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 :C3_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 C3_S1
Complex: 18W_A_2(4HTG) / Model_28(4HTG/A) = [9.9] Download921.7022.09MFDRPMLEFMKTLKIATRQSPLALWQAEHICARLQELHPDLTVELVKFVTQGDKILDTPLAKIGGKGLFVKELEAALLDGRADLAVHSMKDVPMALPEGLTLAVICEREDPLDAFVSNQFEKFADLPQGAKVGTSSLRRKSQILKQRPDLQIIDLRGNVGTRLAKLDDGQYDAIILASAGLKRLGLAERIRHCIEPSVSLPAVGQGALGLECRADDQEVLALIQPLLHPETDICVRAERAFNAYLEGGCQVPIAGYATLQDGKIHIEGRVGSVDGQTLLRAELTDEANNAQQLGENLARNLLDQGAGDLLKALY
Complex: DPM_A_2(4MLQ) / Model_6(4MLQ/A) = [8.8] Download950.5520.12MFDRPMLEFMKTLKIATRQSPLALWQAEHICARLQELHPDLTVELVKFVTQGDKILDTPLAKIGGKGLFVKELEAALLDGRADLAVHSMKDVPMALPEGLTLAVICEREDPLDAFVSNQFEKFADLPQGAKVGTSSLRRKSQILKQRPDLQIIDLRGNVGTRLAKLDDGQYDAIILASAGLKRLGLAERIRHCIEPSVSLPAVGQGALGLECRADDQEVLALIQPLLHPETDICVRAERAFNAYLEGGCQVPIAGYATLQDGKIHIEGRVGSVDGQTLLRAELTDEANNAQQLGENLARNLLDQGAGDLLKALY
Consensus
[pKd Mean = 9.35]		-936
(s=14)		21
(s=0)		MFDRPMLEFMKTLKIATRQSPLALWQAEHICARLQELHPDLTVELVKFVTQGDKILDTPLAKIGGKGLFVKELEAALLDGRADLAVHSMKDVPMALPEGLTLAVICEREDPLDAFVSNQFEKFADLPQGAKVGTSSLRRKSQILKQRPDLQIIDLRGNVGTRLAKLDDGQYDAIILASAGLKRLGLAERIRHCIEPSVSLPAVGQGALGLECRADDQEVLALIQPLLHPETDICVRAERAFNAYLEGGCQVPIAGYATLQDGKIHIEGRVGSVDGQTLLRAELTDEANNAQQLGENLARNLLDQGAGDLLKALY



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]
ARG18CB121[O],
ARG18CZ825[C], 3[O],
ARG18NE725[C], 2[O],
ARG18CD422[C], 2[O],
SER20OG523[C], 2[O],
SER20CA322[O], 1[C],
SER20N121[O],
SER20O121[O],
SER20C321[C], 2[O],
SER20CB523[C], 2[O],
PRO21C121[O],
PRO21CD222[O],
PRO21N222[O],
LEU22CD21223[O], 9[C],
LEU22N321[C], 2[O],
LEU22CG523[C], 2[O],
LEU22CD1221[C], 1[O],
LEU22CA321[C], 2[O],
LEU22C321[C], 2[O],
LEU22CB422[C], 2[O],
ALA23N321[C], 2[O],
ALA23CA121[O],
ALA23CB121[O],
GLN26NE2622[O], 4[C],
GLN26OE1121[O],
GLN26CD121[O],
GLN26CG121[O],
GLY52O221[O], 1[C],
GLY52C121[O],
ASP53OD1121[C],
LEU56CD2321[C], 2[O],
LEU56CG121[O],
LEU60CD1825[C], 2[O], 1[N],
LEU60CB323[C],
LEU60CD21522[N], 3[O], 10[C],
LEU60CG726[C], 1[N],
PHE69CG822[O], 5[C], 1[N],
PHE69CB321[N], 1[C], 1[O],
PHE69CD1822[O], 5[C], 1[N],
PHE69CD2922[N], 2[O], 5[C],
PHE69CA121[O],
PHE69CZ1322[N], 3[O], 8[C],
PHE69CE21222[O], 8[C], 2[N],
PHE69CE11221[N], 3[O], 8[C],
SER88C322[O], 1[C],
SER88O121[O],
SER88N121[O],
SER88CA422[C], 2[O],
SER88CB925[C], 3[O], 1[N],
SER88OG1021[N], 6[C], 3[O],
MET89N222[O],
LYS90CE3728[O], 25[C], 4[N],
LYS90N321[C], 2[O],
LYS90CG2524[O], 17[C], 4[N],
LYS90O522[N], 3[C],
LYS90NZ3923[N], 26[C], 10[O],
LYS90CD32222[C], 7[O], 3[N],
LYS90C522[C], 3[N],
LYS90CA321[C], 1[O], 1[N],
LYS90CB1225[C], 4[O], 3[N],
ASP91N623[N], 3[C],
ASP91CG1924[N], 1[O], 14[C],
ASP91OD12124[N], 1[O], 16[C],
ASP91CA624[N], 2[C],
ASP91CB921[O], 4[C], 4[N],
ASP91OD22124[N], 2[O], 15[C],
ASP113OD1222[O],
GLY133O424[O],
THR134CA724[O], 3[C],
THR134OG11026[C], 4[O],
THR134O624[O], 2[C],
THR134N622[C], 4[O],
THR134CB824[O], 4[C],
THR134CG2624[O], 2[C],
THR134C824[C], 4[O],
SER135CA924[O], 5[C],
SER135O1224[O], 8[C],
SER135OG14210[C], 4[O],
SER135N1026[C], 4[O],
SER135CB1025[C], 5[O],
SER135C1224[O], 8[C],
SER136N18212[C], 6[O],
SER136CA2128[O], 13[C],
SER136OG22214[C], 8[O],
SER136O524[O], 1[C],
SER136C1327[C], 6[O],
SER136CB22214[C], 8[O],
LEU137N321[C], 2[O],
LEU137C121[O],
ARG138CB723[C], 4[O],
ARG138NE824[O], 4[C],
ARG138C222[O],
ARG138CD624[O], 2[C],
ARG138CG422[O], 2[C],
ARG138N321[C], 2[O],
ARG138CZ824[O], 4[C],
ARG138CA322[O], 1[C],
ARG139CG1026[O], 4[C],
ARG139N422[O], 2[C],
ARG139CA222[O],
ARG139CB521[C], 4[O],
ARG139CD1629[O], 7[C],
ARG139NE1527[O], 8[C],
ARG139CZ23213[C], 10[O],
LEU155C323[O],
LEU155N121[O],
LEU155CA121[O],
LEU155O824[O], 4[C],
LEU155CD2121[O],
LEU155CB121[O],
ARG156CZ926[C], 3[O],
ARG156O221[C], 1[O],
ARG156CD723[C], 4[O],
ARG156CB321[C], 2[O],
ARG156NE723[C], 4[O],
ARG156N222[O],
ARG156C422[O], 2[C],
ARG156CA523[O], 2[C],
ARG156CG322[O], 1[C],
GLY157O1229[C], 3[O],
GLY157N523[C], 2[O],
GLY157C1027[C], 3[O],
GLY157CA422[O], 2[C],
ASN158N1127[C], 4[O],
ASN158O321[O], 2[C],
ASN158OD11027[C], 3[O],
ASN158CA1124[O], 7[C],
ASN158CG522[O], 3[C],
ASN158ND2422[O], 2[C],
ASN158C622[O], 4[C],
ASN158CB523[C], 2[O],
VAL159N622[O], 4[C],
VAL159CG1222[O],
VAL159CG21127[C], 4[O],
VAL159CA422[C], 2[O],
VAL159CB523[C], 2[O],
VAL159C121[O],
GLY160N121[O],
ARG162NE1726[O], 11[C],
ARG162CG221[C], 1[O],
ARG162CZ18212[C], 6[O],
ARG162CD724[C], 3[O],
ILE175C521[C], 4[O],
ILE175O1024[C], 6[O],
ILE175CB222[O],
LEU176O321[C], 2[O],
LEU176C422[O], 2[C],
LEU176CG322[O], 1[C],
LEU176N322[O], 1[C],
LEU176CB422[O], 2[C],
LEU176CA422[O], 2[C],
LEU176CD2422[O], 2[C],
LEU176CD1121[O],
ALA177C422[O], 2[C],
ALA177O522[O], 3[C],
ALA177CA823[O], 5[C],
ALA177N722[O], 5[C],
ALA177CB1228[C], 4[O],
SER178N121[O],
ALA179CA321[O], 2[C],
ALA179CB422[O], 2[C],
ALA179N121[C],
ALA179C322[C], 1[O],
GLY180CA522[O], 3[C],
GLY180N623[O], 3[C],
ARG183CZ121[O],
LEU184CD1121[O],
ALA202CB1224[O], 8[C],
ALA202N624[O], 2[C],
ALA202CA624[O], 2[C],
GLY204O321[C], 2[O],
GLY204C121[O],
GLN205CA422[C], 2[O],
GLN205C321[C], 2[O],
GLN205O121[O],
GLN205OE11225[C], 7[O],
GLN205N221[O], 1[C],
GLN205CB321[O], 2[C],
GLN205CG422[C], 2[O],
GLN205CD624[O], 2[C],
GLN205NE2121[O],
GLY206CA422[O], 2[C],
GLY206C321[C], 2[O],
GLY206O121[O],
GLY206N422[O], 2[C],
ALA207C222[O],
ALA207N321[C], 2[O],
ALA207O321[C], 2[O],
LEU208CD2121[O],
GLY248O222[C],
CYS249CB18213[C], 3[O], 2[N],
CYS249O1821[N], 13[C], 4[O],
CYS249CA16211[C], 3[O], 2[N],
CYS249N626[C],
CYS249SG1723[N], 2[O], 12[C],
CYS249C1221[N], 9[C], 2[O],
GLN250N222[C],
VAL251O222[O],
ILE253O222[O],
Total = 199



Download csv file of statistical distribution of contacts