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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_C_9(4WW0) / Model_39(4WW0/C) = [8.5] Download855.2018.91MNKKNNGMMKNALYYVLVILAMVMVVYFIFGNNGQRSSDIEYSKFTEQLQAGKIKEFEVQPANGVYKITGEYKEQQTVANSGGLAILGSTDTTTTHFTTIILPNDTTLSQVTELAKENKVATTVKEESSSGIWVSLLLSFLPIVIIIFFFYMMMGQQGGGGGGGGRVMNFGKSKAKEADKKANRVRFSDVAGAEEEKQELVEVVEFLKDPRRFVELGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFYSISGSDFVEMFVGVGASRVRDLFETAKKNAPAIIFIDEIDAVGRQRGAGMGGGHDEREQTLNQLLVEMDGFDGNEGVIVIAATNRSDVLDPALLRPGRFDRQILVGRPDVKGREAILRVHARNKPMADDVDLKVVAQQTPGFAGADLENVLNEAALVAARRNKKKIDASDIDEAEDRVIAGPAKKDRVISKKEREMVAYHEAGHTIVGLVLSRARVVHKVTIIPRGRAGGYMIALPKEDQFLMTKEDMFEQIVGLLGGRTAEEIIFNVQSTGASNDFEQATALARSMVTEYGMSDRLGPVQYEGNHQVFVGRDYGQTKAYSEQVAFEIDQEVRKILMEAHDKAREIIEAHRAQHKLIAEKLLEFETLDAKAIKSLFEHGVMPEGTESNDYPSEKEAKTFEEAKRALEEKDAEKQAEEKRDFEEAKHELNEENKAEHDSDSQQSEDNHSDDQYK
Complex: AGS_B_5(4KO8) / Model_95(4KO8/B) = [7.6] Download885.5622.00MNKKNNGMMKNALYYVLVILAMVMVVYFIFGNNGQRSSDIEYSKFTEQLQAGKIKEFEVQPANGVYKITGEYKEQQTVANSGGLAILGSTDTTTTHFTTIILPNDTTLSQVTELAKENKVATTVKEESSSGIWVSLLLSFLPIVIIIFFFYMMMGQQGGGGGGGGRVMNFGKSKAKEADKKANRVRFSDVAGAEEEKQELVEVVEFLKDPRRFVELGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFYSISGSDFVEMFVGVGASRVRDLFETAKKNAPAIIFIDEIDAVGRQRGAGMGGGHDEREQTLNQLLVEMDGFDGNEGVIVIAATNRSDVLDPALLRPGRFDRQILVGRPDVKGREAILRVHARNKPMADDVDLKVVAQQTPGFAGADLENVLNEAALVAARRNKKKIDASDIDEAEDRVIAGPAKKDRVISKKEREMVAYHEAGHTIVGLVLSRARVVHKVTIIPRGRAGGYMIALPKEDQFLMTKEDMFEQIVGLLGGRTAEEIIFNVQSTGASNDFEQATALARSMVTEYGMSDRLGPVQYEGNHQVFVGRDYGQTKAYSEQVAFEIDQEVRKILMEAHDKAREIIEAHRAQHKLIAEKLLEFETLDAKAIKSLFEHGVMPEGTESNDYPSEKEAKTFEEAKRALEEKDAEKQAEEKRDFEEAKHELNEENKAEHDSDSQQSEDNHSDDQYK
Complex: ANP_B_2(1IY0) / Model_11(1IY0/A) = [5.4] Download1453.4518.68MNKKNNGMMKNALYYVLVILAMVMVVYFIFGNNGQRSSDIEYSKFTEQLQAGKIKEFEVQPANGVYKITGEYKEQQTVANSGGLAILGSTDTTTTHFTTIILPNDTTLSQVTELAKENKVATTVKEESSSGIWVSLLLSFLPIVIIIFFFYMMMGQQGGGGGGGGRVMNFGKSKAKEADKKANRVRFSDVAGAEEEKQELVEVVEFLKDPRRFVELGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFYSISGSDFVEMFVGVGASRVRDLFETAKKNAPAIIFIDEIDAVGRQRGAGMGGGHDEREQTLNQLLVEMDGFDGNEGVIVIAATNRSDVLDPALLRPGRFDRQILVGRPDVKGREAILRVHARNKPMADDVDLKVVAQQTPGFAGADLENVLNEAALVAARRNKKKIDASDIDEAEDRVIAGPAKKDRVISKKEREMVAYHEAGHTIVGLVLSRARVVHKVTIIPRGRAGGYMIALPKEDQFLMTKEDMFEQIVGLLGGRTAEEIIFNVQSTGASNDFEQATALARSMVTEYGMSDRLGPVQYEGNHQVFVGRDYGQTKAYSEQVAFEIDQEVRKILMEAHDKAREIIEAHRAQHKLIAEKLLEFETLDAKAIKSLFEHGVMPEGTESNDYPSEKEAKTFEEAKRALEEKDAEKQAEEKRDFEEAKHELNEENKAEHDSDSQQSEDNHSDDQYK
Consensus
[pKd Mean = 7.17]		-1064
(s=275)		19
(s=1)		MNKKNNGMMKNALYYVLVILAMVMVVYFIFGNNGQRSSDIEYSKFTEQLQAGKIKEFEVQPANGVYKITGEYKEQQTVANSGGLAILGSTDTTTTHFTTIILPNDTTLSQVTELAKENKVATTVKEESSSGIWVSLLLSFLPIVIIIFFFYMMMGQQGGGGGGGGRVMNFGKSKAKEADKKANRVRFSDVAGAEEEKQELVEVVEFLKDPRRFVELGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFYSISGSDFVEMFVGVGASRVRDLFETAKKNAPAIIFIDEIDAVGRQRGAGMGGGHDEREQTLNQLLVEMDGFDGNEGVIVIAATNRSDVLDPALLRPGRFDRQILVGRPDVKGREAILRVHARNKPMADDVDLKVVAQQTPGFAGADLENVLNEAALVAARRNKKKIDASDIDEAEDRVIAGPAKKDRVISKKEREMVAYHEAGHTIVGLVLSRARVVHKVTIIPRGRAGGYMIALPKEDQFLMTKEDMFEQIVGLLGGRTAEEIIFNVQSTGASNDFEQATALARSMVTEYGMSDRLGPVQYEGNHQVFVGRDYGQTKAYSEQVAFEIDQEVRKILMEAHDKAREIIEAHRAQHKLIAEKLLEFETLDAKAIKSLFEHGVMPEGTESNDYPSEKEAKTFEEAKRALEEKDAEKQAEEKRDFEEAKHELNEENKAEHDSDSQQSEDNHSDDQYK



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]
VAL185CG1931[N], 3[O], 5[C],
VAL185CG2935[O], 4[C],
ASP189CG531[O], 1[N], 3[C],
ASP189OD1231[N], 1[C],
ASP189OD2131[O],
VAL190CG130315[N], 15[C],
VAL190CG233316[C], 2[O], 15[N],
GLU196OE1131[N],
LYS197NZ531[C], 4[N],
LYS197CE534[N], 1[C],
LEU226CD2232[O],
LEU226CD1333[O],
PRO229CD434[O],
PRO229CG333[O],
PRO230CG1731[S], 1[N], 4[P], 11[O],
PRO230CD1431[S], 1[N], 4[P], 8[O],
THR232OG14437[N], 1[S], 21[O], 8[P], 7[C],
THR232CG23036[N], 5[P], 13[O], 6[C],
LYS234CE2831[N], 1[S], 19[O], 7[P],
LYS234NZ3131[N], 1[S], 22[O], 7[P],
LYS234CD2631[N], 1[S], 17[O], 7[P],
LYS234CG3431[S], 2[N], 8[P], 23[O],
THR235OG148329[O], 8[P], 1[N], 1[S], 9[C],
THR235CG23735[C], 23[O], 8[P], 1[N],
LEU236CD272315[N], 23[O], 4[P], 30[C],
LEU236CG72330[C], 15[N], 23[O], 4[P],
LEU236CD169315[N], 21[O], 3[P], 30[C],
LEU237CD1631[C], 3[N], 2[O],
LEU237CD2533[N], 2[C],
LEU237CG732[O], 3[N], 2[C],
LYS239CG434[O],
LYS239NZ1331[P], 8[O], 4[C],
LYS239CE832[C], 1[P], 5[O],
LYS239CD1233[C], 1[P], 8[O],
PHE249CZ131[O],
PHE285CD1232[O],
PHE285CD2232[O],
PHE285CE1631[P], 5[O],
PHE285CE2932[P], 7[O],
PHE285CZ16312[O], 4[P],
ASP287OD12831[N], 20[O], 7[P],
ASP287OD22436[P], 18[O],
ASP287CG2235[P], 17[O],
GLU288CD832[P], 5[O], 1[S],
GLU288CG835[O], 2[P], 1[S],
GLU288OE2832[P], 5[O], 1[S],
GLU288OE1731[S], 1[P], 5[O],
ASP290OD1232[O],
THR333OG1131[O],
THR333CG2131[O],
ASN334ND219313[O], 4[P], 1[N], 1[S],
ASN334OD11031[S], 2[P], 7[O],
ASN334CG1534[P], 10[O], 1[S],
VAL355CG2333[O],
VAL355CG12136[N], 7[O], 2[P], 6[C],
PRO358CG22311[N], 11[C],
PRO358CD1739[C], 8[N],
ASP359CG332[N], 1[C],
ASP359OD1331[C], 2[N],
ASP359OD2633[C], 3[N],
LYS361CD231[C], 1[N],
LYS361CG533[N], 2[C],
LYS361CE332[N], 1[C],
ILE366CD146322[C], 6[O], 2[P], 16[N],
ILE366CG147323[C], 15[N], 2[P], 7[O],
ILE366CG249313[N], 10[O], 1[P], 25[C],
VAL369CG229317[C], 4[O], 8[N],
VAL369CG13236[O], 9[N], 17[C],
HIS370CG3437[O], 8[N], 19[C],
HIS370CE148313[O], 1[P], 10[N], 24[C],
HIS370NE251311[N], 13[O], 1[P], 26[C],
HIS370CD238321[C], 8[O], 9[N],
HIS370ND13739[N], 7[O], 21[C],
LEU397CD120310[C], 10[N],
LEU397CG533[C], 2[N],
GLU398OE22838[O], 4[N], 16[C],
GLU398OE143319[C], 3[P], 14[O], 7[N],
GLU398CD35318[C], 10[O], 1[P], 6[N],
GLU398CG3038[O], 4[N], 18[C],
ASN399OD11134[O], 7[C],
ASN399CG432[C], 2[O],
ASN399ND2331[O], 2[C],
ASN402ND2131[O],
Total = 83



Download csv file of statistical distribution of contacts