Binding Site Information :
Doc...
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 :C1_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 C1_S1
Complex: 7DT_A_3(5EXW) / Model_11(5EXW/A) = [9.5] Download922.562.11MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
Complex: ANP_A_3(3LDO) / Model_18(3LDO/A) = [9.3] Download923.784.05MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
Complex: ATP_A_3(5TKY) / Model_31(5TKY/A) = [8.9] Download747.620.68MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
Complex: ACP_A_3(5F2R) / Model_15(5F2R/A) = [8.5] Download888.822.06MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
Complex: ADP_A_2(6EOF) / Model_40(6EOF/A) = [7.6] Download1009.942.29MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL
Consensus
[pKd Mean = 8.76]
-898
(s=85)
2
(s=1)
MKLSLVAAMLLLLSAARAEEEDKKEDVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLIGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKEFFNGKEPSRGINPDEAVAYGAAVQAGVLSGDQDTGDLVLLDVCPLTLGIETVGGVMTKLIPRNTVVPTKKSQIFSTASDNQPTVTIKVYEGERPLTKDNHLLGTFDLTGIPPAPRGVPQIEVTFEIDVNGILRVTAEDKGTGNKNKITITNDQNRLTPEEIERMVNDAEKFAEEDKKLKERIDTRNELESYAYSLKNQIGDKEKLGGKLSSEDKETMEKAVEEKIEWLESHQDADIEDFKAKKKELEEIVQPIISKLYGSAGPPPTGEEDTAEKDEL



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]
ASP34OD263716[P], 45[O], 1[N], 1[C],
ASP34CG58716[P], 40[O], 1[N], 1[C],
ASP34OD15971[N], 41[O], 16[P], 1[C],
LEU35CG272[O],
THR37CG25074[C], 10[P], 35[O], 1[N],
THR37OG15172[C], 12[P], 36[O], 1[N],
THR38CG2111729[C], 16[P], 64[O], 2[N],
THR38OG1131738[C], 16[P], 73[O], 4[N],
TYR39CE1139755[C], 12[P], 59[O], 13[N],
TYR39CE2115711[P], 45[O], 9[N], 50[C],
TYR39CD211979[N], 53[O], 12[P], 45[C],
TYR39CZ126755[C], 11[P], 46[O], 14[N],
TYR39CD1136714[P], 62[O], 12[N], 48[C],
TYR39CG12878[N], 60[O], 14[P], 46[C],
SER40OG2676[P], 20[O],
CYS41SG373[O],
ASN59ND2474[C],
ASN59OD1877[C], 1[N],
ASN59CG777[C],
ILE61CD1113753[C], 9[P], 40[O], 11[N],
ILE61CG25979[P], 30[O], 4[N], 16[C],
ILE61CG17577[P], 24[O], 8[N], 36[C],
PRO63CD171[C],
SER64OG3377[P], 26[O],
ASP78OD1474[C],
LYS81NZ33710[O], 23[C],
LYS81CD171[C],
LYS81CE1277[C], 5[O],
ASP94OD11072[P], 8[O],
ASP94OD2575[O],
ASP94CG272[O],
LYS96CE3971[C], 10[P], 27[O], 1[N],
LYS96CD4071[N], 28[O], 10[P], 1[C],
LYS96CG2075[P], 14[O], 1[C],
LYS96NZ4471[N], 32[O], 10[P], 1[C],
ARG97CD171[O],
ARG97CG373[O],
ARG97NE575[O],
ARG97CZ1072[P], 8[O],
THR171OG1676[O],
PRO173CD1072[P], 8[O],
PRO173CG1473[P], 10[O], 1[C],
TYR175CE1171[O],
TYR175CZ371[P], 2[O],
TYR175CE2372[O], 1[P],
TYR175CD2171[O],
PHE176CZ272[O],
PHE176CE1373[O],
GLU201OE23871[N], 26[O], 10[P], 1[C],
GLU201CD38710[P], 26[O], 1[N], 1[C],
GLU201CG18715[O], 2[P], 1[C],
GLU201OE14471[C], 1[N], 31[O], 11[P],
ASP224OD16973[C], 1[N], 49[O], 16[P],
ASP224CG5071[C], 14[P], 34[O], 1[N],
ASP224OD246714[P], 30[O], 1[N], 1[C],
LEU225CG22715[O], 7[C],
LEU225CD1373[O],
THR229OG15771[N], 40[O], 14[P], 2[C],
THR229CG23671[C], 9[P], 25[O], 1[N],
ASP231OD1971[P], 7[O], 1[C],
ASP231OD22476[P], 16[O], 1[N], 1[C],
ASP231CG1471[C], 3[P], 9[O], 1[N],
GLU256OE125712[C], 11[O], 2[P],
GLU256OE251724[C], 1[P], 26[O],
GLU256CD47726[C], 1[P], 20[O],
GLU256CG58734[C], 24[O],
PHE258CE247725[C], 15[O], 7[N],
PHE258CG2279[O], 7[N], 6[C],
PHE258CD273740[C], 12[N], 21[O],
ASP259CG50727[C], 14[O], 9[N],
ASP259OD173741[C], 18[O], 14[N],
ASP259OD264731[C], 20[O], 13[N],
ARG290CZ272[C],
ARG290CD171[C],
ARG290NE171[C],
GLU293CD133782[C], 22[O], 29[N],
GLU293OE2140781[C], 26[O], 33[N],
GLU293OE1127727[N], 23[O], 77[C],
GLU293CG110721[N], 20[O], 69[C],
LYS294NZ978[C], 1[N],
LYS294CE777[C],
LYS294CG777[C],
LYS294CD474[C],
LYS296NZ130773[C], 28[O], 29[N],
LYS296CE131734[N], 22[O], 75[C],
LYS296CD120721[O], 34[N], 65[C],
LYS296CG111758[C], 20[O], 33[N],
ARG297CZ122770[C], 1[P], 16[O], 35[N],
ARG297CD136779[C], 22[O], 35[N],
ARG297CG132722[O], 35[N], 75[C],
ARG297NE132735[N], 21[O], 76[C],
SER300OG77744[C], 33[N],
SER301OG21712[N], 9[C],
PHE327CD1272[C],
PHE327CE221714[N], 7[C],
PHE327CE11777[C], 10[N],
PHE327CG171[C],
PHE327CD21275[N], 7[C],
PHE327CZ25711[C], 14[N],
VAL362CG13071[C], 10[P], 18[O], 1[N],
VAL362CG2271[P], 1[O],
SER365OG156728[N], 49[O], 6[P], 73[C],
THR366CG2272[O],
THR366OG11077[O], 1[N], 2[C],
ARG367CG86734[N], 7[O], 45[C],
ARG367NE108754[C], 18[O], 35[N], 1[P],
ARG367CZ9371[P], 9[O], 34[N], 49[C],
ARG367CD105755[C], 35[N], 15[O],
ILE368CG233714[N], 19[C],
ILE368CG190746[C], 33[N], 11[O],
ILE368CD199748[C], 20[O], 31[N],
PRO369CG977[N], 2[C],
PRO369CD34720[N], 14[C],
ILE371CG1171[C],
GLN372OE1272[N],
ASN389OD1873[C], 3[N], 2[O],
ASN389ND2472[C], 2[N],
ASN389CG171[C],
PRO390CG43721[C], 13[N], 8[O], 1[P],
PRO390CD975[C], 4[N],
ASP391OD111677[P], 31[O], 21[N], 57[C],
ASP391CG131764[C], 7[P], 36[O], 24[N],
ASP391OD214377[P], 37[O], 30[N], 69[C],
GLU392CG474[O],
VAL394CG218716[O], 2[P],
VAL394CG110710[O],
Total = 126



Download csv file of statistical distribution of contacts