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 :C5_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 C5_S1
Complex: ADP_A_3(5BN3) / Model_37(5BN3/A) = [7.5] Download867.2020.38MQIGKIIKVSGPLVMAENMSDASIQDMCLVGDLGVIGEIIEMRGDVASIQVYEETSGIGPGEPVRSTGEALSVELGPGIISQMFDGIQRPLDTFMEITQSNFLGRGVQLPALDHEKKWWFEPTVEAGETVSAGDVIGIVEETKVIKHKIMVPNGIKGTIKTIEKGSFTIDETVCVIETENGDKNLTMLQKWPVRRSRPIKEKLNPDAPMITGQRVIDTFFPVTKGGAAAVPGPFGAGKTVVQHQIAKWADVDMVVYVGCGERGNEMTDVLNEFPELIDPNTGESLMERTVLIANTSNMPVAAREASIYTGITIAEYFRDMGYDVAIMADSTSRWAEALREMSGRLEEMPGDEGYPAYLGSRLAEYYERSGRVIALGSEGREGSITAISAVSPSGGDISEPVTQNTLRVVKVFWGLDSSLAQKRHFPSIDWIQSYSLYSTEVGKYMDHILQADWASMVTEGMRILQEEQQLNEIVRLVGIDSLSDNDRLTLEVAKSIREDYLQQNAFDDVDTFTSREKQFKMLKMILTFGEEGRRALSLGAYLSEIMDGTVSIRERIGRSKYIPETELEKLDQIIGEIKQTMQTIVSEGGMSND
Complex: ANP_A_3(5BN4) / Model_106(5BN4/A) = [7.2] Download966.3320.38MQIGKIIKVSGPLVMAENMSDASIQDMCLVGDLGVIGEIIEMRGDVASIQVYEETSGIGPGEPVRSTGEALSVELGPGIISQMFDGIQRPLDTFMEITQSNFLGRGVQLPALDHEKKWWFEPTVEAGETVSAGDVIGIVEETKVIKHKIMVPNGIKGTIKTIEKGSFTIDETVCVIETENGDKNLTMLQKWPVRRSRPIKEKLNPDAPMITGQRVIDTFFPVTKGGAAAVPGPFGAGKTVVQHQIAKWADVDMVVYVGCGERGNEMTDVLNEFPELIDPNTGESLMERTVLIANTSNMPVAAREASIYTGITIAEYFRDMGYDVAIMADSTSRWAEALREMSGRLEEMPGDEGYPAYLGSRLAEYYERSGRVIALGSEGREGSITAISAVSPSGGDISEPVTQNTLRVVKVFWGLDSSLAQKRHFPSIDWIQSYSLYSTEVGKYMDHILQADWASMVTEGMRILQEEQQLNEIVRLVGIDSLSDNDRLTLEVAKSIREDYLQQNAFDDVDTFTSREKQFKMLKMILTFGEEGRRALSLGAYLSEIMDGTVSIRERIGRSKYIPETELEKLDQIIGEIKQTMQTIVSEGGMSND
Consensus
[pKd Mean = 7.35]
-916
(s=49)
20
(s=0)
MQIGKIIKVSGPLVMAENMSDASIQDMCLVGDLGVIGEIIEMRGDVASIQVYEETSGIGPGEPVRSTGEALSVELGPGIISQMFDGIQRPLDTFMEITQSNFLGRGVQLPALDHEKKWWFEPTVEAGETVSAGDVIGIVEETKVIKHKIMVPNGIKGTIKTIEKGSFTIDETVCVIETENGDKNLTMLQKWPVRRSRPIKEKLNPDAPMITGQRVIDTFFPVTKGGAAAVPGPFGAGKTVVQHQIAKWADVDMVVYVGCGERGNEMTDVLNEFPELIDPNTGESLMERTVLIANTSNMPVAAREASIYTGITIAEYFRDMGYDVAIMADSTSRWAEALREMSGRLEEMPGDEGYPAYLGSRLAEYYERSGRVIALGSEGREGSITAISAVSPSGGDISEPVTQNTLRVVKVFWGLDSSLAQKRHFPSIDWIQSYSLYSTEVGKYMDHILQADWASMVTEGMRILQEEQQLNEIVRLVGIDSLSDNDRLTLEVAKSIREDYLQQNAFDDVDTFTSREKQFKMLKMILTFGEEGRRALSLGAYLSEIMDGTVSIRERIGRSKYIPETELEKLDQIIGEIKQTMQTIVSEGGMSND



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]
GLN213CG222[N],
GLN213NE2724[N], 3[C],
GLN213CD624[N], 2[C],
GLN213OE1725[N], 2[C],
VAL230CG1222[O],
PRO233CG521[P], 4[O],
PRO233CD423[O], 1[P],
PHE234CE1222[O],
PHE234CG922[P], 7[O],
PHE234CD1922[P], 7[O],
PHE234CE2121[O],
PHE234CD2323[O],
LYS238CE1925[P], 13[O], 1[N],
LYS238CD18212[O], 5[P], 1[N],
LYS238NZ24216[O], 5[P], 1[N], 2[C],
LYS238CG2221[N], 5[P], 16[O],
THR239OG12422[C], 5[P], 16[O], 1[N],
THR239CG22422[C], 1[N], 16[O], 5[P],
VAL240CG146220[C], 10[N], 2[P], 14[O],
VAL240CG256220[C], 11[N], 5[P], 20[O],
VAL241CG22828[N], 10[O], 2[P], 8[C],
VAL241CG1622[O], 4[N],
GLN242NE2121[O],
GLN242CD521[N], 1[P], 3[O],
GLN242OE11223[P], 8[O], 1[N],
GLN242CG521[N], 4[O],
HIS243CE1121[O],
HIS243CD21127[O], 3[P], 1[N],
HIS243CG222[O],
HIS243NE21123[P], 7[O], 1[N],
GLN244CG1626[N], 10[C],
GLN244NE21025[C], 5[N],
GLN244OE11226[N], 6[C],
GLN244CD1226[C], 6[N],
TYR256CE1121[O],
TYR256CZ121[O],
GLU261OE2921[N], 6[O], 2[P],
GLU261OE11323[P], 9[O], 1[N],
GLU261CD1021[N], 3[P], 6[O],
GLU261CG621[P], 4[O], 1[N],
ARG262CD1021[N], 8[O], 1[P],
ARG262CZ2322[C], 1[N], 5[P], 15[O],
ARG262CG625[O], 1[P],
ARG262NE1521[N], 9[O], 5[P],
GLU265CG1223[P], 8[O], 1[N],
GLU265CD1925[P], 13[O], 1[N],
GLU265OE11725[P], 11[O], 1[N],
GLU265OE22422[C], 1[N], 16[O], 5[P],
ASP329CG1423[P], 10[O], 1[N],
ASP329OD220214[O], 5[P], 1[N],
ASP329OD11621[N], 3[P], 12[O],
SER330OG421[P], 2[O], 1[N],
ARG333NE222[O],
ARG333CZ222[O],
SER391OG1223[P], 8[O], 1[N],
LEU415CD2522[O], 2[N], 1[C],
LEU415CG825[O], 2[P], 1[N],
LEU415CD12022[C], 3[N], 4[P], 11[O],
ARG423CG1629[C], 4[N], 3[O],
ARG423NE924[C], 5[O],
ARG423CD622[O], 4[C],
ARG423CZ523[O], 2[C],
PHE425CE25024[P], 16[O], 10[N], 20[C],
PHE425CD13828[O], 10[N], 20[C],
PHE425CZ44210[N], 2[P], 12[O], 20[C],
PHE425CG38220[C], 10[N], 8[O],
PHE425CE138210[N], 8[O], 20[C],
PHE425CD244210[N], 2[P], 12[O], 20[C],
PRO426CD1929[N], 10[C],
PRO426CG1727[N], 10[C],
SER427OG1922[O], 5[N], 12[C],
GLN503NE2222[N],
GLN503OE1222[N],
GLN503CD222[N],
GLN503CG624[N], 2[C],
ASN504ND21426[N], 8[C],
ASN504CG1426[N], 8[C],
ASN504OD12028[C], 2[O], 10[N],
PHE506CE242220[C], 10[N], 10[O], 2[P],
PHE506CD23426[O], 10[N], 18[C],
PHE506CZ44220[C], 2[P], 12[O], 10[N],
PHE506CE130210[N], 4[O], 16[C],
PHE506CD127210[N], 2[O], 15[C],
PHE506CG3024[O], 10[N], 16[C],
ASP510OD2624[N], 2[C],
ASP510CG222[N],
THR511OG1323[N],
THR511CG2222[N],
Total = 88



Download csv file of statistical distribution of contacts