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: ADP_A_2(5EQT) / Model_14(5EQT/A) = [7.7] Download884.2322.15MSDYFKNAVLWLIILGVLILIFSNISDRNKPTAMKYSDFIAAVNAGQIKQVTIDGLNISGEKTNGSQFETVRPQVEDTELMPSLNKQNVVVEGTAPQRQGILMQLLIASFPVLLIILLFMFFMRNMGGGAGGKNGPMSFGKSKAKMLSEDQIKVTFADVAGCDEAKQEVVEIVDFLKDPAKFKRLGATIPRGVLMVGPPGTGKTLLAKAIAGEAKVPFFSISGSDFVEMFVGVGASRVRDMFEQAKRHAPCIIFIDEIDAVGRHRGSGTGGGHDEREQTLNQMLVEMDGFEGNEGVIVIAATNRVDVLDKALLRPGRFDRQVMVGLPDIRGREQILNVHLKKLPSVTGIDVKVLSRGTPGFSGAQLANLVNEAALFAARRNKNTVDMHDFEDAKDKIYMGPERKSMVLREEERRATAYHEAGHAIVAEILPGTDPVHKVTIMPRGWALGVTWQLPEQDQISHYKDKMLNEIAILFGGRIAEEVFIQQQSTGASNDFERATKMARAMVTKYGMSDKMGVMVYEDENQNGFFGNVGSRTISEATQQQVDQEVRRILDEQYKVARDILENNKDIALAMVKALMEWETIDRDQIRDIMEGREPQPPKVYIAENPVSAFEPPKDGPSTPPPLPAMN
Complex: ANP_B_2(1IY0) / Model_9(1IY0/A) = [5.5] Download1705.2919.08MSDYFKNAVLWLIILGVLILIFSNISDRNKPTAMKYSDFIAAVNAGQIKQVTIDGLNISGEKTNGSQFETVRPQVEDTELMPSLNKQNVVVEGTAPQRQGILMQLLIASFPVLLIILLFMFFMRNMGGGAGGKNGPMSFGKSKAKMLSEDQIKVTFADVAGCDEAKQEVVEIVDFLKDPAKFKRLGATIPRGVLMVGPPGTGKTLLAKAIAGEAKVPFFSISGSDFVEMFVGVGASRVRDMFEQAKRHAPCIIFIDEIDAVGRHRGSGTGGGHDEREQTLNQMLVEMDGFEGNEGVIVIAATNRVDVLDKALLRPGRFDRQVMVGLPDIRGREQILNVHLKKLPSVTGIDVKVLSRGTPGFSGAQLANLVNEAALFAARRNKNTVDMHDFEDAKDKIYMGPERKSMVLREEERRATAYHEAGHAIVAEILPGTDPVHKVTIMPRGWALGVTWQLPEQDQISHYKDKMLNEIAILFGGRIAEEVFIQQQSTGASNDFERATKMARAMVTKYGMSDKMGVMVYEDENQNGFFGNVGSRTISEATQQQVDQEVRRILDEQYKVARDILENNKDIALAMVKALMEWETIDRDQIRDIMEGREPQPPKVYIAENPVSAFEPPKDGPSTPPPLPAMN
Consensus
[pKd Mean = 6.60]		-1294
(s=410)		20
(s=1)		MSDYFKNAVLWLIILGVLILIFSNISDRNKPTAMKYSDFIAAVNAGQIKQVTIDGLNISGEKTNGSQFETVRPQVEDTELMPSLNKQNVVVEGTAPQRQGILMQLLIASFPVLLIILLFMFFMRNMGGGAGGKNGPMSFGKSKAKMLSEDQIKVTFADVAGCDEAKQEVVEIVDFLKDPAKFKRLGATIPRGVLMVGPPGTGKTLLAKAIAGEAKVPFFSISGSDFVEMFVGVGASRVRDMFEQAKRHAPCIIFIDEIDAVGRHRGSGTGGGHDEREQTLNQMLVEMDGFEGNEGVIVIAATNRVDVLDKALLRPGRFDRQVMVGLPDIRGREQILNVHLKKLPSVTGIDVKVLSRGTPGFSGAQLANLVNEAALFAARRNKNTVDMHDFEDAKDKIYMGPERKSMVLREEERRATAYHEAGHAIVAEILPGTDPVHKVTIMPRGWALGVTWQLPEQDQISHYKDKMLNEIAILFGGRIAEEVFIQQQSTGASNDFERATKMARAMVTKYGMSDKMGVMVYEDENQNGFFGNVGSRTISEATQQQVDQEVRRILDEQYKVARDILENNKDIALAMVKALMEWETIDRDQIRDIMEGREPQPPKVYIAENPVSAFEPPKDGPSTPPPLPAMN



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]
VAL154CG11024[O], 5[C], 1[N],
VAL154CG2624[O], 2[C],
ASP158CG421[O], 2[C], 1[N],
ASP158OD1121[C],
VAL159CG12121[O], 10[C], 10[N],
VAL159CG22422[O], 10[N], 12[C],
CYS162SG1427[C], 7[N],
LYS166CE222[N],
LYS166NZ222[N],
MET195SD525[O],
PRO198CD222[O],
PRO198CG121[O],
PRO199CD821[N], 5[O], 2[P],
PRO199CG926[O], 2[P], 1[N],
THR201CG224211[O], 4[P], 5[N], 4[C],
THR201OG13125[P], 14[O], 6[C], 6[N],
LYS203CD15210[O], 4[P], 1[N],
LYS203NZ18213[O], 4[P], 1[N],
LYS203CG2122[N], 14[O], 5[P],
LYS203CE1621[N], 4[P], 11[O],
THR204CG22421[N], 3[C], 15[O], 5[P],
THR204OG12721[N], 4[C], 5[P], 17[O],
LEU205CD14923[P], 16[O], 20[C], 10[N],
LEU205CG5024[P], 16[O], 20[C], 10[N],
LEU205CD250210[N], 20[C], 4[P], 16[O],
LEU206CD2322[N], 1[C],
LEU206CG623[N], 2[C], 1[O],
LEU206CD1522[O], 1[C], 2[N],
LYS208CG222[O],
LYS208NZ524[O], 1[C],
LYS208CD826[O], 1[P], 1[C],
LYS208CE323[O],
PHE218CZ121[O],
PHE254CG121[O],
PHE254CD2222[O],
PHE254CD1222[O],
PHE254CZ1524[P], 11[O],
PHE254CE21323[P], 10[O],
PHE254CE1621[P], 5[O],
ASP256OD115211[O], 3[P], 1[N],
ASP256OD21323[P], 10[O],
ASP256CG1122[P], 9[O],
GLU257CD121[O],
GLU257CG121[O],
GLU257OE1121[O],
ASN303ND21021[N], 2[P], 7[O],
ASN303OD1524[O], 1[P],
ASN303CG722[P], 5[O],
VAL324CG11523[C], 4[N], 2[P], 6[O],
VAL324CG2222[O],
PRO327CG1829[N], 9[C],
PRO327CD1326[N], 7[C],
ASP328OD2623[C], 3[N],
ASP328OD1321[C], 2[N],
ASP328CG322[N], 1[C],
ARG330CG121[N],
GLN334CD1121[O], 6[C], 4[N],
GLN334CG1422[O], 5[N], 7[C],
GLN334NE21021[O], 3[N], 6[C],
GLN334OE11226[C], 5[N], 1[O],
ILE335CG23328[N], 16[C], 8[O], 1[P],
ILE335CD134216[C], 11[N], 2[P], 5[O],
ILE335CG13526[O], 2[P], 10[N], 17[C],
VAL338CG12125[O], 5[N], 11[C],
VAL338CG22225[N], 13[C], 4[O],
HIS339CD22225[O], 12[C], 5[N],
HIS339NE23226[N], 16[C], 9[O], 1[P],
HIS339CE12829[O], 1[P], 14[C], 4[N],
HIS339ND11823[N], 11[C], 4[O],
HIS339CG1724[O], 10[C], 3[N],
SER362OG1426[C], 2[N], 6[O],
LEU366CD11025[C], 5[N],
LEU366CG724[C], 3[N],
ASN368CG322[C], 1[O],
ASN368OD1321[O], 2[C],
ASN368ND2221[O], 1[C],
ASN371ND2121[O],
Total = 77



Download csv file of statistical distribution of contacts