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 :C1_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 C1_S1
Complex: 2KC_A_2(4NFN) / Model_26(4NFN/A) = [7.3] Download1074.1523.11MQVDIGNNTVLQNFSSIVSSAEIRQLNDRLQQAYAGAAPAQATAAGHQEGGEPGTVLSQRRVYHNAVEGAAGAPSSHPNVSRLRRRSSLNLSRSSAGSRHSYHHYQGRQHGSTPRSRSGHSQSPEQPALWPQQATLGVSHIAAVTRITTPANSSTAVNNASVPSRANISGIPRILNSHVVQPPHLQQLLAPPQQTPAVFGGIGPSPAPMATVTSTPHRQQGWPDAAQDKGGAASPAGAVDGAPVCAGDNRSKGMFGKEGDGNCRRDEGSGPHGGGDARSRNCNDKPAAAASPKLAHTKIQVGMRLRRWIIINRIGAGSFGETFTAMEVDGPAEEEDSLTVASENMKLLENLPPVEERNEVCIKVEQENKNVLRLEALALKKVQPCPQVVRYLGSGCTNGMNYLVMEKLGSNLAELRRRSQHGTFNIYTTLKAGVSCLTAIRGVHDLGLVHRDIKPSNFVTGLPGTPDHTTCYLIDFGLARRFRRSNGEIRPPRENAGFRGTSRYASVASHHHQELGRVDDLWSLLFMLVEFATGTLPWRKYKEKDDIGRCKEESISPHLVRNLPREFQPFLAHLQTLRYEDEPDYDLLLTLMHRALERRGYPPNKPVEWEIDSSLADSCIDADGAPVVNAGAGAVQGSAAHLRDVGPAPDAAGNGHSIDGNASGRPLQPPPRRAAPLPGAVEMGSRELLHMPLHPDAAQPNSVASRVGSGNGAAGNGATASGYPADALHPHNSGTLRVSEVDIGGSGACQDSMHGNPPVGVDVSVQNRGPRPQGDSVDIPLTTACLAAEGSESPRAQASSGEYDHNEYSLRENGSGAYSPPMAPVSYFNAAVASGADPPGSSPAAGSLANSALEPNNATHWRETAAERNGLKRRSGQQQRENECDIPDITKRGAGRWHQHMVGPTADLDASVAADEQGEAHYGKDGKASSKKKLQCECVVM
Complex: ADP_A_3(4BTJ) / Model_2(4BTJ/A) = [5.2] Download751.957.69MQVDIGNNTVLQNFSSIVSSAEIRQLNDRLQQAYAGAAPAQATAAGHQEGGEPGTVLSQRRVYHNAVEGAAGAPSSHPNVSRLRRRSSLNLSRSSAGSRHSYHHYQGRQHGSTPRSRSGHSQSPEQPALWPQQATLGVSHIAAVTRITTPANSSTAVNNASVPSRANISGIPRILNSHVVQPPHLQQLLAPPQQTPAVFGGIGPSPAPMATVTSTPHRQQGWPDAAQDKGGAASPAGAVDGAPVCAGDNRSKGMFGKEGDGNCRRDEGSGPHGGGDARSRNCNDKPAAAASPKLAHTKIQVGMRLRRWIIINRIGAGSFGETFTAMEVDGPAEEEDSLTVASENMKLLENLPPVEERNEVCIKVEQENKNVLRLEALALKKVQPCPQVVRYLGSGCTNGMNYLVMEKLGSNLAELRRRSQHGTFNIYTTLKAGVSCLTAIRGVHDLGLVHRDIKPSNFVTGLPGTPDHTTCYLIDFGLARRFRRSNGEIRPPRENAGFRGTSRYASVASHHHQELGRVDDLWSLLFMLVEFATGTLPWRKYKEKDDIGRCKEESISPHLVRNLPREFQPFLAHLQTLRYEDEPDYDLLLTLMHRALERRGYPPNKPVEWEIDSSLADSCIDADGAPVVNAGAGAVQGSAAHLRDVGPAPDAAGNGHSIDGNASGRPLQPPPRRAAPLPGAVEMGSRELLHMPLHPDAAQPNSVASRVGSGNGAAGNGATASGYPADALHPHNSGTLRVSEVDIGGSGACQDSMHGNPPVGVDVSVQNRGPRPQGDSVDIPLTTACLAAEGSESPRAQASSGEYDHNEYSLRENGSGAYSPPMAPVSYFNAAVASGADPPGSSPAAGSLANSALEPNNATHWRETAAERNGLKRRSGQQQRENECDIPDITKRGAGRWHQHMVGPTADLDASVAADEQGEAHYGKDGKASSKKKLQCECVVM
Consensus
[pKd Mean = 6.25]		-913
(s=161)		15
(s=7)		MQVDIGNNTVLQNFSSIVSSAEIRQLNDRLQQAYAGAAPAQATAAGHQEGGEPGTVLSQRRVYHNAVEGAAGAPSSHPNVSRLRRRSSLNLSRSSAGSRHSYHHYQGRQHGSTPRSRSGHSQSPEQPALWPQQATLGVSHIAAVTRITTPANSSTAVNNASVPSRANISGIPRILNSHVVQPPHLQQLLAPPQQTPAVFGGIGPSPAPMATVTSTPHRQQGWPDAAQDKGGAASPAGAVDGAPVCAGDNRSKGMFGKEGDGNCRRDEGSGPHGGGDARSRNCNDKPAAAASPKLAHTKIQVGMRLRRWIIINRIGAGSFGETFTAMEVDGPAEEEDSLTVASENMKLLENLPPVEERNEVCIKVEQENKNVLRLEALALKKVQPCPQVVRYLGSGCTNGMNYLVMEKLGSNLAELRRRSQHGTFNIYTTLKAGVSCLTAIRGVHDLGLVHRDIKPSNFVTGLPGTPDHTTCYLIDFGLARRFRRSNGEIRPPRENAGFRGTSRYASVASHHHQELGRVDDLWSLLFMLVEFATGTLPWRKYKEKDDIGRCKEESISPHLVRNLPREFQPFLAHLQTLRYEDEPDYDLLLTLMHRALERRGYPPNKPVEWEIDSSLADSCIDADGAPVVNAGAGAVQGSAAHLRDVGPAPDAAGNGHSIDGNASGRPLQPPPRRAAPLPGAVEMGSRELLHMPLHPDAAQPNSVASRVGSGNGAAGNGATASGYPADALHPHNSGTLRVSEVDIGGSGACQDSMHGNPPVGVDVSVQNRGPRPQGDSVDIPLTTACLAAEGSESPRAQASSGEYDHNEYSLRENGSGAYSPPMAPVSYFNAAVASGADPPGSSPAAGSLANSALEPNNATHWRETAAERNGLKRRSGQQQRENECDIPDITKRGAGRWHQHMVGPTADLDASVAADEQGEAHYGKDGKASSKKKLQCECVVM



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]
ARG313C221[O], 1[C],
ILE314CB3122[O], 9[N], 20[C],
ILE314CD13822[O], 10[N], 25[C],
ILE314CA2522[O], 5[N], 18[C],
ILE314C3224[O], 6[N], 22[C],
ILE314CG13923[O], 10[N], 26[C],
ILE314CG21922[O], 5[N], 12[C],
ILE314N1522[O], 3[N], 10[C],
ILE314O3424[O], 8[N], 22[C],
GLY315O2328[O], 3[N], 10[C], 2[P],
GLY315C34210[O], 5[N], 17[C], 2[P],
GLY315N3225[O], 5[N], 21[C], 1[P],
GLY315CA3829[O], 6[N], 21[C], 2[P],
ALA316CB2127[O], 2[N], 10[C], 2[P],
ALA316O19210[O], 7[C], 2[P],
ALA316CA2429[O], 2[N], 11[C], 2[P],
ALA316N30210[O], 4[N], 14[C], 2[P],
ALA316C1729[O], 6[C], 2[P],
GLY317CA625[O], 1[P],
GLY317C625[O], 1[P],
GLY317N1026[O], 2[C], 2[P],
GLY317O423[O], 1[P],
SER318OG524[O], 1[P],
SER318CB725[O], 2[P],
SER318N725[O], 2[P],
SER318CA625[O], 1[P],
SER318O1027[O], 1[C], 2[P],
SER318C725[O], 2[P],
PHE319CA524[O], 1[P],
PHE319CG423[O], 1[P],
PHE319C423[O], 1[P],
PHE319CD2524[O], 1[P],
PHE319O322[O], 1[P],
PHE319CZ121[O],
PHE319N524[O], 1[P],
PHE319CD1121[O],
PHE319CE2322[O], 1[P],
PHE319CB524[O], 1[P],
GLY320O1126[O], 3[C], 2[P],
GLY320CA423[O], 1[P],
GLY320C625[O], 1[P],
GLY320N524[O], 1[P],
GLU321CA724[O], 2[C], 1[P],
GLU321C2127[O], 11[C], 2[P],
GLU321CG121[O],
GLU321CB121[O],
GLU321O1726[O], 8[C], 2[P],
GLU321N423[O], 1[P],
THR322N2827[O], 4[N], 14[C], 2[P],
THR322CG253210[O], 11[N], 29[C], 2[P],
THR322C2923[O], 5[N], 20[C],
THR322CA3827[O], 6[N], 22[C], 2[P],
THR322OG152211[O], 10[N], 28[C], 2[P],
THR322O2423[O], 5[N], 16[C],
THR322CB53210[O], 11[N], 29[C], 2[P],
PHE323O2721[O], 9[N], 16[C],
PHE323N2321[O], 5[N], 16[C],
PHE323C2321[O], 7[N], 14[C],
PHE323CA821[O], 4[C], 2[N],
THR324CB724[C], 3[N],
THR324CA825[C], 3[N],
THR324CG2322[C], 1[N],
THR324N826[C], 2[N],
THR324OG11725[N], 12[C],
VAL340CA321[C], 2[N],
VAL340C1026[C], 3[N],
VAL340CB121[B],
VAL340CG2121[B],
VAL340O925[C], 3[N],
ALA341O1429[C], 4[N],
ALA341CA18213[C], 4[N],
ALA341N1429[C], 4[N],
ALA341C15210[C], 4[N],
ALA341CB2121[O], 14[C], 5[N],
MET345C1121[O], 7[C], 2[N],
MET345N15210[C], 4[N],
MET345CA1027[C], 2[N],
MET345CB322[C],
MET345CG221[C],
MET345O1027[C], 2[N],
LYS346CG1021[O], 1[N], 7[C],
LYS346CB1121[O], 7[C], 2[N],
LYS346CE1121[O], 2[N], 7[C],
LYS346C821[O], 6[C],
LYS346O524[C],
LYS346NZ1321[O], 2[N], 9[C],
LYS346CD1321[O], 9[C], 2[N],
LYS346CA921[O], 6[C], 1[N],
LYS346N1121[O], 7[C], 2[N],
LEU347N524[C],
LEU347CA121[B],
VAL360CA322[N], 1[C],
VAL360C623[N], 3[C],
VAL360O623[N], 3[C],
VAL360CB121[N],
CYS361CB1221[O], 5[N], 6[C],
CYS361O823[N], 5[C],
CYS361CA1025[C], 5[N],
CYS361C1025[C], 5[N],
CYS361SG2125[O], 5[N], 10[C], 1[P],
CYS361N824[C], 4[N],
ILE362O422[C], 2[N],
ILE362N1025[C], 5[N],
ILE362C522[N], 3[C],
ILE362CA422[C], 2[N],
LYS363C121[O],
LYS363CA823[O], 1[N], 3[C], 1[P],
LYS363CD1828[O], 3[N], 5[C], 2[P],
LYS363CB1425[O], 3[N], 4[C], 2[P],
LYS363CE1628[O], 2[N], 4[C], 2[P],
LYS363N521[O], 2[N], 2[C],
LYS363CG1427[O], 2[N], 3[C], 2[P],
LYS363NZ1728[O], 2[N], 5[C], 2[P],
VAL364O222[O],
VAL371CG2322[O], 1[P],
VAL371CB121[O],
LEU372CD2823[O], 4[C],
LEU372CD1221[C],
LEU372CG321[O], 1[C],
GLU375OE12128[O], 7[C], 3[N], 2[P],
GLU375CB522[O], 3[C],
GLU375CG1023[O], 6[C],
GLU375CD1625[O], 6[C], 2[N], 2[P],
GLU375OE21726[O], 1[N], 7[C], 2[P],
GLU375CA321[O], 2[C],
GLU375C221[O], 1[C],
GLU375O221[O], 1[C],
LEU379CB121[C],
LEU379CD2524[C],
LEU379CG322[C],
LEU379CD1322[C],
VAL389CA624[N], 2[C],
VAL389CB1427[C], 6[N],
VAL389CG124214[C], 9[N],
VAL389CG217210[C], 6[N],
VAL389N221[C], 1[N],
VAL389C121[N],
ARG390O221[N], 1[B],
ARG390N121[N],
LEU392CD1121[B],
GLY393O121[B],
TYR402C121[B],
TYR402CA121[B],
TYR402O121[B],
LEU403N322[C],
LEU403C524[C],
LEU403CB621[O], 4[C],
LEU403CG621[O], 4[C],
LEU403CD1621[O], 4[C],
LEU403CD2921[O], 6[C], 1[N],
LEU403CA423[C],
LEU403O726[C],
VAL404CG1121[B],
VAL404CB221[C],
VAL404C523[C], 1[N],
VAL404CG2121[B],
VAL404N423[C],
VAL404CA423[C],
VAL404O423[C],
MET405C1528[C], 6[N],
MET405CB17210[C], 6[N],
MET405SD2823[O], 14[C], 9[N], 1[P],
MET405CE3222[O], 19[C], 9[N], 1[P],
MET405N1223[N], 8[C],
MET405O18210[C], 7[N],
MET405CA1428[C], 5[N],
MET405CG2521[O], 14[C], 9[N],
GLU406O26216[C], 9[N],
GLU406C20211[C], 8[N],
GLU406CD121[N],
GLU406CG523[N], 2[C],
GLU406CB624[N], 2[C],
GLU406OE1121[N],
GLU406N1124[N], 6[C],
GLU406CA1125[N], 5[C],
LYS407C19210[C], 9[N],
LYS407CB18210[C], 8[N],
LYS407N18210[C], 7[N],
LYS407CA22213[C], 9[N],
LYS407CE1726[N], 11[C],
LYS407CG20211[C], 9[N],
LYS407O1526[N], 9[C],
LYS407CD1626[N], 10[C],
LYS407NZ1326[N], 7[C],
LEU408CB2521[O], 9[N], 15[C],
LEU408CG20211[C], 9[N],
LEU408N2429[N], 15[C],
LEU408O2421[O], 9[N], 14[C],
LEU408C2321[O], 8[N], 14[C],
LEU408CA2129[N], 12[C],
LEU408CD220212[C], 8[N],
LEU408CD11828[N], 10[C],
GLY409O2823[O], 8[N], 17[C],
GLY409CA1721[O], 6[N], 10[C],
GLY409C1821[O], 6[N], 11[C],
GLY409N2021[O], 7[N], 12[C],
SER410CA1222[O], 3[N], 7[C],
SER410C1222[O], 3[N], 7[C],
SER410N1121[O], 4[N], 6[C],
SER410OG121[O],
SER410CB321[O], 1[N], 1[C],
SER410O1122[O], 2[N], 7[C],
ASN411C422[O], 2[C],
ASN411ND22725[O], 3[N], 18[C], 1[P],
ASN411CB2825[O], 5[N], 18[C],
ASN411N1423[O], 3[N], 8[C],
ASN411OD1923[O], 6[C],
ASN411CA1423[O], 2[N], 9[C],
ASN411O422[O], 2[C],
ASN411CG2325[O], 3[N], 15[C],
LEU412N422[O], 2[C],
LEU412CA121[O],
ALA413CA121[O],
ALA413N222[O],
ALA413CB222[O],
GLU414OE2221[O], 1[C],
GLU414CD221[O], 1[C],
GLU414CA121[O],
GLU414OE1723[O], 1[N], 3[C],
GLU414CB322[O], 1[C],
GLU414N222[O],
GLU414CG121[O],
HIS450CE1221[O], 1[N],
HIS450NE2322[O], 1[N],
ASP452CB322[O], 1[N],
ASP452CG624[O], 1[N], 1[P],
ASP452OD1322[O], 1[N],
ASP452O423[O], 1[N],
ASP452OD21126[O], 1[N], 2[C], 2[P],
LYS454CD924[O], 1[N], 3[C], 1[P],
LYS454O522[O], 1[N], 2[C],
LYS454NZ1627[O], 1[N], 6[C], 2[P],
LYS454CG824[O], 1[N], 3[C],
LYS454CE2028[O], 1[N], 9[C], 2[P],
PRO455C622[O], 4[C],
PRO455CA121[O],
PRO455O723[O], 4[C],
SER456O3829[O], 7[N], 20[C], 2[P],
SER456OG2328[O], 2[N], 11[C], 2[P],
SER456C2928[O], 3[N], 16[C], 2[P],
SER456N1123[O], 1[N], 7[C],
SER456CA2127[O], 2[N], 11[C], 1[P],
SER456CB2328[O], 2[N], 11[C], 2[P],
ASN457ND22329[O], 2[N], 10[C], 2[P],
ASN457CG2629[O], 3[N], 12[C], 2[P],
ASN457OD137211[O], 5[N], 19[C], 2[P],
ASN457N2528[O], 3[N], 12[C], 2[P],
ASN457CA2728[O], 5[N], 12[C], 2[P],
ASN457CB2127[O], 2[N], 10[C], 2[P],
ASN457C2226[O], 4[N], 11[C], 1[P],
ASN457O1424[O], 2[N], 7[C], 1[P],
PHE458N1523[O], 2[N], 9[C], 1[P],
PHE458C1123[O], 2[N], 6[C],
PHE458O1123[O], 2[N], 6[C],
PHE458CA723[O], 4[C],
VAL459CB3124[O], 9[N], 18[C],
VAL459O523[N], 2[C],
VAL459CG13323[O], 10[N], 20[C],
VAL459CA2222[O], 7[N], 13[C],
VAL459CG23525[O], 10[N], 19[C], 1[P],
VAL459C924[N], 5[C],
VAL459N2123[O], 6[N], 12[C],
THR460O824[N], 4[C],
THR460C221[C], 1[N],
THR460N321[C], 2[N],
LEU462CG121[N],
LEU462CD2422[C], 2[N],
TYR472CG523[N], 2[C],
TYR472O522[N], 3[C],
TYR472CD1222[N],
TYR472CD2121[N],
TYR472CB724[N], 3[C],
LEU473O1021[O], 5[C], 4[N],
LEU473C721[O], 3[C], 3[N],
ILE474CG24928[O], 11[N], 29[C], 1[P],
ILE474CB5129[O], 11[N], 29[C], 2[P],
ILE474N2524[O], 7[N], 13[C], 1[P],
ILE474C3828[O], 9[N], 19[C], 2[P],
ILE474CD153211[O], 11[N], 29[C], 2[P],
ILE474O2727[O], 5[N], 13[C], 2[P],
ILE474CA3826[O], 9[N], 22[C], 1[P],
ILE474CG153211[O], 11[N], 29[C], 2[P],
ASP475C2027[O], 2[N], 9[C], 2[P],
ASP475CA3428[O], 5[N], 18[C], 2[P],
ASP475CG3529[O], 5[N], 19[C], 2[P],
ASP475OD23529[O], 4[N], 20[C], 2[P],
ASP475N4128[O], 9[N], 21[C], 2[P],
ASP475OD12728[O], 3[N], 14[C], 2[P],
ASP475O1626[O], 1[N], 7[C], 2[P],
ASP475CB3829[O], 6[N], 21[C], 2[P],
PHE476CD2622[O], 4[C],
PHE476CZ121[O],
PHE476CB421[O], 3[C],
PHE476CG421[O], 3[C],
PHE476CE2321[O], 2[C],
PHE476O221[O], 1[C],
PHE476N1625[O], 2[N], 7[C], 2[P],
PHE476CD1221[O], 1[C],
PHE476C623[O], 3[C],
PHE476CE1121[O],
PHE476CA623[O], 3[C],
GLY477CA723[O], 1[N], 3[C],
GLY477O121[O],
GLY477C222[O],
GLY477N924[O], 1[N], 3[C], 1[P],
LEU478CG222[O],
LEU478N222[O],
LEU478CD1322[O], 1[N],
THR501OG1221[O], 1[N],
Total = 309



Download csv file of statistical distribution of contacts