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 :C7_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 C7_S1
Complex: 302_B_2(2HXM) / Model_13(2HXM/A) = [7.2] Download1572.9227.47MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR
Complex: FCF_A_2(3FCF) / Model_17(3FCF/A) = [6.9] Download1472.3328.68MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR
Complex: 3FI_A_2(3FCI) / Model_66(3FCI/A) = [6.2] Download1807.9627.47MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR
Complex: 3FL_B_8(3FCL) / Model_21(3FCL/B) = [6.0] Download1154.4625.20MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR
Complex: DUR_A_2(2C53) / Model_62(2C53/A) = [4.0] Download847.6536.83MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR
Consensus
[pKd Mean = 6.06]		-1371
(s=335)		29
(s=4)		MEHSSWHALIKAQLPEGYFGKINQFMEQVYSQGIIYPPKEKVFQALLTTLLEEVKVVILGQDPYHGPGQAQGLSFSVPDSIPAPPSLQNILKELSDDIGVKKSHDLTAWAEQGVLLLNACLTVPAGQANGHAGQIWEPFTDAVIQVVNHLDRPVVFVLWGAYARKKKALVTNPHHLIIESAHPSPLSVYRGFWGSKPFSKANTFLKETGQEPIDWLR



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]
LEU46CD11111[O],
ILE58CG23111[O], 2[N],
LEU59CD12112[O],
LEU59CG2112[O],
GLN61OE1841119[O], 18[N], 1[S], 46[C],
GLN61NE2671136[C], 1[S], 12[N], 18[O],
GLN61CG102111[S], 57[C], 19[O], 25[N],
GLN61CD871121[N], 20[O], 45[C], 1[S],
ASP62OD1741117[O], 19[N], 1[S], 37[C],
ASP62CG981153[C], 1[S], 23[N], 21[O],
ASP62OD2681134[C], 1[S], 18[N], 15[O],
PRO63CG771119[O], 1[F], 17[N], 40[C],
PRO63CD901122[N], 1[F], 21[O], 1[S], 45[C],
TYR64CD21041128[N], 1[F], 20[O], 55[C],
TYR64CE21101128[N], 1[F], 26[O], 55[C],
TYR64CD11231128[N], 1[F], 29[O], 1[S], 64[C],
TYR64CG116111[F], 28[N], 27[O], 59[C], 1[S],
TYR64CE11241128[N], 1[F], 30[O], 1[S], 64[C],
TYR64CZ1191162[C], 1[S], 28[N], 1[F], 27[O],
HIS65CD24112[N], 2[C],
HIS65CE131117[O], 5[N], 19[C],
HIS65CG8115[C], 3[N],
HIS65NE210118[C], 2[N],
HIS65ND136117[N], 4[O], 25[C],
GLN69CG1111[F],
GLN69NE21111[C],
GLN69CD7111[N], 1[F], 5[C],
GLN69OE124115[N], 1[F], 18[C],
SER74OG1001126[N], 1[F], 22[O], 50[C], 1[S],
PHE75CZ1301131[N], 1[F], 29[O], 1[S], 68[C],
PHE75CE21321169[C], 1[S], 30[O], 1[F], 31[N],
PHE75CD2116111[S], 59[C], 28[N], 1[F], 27[O],
PHE75CG1111126[O], 1[F], 28[N], 55[C], 1[S],
PHE75CD11111127[O], 1[F], 28[N], 1[S], 54[C],
PHE75CE11131128[O], 1[F], 28[N], 55[C], 1[S],
SER76OG1111[O],
VAL77CG123113[N], 1[F], 7[O], 12[C],
PRO84CG391126[C], 8[N], 1[F], 4[O],
PRO84CD15112[N], 1[F], 2[O], 10[C],
PRO85CG9114[C], 4[O], 1[N],
PRO85CD18119[C], 4[O], 5[N],
SER86OG1371125[O], 1[F], 32[N], 78[C], 1[S],
LEU87CD21111[F],
LEU87CG1111[F],
LEU87CD13111[C], 1[N], 1[F],
ASN89ND21111[O],
ILE90CD1661140[C], 19[N], 1[F], 6[O],
ILE90CG12111[C], 1[O],
ASP105OD22112[C],
LEU106CD11111[O],
ASN118OD11051128[N], 1[F], 24[O], 1[S], 51[C],
ASN118CG1001123[O], 1[F], 25[N], 50[C], 1[S],
ASN118ND21001150[C], 1[S], 22[O], 1[F], 26[N],
ASN129ND214116[C], 6[O], 2[N],
ASN129OD124117[O], 6[N], 11[C],
ASN129CG9115[C], 3[O], 1[N],
TRP159CD25114[O], 1[S],
TRP159CG5111[C], 4[O],
TRP159CE331111[S], 10[C], 10[O], 10[N],
TRP159CZ311112[C], 1[S], 5[N], 3[O],
TYR162CD217116[O], 10[C], 1[S],
TYR162CE124117[O], 2[N], 15[C],
TYR162CG221112[C], 10[O],
TYR162CE29116[O], 1[S], 2[C],
TYR162CD130112[N], 8[O], 20[C],
TYR162CZ8113[C], 5[O],
ARG164CD9113[C], 6[O],
ARG164NE9116[O], 3[C],
ARG164CZ6114[O], 2[C],
ARG164CG9116[O], 3[C],
LYS166NZ1111[O],
HIS182CG1201175[C], 1[S], 22[N], 22[O],
HIS182CE11411127[N], 1[F], 29[O], 1[S], 83[C],
HIS182CD21291126[N], 24[O], 78[C], 1[S],
HIS182NE21381180[C], 1[S], 29[O], 1[F], 27[N],
HIS182ND11311125[N], 1[F], 24[O], 1[S], 80[C],
PRO183CG871116[O], 20[N], 1[S], 50[C],
PRO183CD94111[S], 59[C], 16[O], 18[N],
SER184OG851116[O], 14[N], 55[C],
PRO185CD551132[C], 12[N], 10[O],
PRO185CG26113[N], 7[O], 16[C],
LEU186CG37113[O], 6[N], 28[C],
LEU186CD216112[N], 2[O], 12[C],
LEU186CD147116[O], 6[N], 35[C],
SER187OG561141[C], 11[O], 4[N],
ARG190CG3113[C],
ARG190NE11112[O], 9[C],
ARG190CZ15113[O], 12[C],
ARG190CD12112[O], 10[C],
Total = 89



Download csv file of statistical distribution of contacts