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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_3(4D26) / Model_40(4D26/A) = [5.1] Download744.4113.00MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK
Complex: ANP_A_2(5E7M) / Model_36(5E7M/A) = [4.7] Download1339.0818.08MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK
Complex: CDP_A_4(4TYY) / Model_83(4TYY/A) = [4.6] Download1223.6712.97MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK
Complex: AMP_A_2(5GJU) / Model_54(5GJU/A) = [4.6] Download1047.1524.05MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK
Complex: UDP_A_4(4TZ6) / Model_81(4TZ6/A) = [4.2] Download1050.8915.22MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK
Consensus
[pKd Mean = 4.64]
-1081
(s=201)
16
(s=4)
MKFNELNLSADLLAEIEKAGFVEASPIQEQTIPLALEGKDVIGQAQTGTGKTAAFGLPTLEKIRTEEATIQALVIAPTRELAVQSQEELFRFGRSKGVKVRSVYGGSSIEKQIKALKSGAHIVVGTPGRLLDLIKRKALKLQDIETLILDEADEMLNMGFLEDIEAIISRVPENRQTLLFSATMPDAIKRIGVQFMKAPEHVKIAAKELTTELVDQYYIRVKEQEKFDTMTRLMDVAQPELAIVFGRTKRRVDELTRGLKIRGFRAEGIHGDLDQNKRLRVLRDFKNGNLDVLVATDVAARGLDISGVTHVYNYDIPQDPESYVHRIGRTGRAGKSGQSITFVAPNEMGYLQIIENLTKKRMKGLKPASVEESFQSKKQVALKKIERDFADETIRANFEKFGKDARKLAAEFTPEELAMYILSLTVQDPDSLPEVEIAREKPLPFKPSGNGFGGKAKGGRGGRRGDDRRERDRRGNGRRDEFKKGSRGNDRFDKEKRYRKDNKKPRNTLSEKQTGFVIRNKGDK



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]
PHE3CZ29515[C], 14[N],
PHE3CG853[C], 5[N],
PHE3CD21456[C], 8[N],
PHE3CD11255[C], 7[N],
PHE3CE226512[N], 14[C],
PHE3CE119510[C], 9[N],
ILE16CG222510[N], 11[C], 1[O],
ILE16CD1351[O], 1[C], 1[N],
ILE16CG1751[O], 3[C], 3[N],
PHE21CG77541[C], 16[O], 20[N],
PHE21CD287520[N], 1[P], 21[O], 45[C],
PHE21CZ100520[N], 3[P], 48[C], 29[O],
PHE21CE188522[O], 45[C], 20[N], 1[P],
PHE21CD179520[N], 17[O], 42[C],
PHE21CE298528[O], 47[C], 20[N], 3[P],
VAL22CG11054[C], 1[O], 5[N],
VAL22CG219510[N], 2[O], 7[C],
GLU23OE1151[N],
GLU23CG1652[O], 5[C], 9[N],
GLU23CD252[N],
SER25OG81520[N], 4[P], 31[C], 26[O],
PRO26CD751[O], 2[C], 4[N],
ILE27CG21552[C], 9[O], 2[N], 2[P],
ILE27CD1151[O],
ILE27CG1454[O],
GLN28OE177520[N], 3[P], 17[O], 37[C],
GLN28CG4751[P], 17[N], 20[C], 9[O],
GLN28CD80520[N], 4[P], 33[C], 23[O],
GLN28NE29655[P], 21[N], 44[C], 26[O],
GLU29CD151[N],
GLU29OE2151[N],
GLU29CG151[N],
ILE32CD1351[O], 2[N],
GLN46CG453[O], 1[P],
THR47OG12956[P], 1[N], 3[C], 19[O],
THR47CG23554[C], 24[O], 1[N], 6[P],
THR49OG15551[N], 10[P], 37[O], 7[C],
THR49CG24051[N], 9[P], 27[O], 3[C],
LYS51CE45510[P], 1[N], 33[O], 1[C],
LYS51NZ43510[P], 1[N], 1[C], 31[O],
LYS51CD4151[N], 10[P], 1[C], 29[O],
LYS51CG4752[C], 34[O], 10[P], 1[N],
THR52CG259510[P], 1[N], 17[C], 31[O],
THR52OG186510[P], 4[N], 44[O], 28[C],
PHE55CE1151[O],
PHE55CZ1059[O], 1[N],
PHE55CE218512[O], 5[P], 1[N],
PHE55CD2958[O], 1[N],
LEU57CG252[N],
LEU57CD11256[C], 6[N],
PRO77CD151[O],
PRO77CG151[O],
GLU80OE2252[O],
GLU80CG151[O],
GLU80CD151[O],
LEU81CG1151[N], 2[P], 8[O],
LEU81CD127519[O], 1[N], 7[P],
LEU81CD2956[O], 2[P], 1[N],
GLN84OE13957[P], 1[N], 10[C], 21[O],
GLN84NE254512[C], 31[O], 10[P], 1[N],
GLN84CD5157[P], 1[N], 13[C], 30[O],
GLN84CG3157[C], 17[O], 1[N], 6[P],
SER85OG13510[O], 2[P], 1[N],
GLU88CD7257[N], 5[P], 29[O], 31[C],
GLU88OE183536[C], 32[O], 6[P], 9[N],
GLU88CG5255[P], 3[N], 19[C], 25[O],
GLU88OE27357[N], 5[P], 29[O], 32[C],
ARG91CD752[C], 5[O],
ARG91CG252[O],
ARG91CZ1257[O], 5[C],
ARG91NE855[O], 3[C],
PHE92CE220510[C], 6[O], 4[N],
PHE92CE118510[C], 3[O], 5[N],
PHE92CD1151[O],
PHE92CZ33518[C], 6[O], 9[N],
PHE92CD2151[O],
ASP150OD237526[O], 1[N], 10[P],
ASP150OD13551[N], 8[P], 26[O],
ASP150CG2655[P], 1[N], 20[O],
GLU151OE11251[N], 2[P], 9[O],
GLU151CG856[O], 1[P], 1[N],
GLU151CD1551[N], 3[P], 11[O],
GLU151OE228520[O], 7[P], 1[N],
GLU154OE1151[O],
GLU154CD151[O],
GLU154OE2151[O],
PHE180CE2151[O],
PHE180CD1454[O],
PHE180CD2453[O], 1[N],
PHE180CG454[O],
THR211OG1252[O],
LYS286NZ452[C], 2[O],
LYS286CE151[O],
ASP304OD249525[O], 17[C], 2[N], 5[P],
ASP304OD154529[O], 17[C], 2[N], 6[P],
ASP304CG51516[C], 27[O], 2[N], 6[P],
SER306OG551[C], 4[O],
HIS325CE1252[O],
HIS325ND1451[P], 3[O],
ARG329CD353[O],
ARG329NE353[O],
ARG329CZ1553[P], 12[O],
ARG332CD3656[P], 8[C], 22[O],
ARG332CZ44511[C], 27[O], 6[P],
ARG332NE4856[P], 28[O], 14[C],
ARG332CG3357[C], 20[O], 6[P],
LYS335CG151[O],
LYS335CE151[O],
Total = 108



Download csv file of statistical distribution of contacts