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: D15_A_4(4AGU) / Model_2(4AGU/A) = [8.2] Download1379.7415.06MDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
Complex: 38R_A_3(4BGQ) / Model_28(4BGQ/A) = [7.7] Download853.8716.88MDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
Consensus
[pKd Mean = 7.95]
-1116
(s=262)
15
(s=1)
MDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL



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]
GLU8CG121[C],
GLU8OE2424[C],
GLU8CD323[C],
GLU8OE1323[C],
VAL9CG1121[C],
VAL9C721[N], 6[C],
VAL9O1021[N], 9[C],
ILE10O3022[O], 5[N], 23[C],
ILE10CG13922[O], 10[N], 27[C],
ILE10N2321[O], 5[N], 17[C],
ILE10CG25022[O], 10[N], 38[C],
ILE10CA3322[O], 7[N], 24[C],
ILE10CD13622[O], 9[N], 25[C],
ILE10CB4622[O], 10[N], 34[C],
ILE10C3522[O], 6[N], 27[C],
GLY11O1521[O], 2[N], 11[C],
GLY11N3622[O], 6[N], 27[C],
GLY11CA3022[O], 4[N], 23[C],
GLY11C2021[O], 4[N], 14[C],
GLU12CD121[C],
GLU12CG423[C],
GLU12C1029[C],
GLU12CA928[C],
GLU12CB524[C],
GLU12O1029[C],
GLU12N1521[O], 1[N], 12[C],
GLY13CA1221[N], 10[C],
GLY13C726[C],
GLY13N12211[C],
GLY13O625[C],
THR14O221[N], 1[C],
THR14CA423[C],
THR14CB322[C],
THR14OG1121[C],
THR14C621[N], 4[C],
THR14N726[C],
TYR15CG1722[N], 14[C],
TYR15CD11822[N], 15[C],
TYR15CA1021[N], 8[C],
TYR15CZ2626[N], 19[C],
TYR15O821[N], 6[C],
TYR15CD21823[N], 14[C],
TYR15C921[N], 7[C],
TYR15CE12323[N], 19[C],
TYR15N1021[N], 8[C],
TYR15CB1521[N], 13[C],
TYR15CE22123[N], 17[C],
GLY16N1021[N], 8[C],
GLY16CA821[N], 6[C],
GLY16O1021[N], 8[C],
GLY16C921[N], 7[C],
VAL17O1022[N], 7[C],
VAL17CA921[N], 7[C],
VAL17CG2423[C],
VAL17CB524[C],
VAL17CG1322[C],
VAL17C1522[N], 12[C],
VAL17N921[N], 7[C],
VAL18C2621[O], 3[N], 21[C],
VAL18CG24822[O], 11[N], 34[C],
VAL18CB5022[O], 11[N], 36[C],
VAL18CG15222[O], 11[N], 38[C],
VAL18CA3322[O], 4[N], 26[C],
VAL18O2622[O], 5[N], 18[C],
VAL18N2221[O], 3[N], 17[C],
PHE19C622[N], 4[C],
PHE19N10210[C],
PHE19O1826[N], 12[C],
LYS20CE222[C],
LYS20CA522[C], 3[N],
LYS20NZ323[C],
LYS20N221[N], 1[C],
LYS20CB926[C], 3[N],
LYS20CG623[C], 3[N],
LYS20CD625[C], 1[N],
ILE29O222[N],
VAL30CA724[N], 3[C],
VAL30CB222[N],
VAL30C1426[N], 8[C],
VAL30O1326[N], 7[C],
VAL30N222[N],
ALA31C21214[C], 7[N],
ALA31CB3122[O], 8[N], 21[C],
ALA31CA2521[O], 16[C], 8[N],
ALA31N1926[N], 13[C],
ALA31O20214[C], 6[N],
VAL32C12211[C], 1[N],
VAL32CB121[C],
VAL32CA1022[N], 8[C],
VAL32O1421[N], 12[C],
VAL32N1824[N], 14[C],
LYS33CE2921[O], 3[N], 24[C],
LYS33N1822[N], 15[C],
LYS33NZ2721[O], 3[N], 22[C],
LYS33CA2022[N], 17[C],
LYS33O423[C],
LYS33CB2422[N], 21[C],
LYS33C721[N], 5[C],
LYS33CD2921[O], 2[N], 25[C],
LYS33CG2521[O], 2[N], 21[C],
GLN34C322[C],
GLN34CA121[C],
GLN34O423[C],
GLN34CB121[C],
GLN34N625[C],
PHE35N121[C],
PHE35CD2121[C],
PHE35CA121[C],
PHE35CE1322[C],
PHE35CE2221[N], 1[C],
PHE35CB121[C],
PHE35C121[C],
PHE35CZ321[N], 1[C],
PHE35CG121[C],
PHE35CD1121[C],
LYS36N121[C],
LYS36CE121[C],
LYS36CG121[C],
GLU51OE1821[N], 6[C],
GLU51CG121[C],
GLU51CD922[N], 6[C],
GLU51OE21722[N], 14[C],
GLU55OE2928[C], 1[N],
GLU55OE1323[C],
GLU55CD424[C],
THR65CA1324[N], 9[C],
THR65N521[N], 4[C],
THR65C922[N], 7[C],
THR65OG121215[C], 6[N],
THR65CB19214[C], 5[N],
THR65O424[C],
THR65CG22321[O], 7[N], 15[C],
GLN66C622[N], 4[C],
GLN66O1223[N], 9[C],
GLN66N922[N], 7[C],
GLN66CA121[C],
LEU67CD1121[C],
LEU79O828[C],
LEU79CD1222[C],
LEU79CB424[C],
LEU79CA222[C],
LEU79C525[C],
LEU79CG121[C],
VAL80CA323[C],
VAL80O323[C],
VAL80N222[C],
VAL80C1122[N], 9[C],
MET81C1724[N], 13[C],
MET81CE18213[C], 5[N],
MET81N1624[N], 12[C],
MET81CA1824[N], 14[C],
MET81O1624[N], 12[C],
MET81CB21214[C], 7[N],
MET81SD17213[C], 4[N],
MET81CG20214[C], 6[N],
GLU82CG1224[N], 8[C],
GLU82O2421[O], 7[N], 16[C],
GLU82CB1224[N], 8[C],
GLU82CD724[N], 3[C],
GLU82C2126[N], 15[C],
GLU82OE2624[N], 2[C],
GLU82CA1424[N], 10[C],
GLU82OE1521[C], 4[N],
GLU82N1624[N], 12[C],
TYR83CA2421[O], 7[N], 16[C],
TYR83O1626[N], 10[C],
TYR83CD12921[O], 8[N], 20[C],
TYR83CG2521[O], 7[N], 17[C],
TYR83CD22027[N], 13[C],
TYR83CE13021[O], 9[N], 20[C],
TYR83CZ2521[O], 8[N], 16[C],
TYR83N1726[N], 11[C],
TYR83CE22321[O], 7[N], 15[C],
TYR83C2521[O], 7[N], 17[C],
TYR83CB2026[N], 14[C],
ILE84O3321[O], 9[N], 23[C],
ILE84CG22521[O], 7[N], 17[C],
ILE84CB3121[O], 8[N], 22[C],
ILE84C2821[O], 8[N], 19[C],
ILE84CA2821[O], 8[N], 19[C],
ILE84CD11526[N], 9[C],
ILE84N3121[O], 8[N], 22[C],
ILE84CG12421[O], 7[N], 16[C],
PRO85N2521[O], 8[N], 16[C],
PRO85CB14210[C], 4[N],
PRO85CA2221[O], 13[C], 8[N],
PRO85O2121[O], 13[C], 7[N],
PRO85C2221[O], 13[C], 8[N],
PRO85CG925[C], 4[N],
PRO85CD1529[C], 6[N],
ARG86C2621[O], 8[N], 17[C],
ARG86CG1222[N], 10[C],
ARG86CD525[C],
ARG86N2421[O], 9[N], 14[C],
ARG86O3021[O], 9[N], 20[C],
ARG86CB1721[O], 11[C], 5[N],
ARG86CA2421[O], 7[N], 16[C],
SER87C1621[O], 4[N], 11[C],
SER87N2421[O], 6[N], 17[C],
SER87OG2522[O], 18[C], 5[N],
SER87CA2321[O], 5[N], 17[C],
SER87O1123[N], 8[C],
SER87CB2722[O], 5[N], 20[C],
LEU88N823[N], 5[C],
LEU89CD1121[N],
LEU89CG121[N],
LEU89N121[N],
LEU89CD2522[N], 3[C],
LEU89CB722[N], 5[C],
LEU89C121[N],
ASP90OD22021[O], 14[C], 5[N],
ASP90CA521[N], 4[C],
ASP90CG1721[O], 3[N], 13[C],
ASP90N722[N], 5[C],
ASP90CB1323[N], 10[C],
ASP90OD11423[N], 11[C],
HIS125CE1221[N], 1[C],
HIS125NE2121[N],
ASP127OD2521[N], 4[C],
ASP127CA121[N],
ASP127O221[N], 1[C],
ASP127CG321[N], 2[C],
ASP127C121[N],
ASP127CB221[N], 1[C],
ASP127OD1221[N], 1[C],
LYS129NZ421[N], 3[C],
LYS129CD321[N], 2[C],
LYS129CG321[N], 2[C],
LYS129O121[N],
LYS129CE721[N], 6[C],
LYS129CB121[N],
PRO130O521[N], 4[C],
PRO130C222[C],
GLU131CD2321[O], 6[N], 16[C],
GLU131CG2221[O], 6[N], 15[C],
GLU131N1021[O], 2[N], 7[C],
GLU131CA1922[O], 4[N], 13[C],
GLU131OE12222[O], 3[N], 17[C],
GLU131CB2022[O], 3[N], 15[C],
GLU131C2722[O], 5[N], 20[C],
GLU131OE22221[O], 5[N], 16[C],
GLU131O3922[O], 8[N], 29[C],
ASN132C2021[O], 4[N], 15[C],
ASN132N1922[O], 4[N], 13[C],
ASN132CG1621[O], 2[N], 13[C],
ASN132CB1921[O], 4[N], 14[C],
ASN132ND21421[O], 2[N], 11[C],
ASN132O1821[O], 2[N], 15[C],
ASN132CA2422[O], 5[N], 17[C],
ASN132OD11721[O], 2[N], 14[C],
ILE133C821[O], 2[N], 5[C],
ILE133O1421[O], 4[N], 9[C],
ILE133N921[O], 2[N], 6[C],
ILE133CA222[C],
LEU134CD25122[O], 10[N], 39[C],
LEU134CA3122[O], 9[N], 20[C],
LEU134C1321[O], 6[N], 6[C],
LEU134CG4522[O], 10[N], 33[C],
LEU134CB3522[O], 10[N], 23[C],
LEU134N2222[O], 5[N], 15[C],
LEU134CD14522[O], 10[N], 33[C],
VAL135C323[N],
VAL135N1421[O], 8[C], 5[N],
VAL135O13210[C], 3[N],
SER142O821[N], 7[C],
SER142OG421[C], 3[N],
SER142CB622[N], 4[C],
LEU143C525[C],
LEU143O525[C],
CYS144C2421[O], 3[N], 20[C],
CYS144CA2721[O], 4[N], 22[C],
CYS144O1721[O], 3[N], 13[C],
CYS144N1921[O], 1[N], 17[C],
CYS144SG4522[O], 11[N], 32[C],
CYS144CB3922[O], 9[N], 28[C],
ASP145N2721[O], 3[N], 23[C],
ASP145C1523[N], 12[C],
ASP145CA2521[O], 3[N], 21[C],
ASP145O722[N], 5[C],
ASP145OD22121[O], 3[N], 17[C],
ASP145OD12321[O], 3[N], 18[C],
ASP145CB2521[O], 3[N], 21[C],
ASP145CG2421[O], 3[N], 19[C],
PHE146N923[N], 6[C],
PHE148CE2221[N], 1[C],
PHE148CD2221[N], 1[C],
ILE170CD1121[N],
ILE170CG1121[N],
ILE170N121[N],
Total = 289



Download csv file of statistical distribution of contacts