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 :C2_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 C2_S1
Complex: 6CR_A_2(4DAE) / Model_16(4DAE/A) = [5.5] Download741.927.28MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
Complex: NOS_Q_17(1PR0) / Model_65(1PR0/C) = [5.2] Download574.316.70MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
Complex: 2FA_B_4(4DAN) / Model_28(4DAN/B) = [5.1] Download702.057.28MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
Complex: ADN_M_13(2AC7) / Model_21(2AC7/B) = [5.1] Download823.746.76MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
Complex: MDR_O_15(1PR2) / Model_60(1PR2/B) = [5.1] Download620.059.47MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
Consensus
[pKd Mean = 5.20]		-692
(s=88)		7
(s=1)		MSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE



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]
ARG24CZ16178[O], 8[C],
THR62OG129178[C], 21[O],
MET64CE1101763[C], 47[O],
MET64SD1881758[O], 30[N], 100[C],
MET64CG1661758[O], 23[N], 85[C],
ARG87CZ1651727[N], 1[B], 43[O], 94[C],
ARG87NE1161763[C], 43[O], 10[N],
ARG87CD591732[C], 27[O],
ARG87CG24172[C], 22[O],
THR90CG21751732[N], 1[B], 42[O], 100[C],
THR90OG1296171[S], 63[O], 1[B], 70[N], 160[C],
CYS91SG1541783[C], 14[O], 1[S], 54[N], 1[B],
LEU94CD114174[O], 7[N], 3[C],
LEU94CD247171[S], 1[F], 5[O], 21[N], 19[C],
LEU94CG31171[S], 5[O], 14[N], 11[C],
LEU154CD27175[N], 1[F], 1[C],
LEU154CG5171[C], 1[F], 3[N],
SER155OG101710[O],
GLU156OE164171[O], 2[F], 32[N], 29[C],
GLU156CG1201766[C], 2[F], 5[O], 47[N],
GLU156OE265174[O], 2[F], 27[N], 32[C],
GLU156CD831736[C], 43[N], 2[F], 2[O],
SER158OG1171[N],
PHE159CG29717165[C], 2[F], 48[O], 1[S], 80[N],
PHE159CE128517150[C], 1[B], 80[N], 1[S], 50[O], 2[F],
PHE159CD12911749[O], 2[F], 1[S], 80[N], 1[B], 157[C],
PHE159CE228417151[C], 1[S], 2[F], 50[O], 80[N],
PHE159CD22821780[N], 1[S], 2[F], 49[O], 150[C],
PHE159CZ29017165[C], 80[N], 1[B], 40[O], 2[F], 1[S],
TYR160CD25171[C], 1[O], 3[N],
TYR160CZ6176[O],
TYR160CE27174[O], 2[N], 1[C],
TYR160CD11171[C],
TYR160CG2171[N], 1[O],
TYR160CE14173[O], 1[C],
LYS161CE16177[C], 9[N],
LYS161CD181710[N], 8[C],
LYS161CG15177[N], 8[C],
LYS161NZ13177[N], 6[C],
THR165CG21171[N],
THR165OG13171[O], 2[N],
THR167CG220171[F], 2[O], 12[N], 5[C],
THR167OG11171[O],
PHE168CD2171710[N], 2[O], 1[S], 4[C],
PHE168CZ341719[C], 12[N], 1[S], 2[O],
PHE168CD14173[N], 1[C],
PHE168CE2331718[C], 1[S], 2[O], 12[N],
PHE168CE120172[O], 1[S], 12[N], 5[C],
PHE168CG2171[N], 1[C],
VAL178CG21791794[C], 2[F], 10[O], 1[S], 71[N],
VAL178CG1216171[S], 15[O], 2[F], 80[N], 118[C],
GLU179OE1151171[F], 37[O], 32[N], 81[C],
GLU179CD1741738[N], 40[O], 2[F], 94[C],
GLU179OE21441776[C], 1[F], 32[O], 35[N],
GLU179CG261172[F], 43[O], 70[N], 1[B], 145[C],
MET180SD31017165[C], 2[F], 63[O], 1[S], 79[N],
MET180CG3111763[O], 2[F], 1[S], 80[N], 165[C],
MET180CE2501754[N], 58[O], 2[F], 136[C],
GLU181OE1221172[F], 58[O], 1[B], 38[N], 122[C],
GLU181CG1121768[C], 43[O], 1[N],
GLU181CD18717101[C], 1[F], 53[O], 32[N],
GLU181OE22181736[N], 58[O], 2[F], 122[C],
SER198OG6176[O],
MET200CG611737[C], 12[N], 12[O],
MET200SD1311775[C], 34[N], 22[O],
MET200CE28179[O], 6[N], 13[C],
THR201OG16174[C], 1[B], 1[N],
VAL202CG115172[C], 2[O], 11[N],
SER203OG262171[B], 76[N], 1[S], 1[F], 42[O], 140[C],
ASP204OD21531756[N], 1[S], 13[O], 83[C],
ASP204CG1581715[O], 1[S], 60[N], 1[B], 81[C],
ASP204OD11811794[C], 1[S], 1[F], 17[O], 1[B], 67[N],
LEU206CG1181763[C], 46[N], 6[O], 2[F], 1[S],
LEU206CD11211763[C], 49[N], 1[S], 6[O], 2[F],
LEU206CD21381760[N], 1[S], 2[F], 6[O], 69[C],
GLU210CD1171[O],
GLU210OE14171[C], 1[O], 2[N],
GLU211CG2171[N], 1[C],
GLU211OE2201713[N], 2[O], 5[C],
GLU211CD5172[N], 1[S], 2[C],
GLU211OE110175[C], 1[S], 4[N],
THR212OG12171[N], 1[C],
GLU216CG4172[C], 2[O],
GLU216CD9172[O], 1[N], 6[C],
GLU216OE29172[O], 1[N], 6[C],
GLU216OE112179[C], 1[N], 2[O],
ARG217CZ10173[O], 4[N], 3[C],
ARG217CD1171[B],
ARG217NE2171[C], 1[O],
PHE221CE11171[C],
PHE221CZ2172[C],
PHE221CE22171[C], 1[N],
Total = 92



Download csv file of statistical distribution of contacts