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 :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: ATS_Y_4(1GLJ) / Model_48(1GLJ/Y) = [6.1] Download1618.5413.62MEGITMTESTYIMAIDQGTTSSRAIIFDKKGRHIGSSQKEFTQYFPQESWVEHDANEIWNSVQSVIAGAFIESGIKPNQIAGIGITNQRETTVIWEKDTGRPIYHAVVWQSRQSAGIADNLKNEGYQEFFHEKTGLVIDAYFSATKIRWILDHVEGAQERAEKGELMFGTIDSWLVWKLTDGQAHVTDYSNASRTMLFNIHQLDWDQEILDLLNIPRVMLPKVTSNSEVYGYTQGYHFYGSEAPISGMAGDQQAALFGQMAFEPGMVKNTYGTGSFIVMNTGEKPQLSKNNLLTTIGYGINGKVYYALEGSIFVAGSSIQWLRDGLQMLQKASDSEDAAKRSTSEDEVYVVPAFVGLGAPYWDQAARGAMFGLTRGTTKEDIIKATLQSIAYQVRDIHRYDAR
Complex: ADP_G_5(1GLD) / Model_16(1GLD/G) = [4.2] Download1432.9013.59MEGITMTESTYIMAIDQGTTSSRAIIFDKKGRHIGSSQKEFTQYFPQESWVEHDANEIWNSVQSVIAGAFIESGIKPNQIAGIGITNQRETTVIWEKDTGRPIYHAVVWQSRQSAGIADNLKNEGYQEFFHEKTGLVIDAYFSATKIRWILDHVEGAQERAEKGELMFGTIDSWLVWKLTDGQAHVTDYSNASRTMLFNIHQLDWDQEILDLLNIPRVMLPKVTSNSEVYGYTQGYHFYGSEAPISGMAGDQQAALFGQMAFEPGMVKNTYGTGSFIVMNTGEKPQLSKNNLLTTIGYGINGKVYYALEGSIFVAGSSIQWLRDGLQMLQKASDSEDAAKRSTSEDEVYVVPAFVGLGAPYWDQAARGAMFGLTRGTTKEDIIKATLQSIAYQVRDIHRYDAR
Complex: ATF_Y_5(1BWF) / Model_50(1BWF/Y) = [4.2] Download1737.5716.23MEGITMTESTYIMAIDQGTTSSRAIIFDKKGRHIGSSQKEFTQYFPQESWVEHDANEIWNSVQSVIAGAFIESGIKPNQIAGIGITNQRETTVIWEKDTGRPIYHAVVWQSRQSAGIADNLKNEGYQEFFHEKTGLVIDAYFSATKIRWILDHVEGAQERAEKGELMFGTIDSWLVWKLTDGQAHVTDYSNASRTMLFNIHQLDWDQEILDLLNIPRVMLPKVTSNSEVYGYTQGYHFYGSEAPISGMAGDQQAALFGQMAFEPGMVKNTYGTGSFIVMNTGEKPQLSKNNLLTTIGYGINGKVYYALEGSIFVAGSSIQWLRDGLQMLQKASDSEDAAKRSTSEDEVYVVPAFVGLGAPYWDQAARGAMFGLTRGTTKEDIIKATLQSIAYQVRDIHRYDAR
Complex: ACP_O_6(1GLL) / Model_47(1GLL/O) = [3.8] Download1913.9816.36MEGITMTESTYIMAIDQGTTSSRAIIFDKKGRHIGSSQKEFTQYFPQESWVEHDANEIWNSVQSVIAGAFIESGIKPNQIAGIGITNQRETTVIWEKDTGRPIYHAVVWQSRQSAGIADNLKNEGYQEFFHEKTGLVIDAYFSATKIRWILDHVEGAQERAEKGELMFGTIDSWLVWKLTDGQAHVTDYSNASRTMLFNIHQLDWDQEILDLLNIPRVMLPKVTSNSEVYGYTQGYHFYGSEAPISGMAGDQQAALFGQMAFEPGMVKNTYGTGSFIVMNTGEKPQLSKNNLLTTIGYGINGKVYYALEGSIFVAGSSIQWLRDGLQMLQKASDSEDAAKRSTSEDEVYVVPAFVGLGAPYWDQAARGAMFGLTRGTTKEDIIKATLQSIAYQVRDIHRYDAR
Consensus
[pKd Mean = 4.58]
-1675
(s=175)
14
(s=1)
MEGITMTESTYIMAIDQGTTSSRAIIFDKKGRHIGSSQKEFTQYFPQESWVEHDANEIWNSVQSVIAGAFIESGIKPNQIAGIGITNQRETTVIWEKDTGRPIYHAVVWQSRQSAGIADNLKNEGYQEFFHEKTGLVIDAYFSATKIRWILDHVEGAQERAEKGELMFGTIDSWLVWKLTDGQAHVTDYSNASRTMLFNIHQLDWDQEILDLLNIPRVMLPKVTSNSEVYGYTQGYHFYGSEAPISGMAGDQQAALFGQMAFEPGMVKNTYGTGSFIVMNTGEKPQLSKNNLLTTIGYGINGKVYYALEGSIFVAGSSIQWLRDGLQMLQKASDSEDAAKRSTSEDEVYVVPAFVGLGAPYWDQAARGAMFGLTRGTTKEDIIKATLQSIAYQVRDIHRYDAR



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]
ASP16OD23941[F], 3[C], 25[O], 9[P],
ASP16CG30422[O], 6[P], 1[C],
ASP16OD131421[O], 6[P], 2[C], 1[F],
GLN17CD847[O], 1[P],
GLN17OE11042[P], 7[O],
GLN17NE21242[P], 9[O],
THR19OG13446[P], 22[O], 3[C], 2[F],
THR19CG226415[O], 5[P], 3[C], 2[F],
THR20OG171410[P], 39[O], 2[F], 19[C],
THR20CG255414[C], 2[F], 7[P], 31[O],
SER21OG4549[P], 27[O], 2[F], 6[C],
ARG23NE3941[C], 1[F], 9[P], 27[O],
ARG23CG2341[C], 15[O], 6[P],
ARG23CZ32425[O], 6[P], 1[C],
ARG23CD3047[P], 21[O], 1[C],
GLN38NE21942[C], 4[P], 13[O],
GLN38OE11943[C], 2[P], 14[O],
GLN38CG848[O],
GLN38CD1742[P], 14[O], 1[C],
GLU40CG444[O],
GLU40OE2343[O],
GLU40OE1745[O], 2[C],
GLU40CD545[O],
PHE41CE2742[P], 5[O],
PHE41CZ1242[P], 9[O],
PHE41CD1545[O],
PHE41CD2343[O],
PHE41CG242[O],
PHE41CE11041[P], 8[O],
GLN43CG242[O],
GLN43OE1343[O],
GLN43NE2741[P], 5[O],
GLN43CD343[O],
HIS53CE1343[O],
HIS53NE2444[O],
HIS53CD2242[O],
GLN88OE1641[P], 5[O],
GLN88CD946[O], 2[P],
GLN88CG1442[P], 11[O],
GLN88NE2942[P], 6[O],
TRP109CE2841[F], 1[P], 6[O],
TRP109NE1841[F], 2[P], 5[O],
TRP109CD1242[O],
TRP109CZ21844[P], 9[O], 3[C], 1[F],
GLN110OE1141[O],
GLN110NE2242[O],
ASP251CG2546[P], 15[O], 2[C], 1[F],
ASP251OD23542[F], 3[C], 7[P], 22[O],
ASP251OD11148[O], 2[P], 1[F],
GLN252OE11241[F], 1[C], 3[P], 7[O],
GLN252CD646[O],
GLN252NE21048[O], 2[P],
THR270CG22941[F], 1[C], 8[P], 19[O],
THR270OG1646[O],
TYR271CG444[O],
TYR271CD2141[O],
THR273CG255415[C], 2[F], 9[P], 28[O],
THR273OG182423[C], 2[F], 10[P], 46[O],
PHE276CE2341[P], 2[O],
PHE276CD1743[O], 2[P], 1[C], 1[F],
PHE276CZ644[O], 1[C], 1[F],
PHE276CD2242[O],
PHE276CE11042[P], 5[O], 2[C], 1[F],
PHE276CG242[O],
SER317OG26412[O], 1[P], 11[C], 2[F],
SER318OG946[O], 1[N], 2[C],
ILE319CG168412[O], 20[N], 36[C],
ILE319CD14749[O], 12[N], 26[C],
ILE319CG269412[O], 37[C], 20[N],
GLN320NE27749[P], 33[O], 1[A], 27[C], 5[N], 2[F],
GLN320CG46412[O], 26[C], 7[N], 1[F],
GLN320CD5542[F], 3[N], 28[C], 22[O],
GLN320OE138421[C], 1[F], 3[N], 13[O],
ARG323CD544[O], 1[C],
ARG323CG242[O],
ARG323CZ1348[C], 5[O],
ARG323NE644[O], 2[C],
ASP324OD2141[O],
LEU329CD1241[C], 1[N],
SER333OG40421[C], 19[N],
SER335OG48420[N], 25[C], 3[O],
GLU336CG1548[N], 7[C],
GLU336OE118410[C], 8[N],
GLU336OE21148[N], 3[C],
GLU336CD1548[N], 7[C],
LEU387CD234414[N], 18[C], 2[O],
LEU387CG21410[N], 11[C],
LEU387CD122411[C], 11[N],
ILE390CG1844[C], 4[N],
ILE390CD138415[C], 12[N], 11[O],
ILE390CG2141[C],
Total = 91



Download csv file of statistical distribution of contacts