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: TXA_A_3(4E1B) / Model_3(4E1B/A) = [6.2] Download2192.6937.23MTGGLSTAAFRIPDNKKTLEVIELSGVPLVGPSANTSGKPSPTTADHVYHDLQGKITGIIDDGATRIGVESTVLDLSDPTAMPMILRPGAVTKEQIEAVIESPVAIDQHLVKENETPKAPGMKYKHYSPDTRVLMVRDGDWSTAVQWAKNKKIRAGVIASPEIADQVRTDTAAVYMYNDNSVEAAAKGLFAGLRGLDEPTLGLDLIFVQVYPETGLGNAYMNRLKKAAGQNYFEK
Complex: ANP_A_3(3AJE) / Model_1(3AJE/A) = [4.9] Download1501.2925.09MTGGLSTAAFRIPDNKKTLEVIELSGVPLVGPSANTSGKPSPTTADHVYHDLQGKITGIIDDGATRIGVESTVLDLSDPTAMPMILRPGAVTKEQIEAVIESPVAIDQHLVKENETPKAPGMKYKHYSPDTRVLMVRDGDWSTAVQWAKNKKIRAGVIASPEIADQVRTDTAAVYMYNDNSVEAAAKGLFAGLRGLDEPTLGLDLIFVQVYPETGLGNAYMNRLKKAAGQNYFEK
Consensus
[pKd Mean = 5.55]		-1846
(s=345)		31
(s=6)		MTGGLSTAAFRIPDNKKTLEVIELSGVPLVGPSANTSGKPSPTTADHVYHDLQGKITGIIDDGATRIGVESTVLDLSDPTAMPMILRPGAVTKEQIEAVIESPVAIDQHLVKENETPKAPGMKYKHYSPDTRVLMVRDGDWSTAVQWAKNKKIRAGVIASPEIADQVRTDTAAVYMYNDNSVEAAAKGLFAGLRGLDEPTLGLDLIFVQVYPETGLGNAYMNRLKKAAGQNYFEK



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]
MET1CG422[N], 2[C],
MET1CE121[N],
THR2OG1421[C], 3[N],
THR2CG2925[C], 4[N],
LEU5CD125215[C], 10[N],
LEU5CD21528[N], 7[C],
LEU5CG20210[C], 10[N],
SER6OG222[N],
THR7CG21226[N], 6[C],
THR7OG120210[C], 10[N],
ARG11CZ1121[N], 5[O], 5[C],
ARG11CG924[C], 4[O], 1[N],
ARG11NE1425[C], 1[P], 1[N], 7[O],
ARG11CD1421[N], 7[O], 1[P], 5[C],
PRO13CG321[O], 2[C],
PRO13CD121[O],
THR18CG2322[C], 1[O],
THR18OG1321[O], 2[C],
VAL30CG1121[O],
PRO32CG2624[P], 7[C], 2[N], 13[O],
PRO32CD22211[O], 2[N], 6[C], 3[P],
SER33OG3028[C], 4[P], 16[O], 2[N],
ASN35ND2922[P], 6[O], 1[N],
ASN35CG1123[P], 1[N], 7[O],
ASN35OD117211[O], 2[N], 1[C], 3[P],
SER41OG2024[P], 3[C], 2[N], 11[O],
PRO42CD521[C], 4[O],
PRO42CG121[O],
GLU70OE12124[P], 3[C], 2[N], 12[O],
GLU70OE225215[O], 2[N], 4[C], 4[P],
GLU70CG3122[N], 17[O], 4[P], 8[C],
GLU70CD2522[N], 15[O], 4[P], 4[C],
SER71OG28214[O], 2[N], 10[C], 2[P],
VAL73CG13626[O], 10[N], 20[C],
VAL73CG24628[N], 15[O], 2[P], 21[C],
ASP75CG1226[N], 6[C],
ASP75OD1924[C], 5[N],
ASP75OD21226[C], 6[N],
SER77OG521[C], 4[N],
LEU86CD130216[C], 10[N], 4[O],
LEU86CG22213[C], 3[O], 6[N],
LEU86CD21529[C], 5[N], 1[O],
ARG87NE43213[C], 4[P], 22[O], 4[N],
ARG87CD38212[C], 4[P], 21[O], 1[N],
ARG87CZ4824[P], 17[C], 4[N], 23[O],
ARG87CG1821[P], 6[C], 1[N], 10[O],
LYS125NZ121[O],
LYS125CD121[O],
HIS126ND1121[O],
TYR127CE21321[N], 8[O], 3[P], 1[C],
TYR127CZ1421[N], 9[O], 3[P], 1[C],
TYR127CD1821[N], 5[O], 2[P],
TYR127CG825[O], 1[N], 2[P],
TYR127CD21022[P], 1[N], 7[O],
TYR127CE1922[P], 6[O], 1[N],
PHE190CD1121[O],
PHE190CZ421[P], 3[O],
PHE190CG121[O],
PHE190CD2222[O],
PHE190CE2521[P], 4[O],
PHE190CE1222[O],
ASN222OD1121[O],
ARG223CD423[O], 1[P],
ARG223CZ621[N], 4[O], 1[P],
ARG223NE721[P], 1[N], 5[O],
ARG223CG121[O],
LYS226CD222[O],
LYS226CE121[O],
LYS226NZ521[P], 4[O],
Total = 69



Download csv file of statistical distribution of contacts