU102OE2522[C], 3[O],
GLU102CG321[C], 2[O],
GLU102CD523[O], 2[C],
VAL103CG2221[O], 1[C],
ILE117CG2222[O],
THR120OG1121[O],
THR120CG2822[N], 1[P], 1[C], 4[O],
ASN121CG27210[O], 2[P], 10[C], 5[N],
ASN121ND22326[O], 2[P], 10[C], 5[N],
ASN121OD128211[O], 10[C], 2[P], 5[N],
LYS123CG1122[P], 1[C], 8[O],
LYS123CE1528[O], 4[C], 2[P], 1[N],
LYS123CD1227[O], 2[P], 3[C],
LYS123NZ1621[N], 2[P], 4[C], 9[O],
THR124CG21027[O], 2[P], 1[C],
THR124OG11222[P], 2[C], 8[O],
THR125CG21521[P], 6[C], 5[O], 3[N],
THR125OG124210[O], 2[P], 9[C], 3[N],
THR126OG1923[C], 1[P], 3[O], 2[N],
THR127OG1222[O],
THR128OG1121[O],
ASN148ND229212[O], 14[C], 1[P], 2[N],
ASN148OD127210[O], 1[P], 14[C], 2[N],
ASN148CG2922[N], 12[O], 1[P], 14[C],
ILE149CD1121[O],
ILE149CG2422[O], 2[C],
ILE149CG1323[O],
TYR151CG221[C], 1[O],
TYR151CD1121[O],
PRO152CD1025[C], 5[O],
PRO152CG1226[O], 5[C], 1[P],
GLU169OE22221[N], 8[C], 2[P], 11[O],
GLU169CD1521[N], 9[O], 2[P], 3[C],
GLU169CG826[O], 1[P], 1[C],
GLU169OE11122[P], 1[C], 8[O],
LEU170CD2121[O],
SER171OG21212[C], 7[O], 2[N],
SER172OG423[C], 1[O],
PHE173CE1822[O], 5[C], 1[N],
PHE173CD22429[O], 1[P], 12[C], 2[N],
PHE173CG1322[N], 4[O], 7[C],
PHE173CE22128[O], 11[C], 2[N],
PHE173CD1821[N], 2[O], 5[C],
PHE173CZ1422[N], 7[C], 5[O],
GLN174CD1729[C], 6[O], 2[N],
GLN174NE22128[O], 1[P], 10[C], 2[N],
GLN174CG1829[C], 7[O], 2[N],
GLN174OE118210[C], 6[O], 2[N],
THR189OG11321[P], 5[C], 2[O], 5[N],
THR189CG2622[C], 1[O], 3[N],
ASN190ND21425[N], 6[C], 3[O],
ASN190OD11323[O], 5[C], 5[N],
ASN190CG1222[O], 5[C], 5[N],
TYR192CG321[C], 2[N],
TYR192CE2322[N], 1[C],
TYR192CD1724[C], 3[N],
TYR192CD2221[N], 1[C],
TYR192CZ523[N], 2[C],
TYR192CE1724[C], 3[N],
HIS195CD21124[O], 6[C], 1[N],
HIS195ND11226[C], 5[O], 1[N],
HIS195CE11522[N], 7[C], 6[O],
HIS195NE21528[C], 5[O], 2[N],
HIS195CG1025[C], 4[O], 1[N],
TYR205CE1121[O],
TYR205CZ121[O],
LYS209NZ421[C], 3[O],
ASN225ND2422[N], 2[C],
ASN225CG121[N],
ASN225OD1121[N],
GLN228NE2121[N],
GLN228CG121[N],
PHE245CE2121[N],
PHE245CD1121[N],
PHE245CZ221[N], 1[C],
PHE245CE1321[C], 2[N],
HIS281CG1625[N], 8[C], 3[O],
HIS281NE219210[C], 4[O], 5[N],
HIS281CD21925[N], 4[O], 10[C],
HIS281CE11625[N], 3[O], 8[C],
HIS281ND11523[O], 7[C], 5[N],
ASN282CG1323[O], 7[C], 3[N],
ASN282ND21222[N], 6[C], 4[O],
ASN282OD11721[P], 7[C], 4[O], 5[N],
GLU284CG221[C], 1[N],
GLU284OE2121[N],
GLU284OE1523[C], 2[N],
GLU284CD322[N], 1[C],
ASN285CG1825[O], 1[P], 7[C], 5[N],
ASN285OD11721[P], 7[C], 4[O], 5[N],
ASN285ND22125[N], 5[O], 10[C], 1[P],
VAL313CG2625[O], 1[P],
VAL313CG1624[O], 1[P], 1[C],
ARG316CG22210[O], 2[P], 8[C], 2[N],
ARG316NE19210[O], 2[P], 6[C], 1[N],
ARG316CZ1529[O], 2[P], 4[C],
ARG316CD1821[N], 6[C], 2[P], 9[O],
THR317OG11322[N], 4[O], 7[C],
THR317CG21623[N], 4[O], 9[C],
ASP331OD11624[O], 1[P], 8[C], 3[N],
ASP331OD21327[C], 4[O], 2[N],
ASP331CG1322[N], 4[O], 7[C],
LYS333CG1926[C], 2[P], 10[O], 1[N],
LYS333CE17210[O], 5[C], 2[P],
LYS333CD17210[O], 2[P], 5[C],
LYS333NZ1822[P], 6[C], 10[O],
THR335CG2421[O], 3[C],
THR335OG1623[C], 3[O],
ASN336OD11123[N], 2[O], 6[C],
ASN336CG1021[N], 3[O], 6[C],
ASN336ND21622[N], 7[C], 1[P], 6[O],
LEU338CG321[C], 2[N],
LEU338CD2322[N], 1[C],
LEU338CD1321[C], 2[N],
THR340OG1322[C], 1[O],
MET342SD1125[N], 6[C],
MET342CG1425[N], 2[O], 7[C],
MET342CE1126[C], 5[N],
SER345OG322[N], 1[C],
SER426OG723[O], 4[C],
PRO427CD121[O],
PHE438CD1121[C],
PHE438CZ321[C], 2[O],
PHE438CE1322[C], 1[O],
PHE438CE2121[O],
Total = 166



Download csv file of statistical distribution of contacts