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: PAO_D_4(1OTH) / Model_17(1OTH/A) = [7.4] Download526.1824.32MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV
Complex: PSQ_F_6(1DUV) / Model_33(1DUV/I) = [6.7] Download401.3824.32MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV
Complex: PUW_B_9(4A8H) / Model_69(4A8H/B) = [6.0] Download419.2816.00MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV
Complex: CP_A_4(4JFR) / Model_4(4JFR/A) = [4.7] Download193.9822.86MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV
Complex: CIR_C_16(4JQO) / Model_25(4JQO/C) = [3.7] Download419.4324.86MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV
Consensus
[pKd Mean = 5.70]		-392
(s=108)		22
(s=3)		MTNSVFQGRSFLAEKDFTRAELEYLIGLSAHLKDLKKRNIQHHYLAGKNIALLFEKTSTRTRAAFTTAAIDLGAHPEYLGANDIQLGKKESTEDTAKVLGRMFDGIEFRGFSQRMVEELAEFSGVPVWNGLTDEWHPTQMLADYLTVQENFGRLEGLTLVYCGDGRNNVANSLLVTGAILGVNVHIFSPKELFPEKEIVELAEGFAKESGAHVLITEDADEAVKDADVLYTDVWVSMGEEDKFAERVALLKPYQVNMDLVKKAGNENLIFLHCLPAFHDTHTVYGKDVAEKFGVEEMEVTDEVFRSKYARHFDQAENRMHTIKAVMAATLGNLYIPKV



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]
PHE54CD2951[S], 2[P], 6[O],
PHE54CZ951[S], 5[O], 3[P],
PHE54CD1351[P], 2[O],
PHE54CE21651[S], 2[P], 13[O],
PHE54CG353[O],
PHE54CE1857[O], 1[P],
LYS56CD1356[O], 7[C],
LYS56CE956[O], 3[C],
LYS56CG953[C], 6[O],
LYS56NZ1759[C], 6[O], 2[N],
THR57CG2252[O],
THR57OG12351[S], 2[N], 15[O], 3[P], 2[C],
SER58OG42518[O], 4[P], 11[C], 1[S], 8[N],
THR59CG22053[P], 2[C], 13[O], 1[S], 1[N],
THR59OG12052[C], 3[P], 13[O], 1[N], 1[S],
ARG60CG3951[S], 8[N], 4[P], 8[C], 18[O],
ARG60NE4651[S], 8[N], 18[O], 4[P], 15[C],
ARG60CD4458[N], 1[S], 13[C], 4[P], 18[O],
ARG60CZ4458[N], 1[S], 18[O], 13[C], 4[P],
THR61OG14651[S], 8[N], 4[P], 15[C], 18[O],
THR61CG23858[N], 1[S], 18[O], 7[C], 4[P],
ARG62CG454[O],
GLU107OE2151[O],
ARG109NE5758[N], 1[S], 23[O], 21[C], 4[P],
ARG109CD47522[O], 4[P], 15[C], 1[S], 5[N],
ARG109CZ62525[C], 4[P], 24[O], 8[N], 1[S],
ARG109CG1951[S], 14[O], 3[P], 1[C],
LEU131CD252523[C], 2[P], 19[O], 8[N],
LEU131CG62520[O], 4[P], 25[C], 1[S], 12[N],
LEU131CD161520[O], 3[P], 25[C], 1[S], 12[N],
ASP133OD1855[O], 3[C],
ASP133CG353[O],
HIS136CD262512[N], 1[S], 25[C], 4[P], 20[O],
HIS136CG57525[C], 3[P], 17[O], 12[N],
HIS136NE26451[S], 12[N], 4[P], 25[C], 22[O],
HIS136CE15359[N], 1[S], 19[O], 20[C], 4[P],
HIS136ND151517[O], 4[P], 20[C], 1[S], 9[N],
THR138OG11554[C], 1[P], 7[O], 3[N],
GLN139CD42511[O], 4[P], 18[C], 1[S], 8[N],
GLN139NE23958[N], 12[O], 16[C], 3[P],
GLN139OE14052[P], 17[C], 12[O], 1[S], 8[N],
GLN139CG3356[O], 18[C], 1[P], 8[N],
ASP143OD2353[N],
ASP143OD1353[N],
TYR161CE1353[N],
TYR161CZ353[N],
ASP164OD2853[C], 1[O], 4[N],
ASP164CG454[N],
ASN167OD12053[O], 13[C], 4[N],
ASN167CG2456[O], 14[C], 4[N],
ASN167ND226516[C], 6[O], 4[N],
ASN168CG3658[N], 20[C], 8[O],
ASN168OD13858[N], 9[O], 21[C],
ASN168ND24058[N], 21[C], 11[O],
VAL169CG12658[N], 17[C], 1[O],
VAL169CG247511[O], 1[P], 24[C], 11[N],
TYR230CE1151[C],
TYR230CZ453[N], 1[C],
ASP232OD144511[N], 8[O], 24[C], 1[P],
ASP232OD239510[N], 7[O], 22[C],
ASP232CG38521[C], 6[O], 11[N],
VAL233CG126517[C], 4[O], 5[N],
VAL233CG22957[N], 5[O], 17[C],
VAL235CG1353[O],
VAL235CG2251[C], 1[N],
SER236OG25515[C], 6[O], 4[N],
MET237CE52520[O], 19[C], 3[P], 9[N], 1[S],
MET237SD5051[S], 7[N], 3[P], 19[C], 20[O],
MET237CG3359[O], 15[C], 1[P], 7[N], 1[S],
GLU239CD1252[N], 6[O], 4[C],
GLU239OE11054[O], 4[C], 2[N],
GLU239CG956[O], 3[C],
GLU239OE21054[O], 4[C], 2[N],
GLU240OE2151[O],
HIS272CE126511[N], 15[C],
HIS272ND121514[C], 7[N],
CYS273SG57516[O], 4[P], 25[C], 12[N],
LEU274CG2253[P], 6[C], 5[O], 8[N],
LEU274CD11455[O], 4[C], 1[P], 4[N],
LEU274CD2652[C], 4[N],
PRO275CD66524[O], 25[C], 4[P], 12[N], 1[S],
PRO275CG61525[C], 4[P], 21[O], 10[N], 1[S],
GLN314NE2252[N],
GLN314OE1251[N], 1[C],
GLN314CG353[N],
GLN314CD353[N],
ARG318CD33511[O], 9[C], 4[P], 8[N], 1[S],
ARG318CZ4351[S], 8[N], 18[O], 4[P], 12[C],
ARG318NE3758[N], 1[S], 14[O], 10[C], 4[P],
ARG318CG3351[S], 8[N], 4[P], 6[C], 14[O],
ILE322CD1656[O],
Total = 91



Download csv file of statistical distribution of contacts