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 :C3_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 C3_S1
Complex: ATP_B_5(4QC2) / Model_24(4QC2/B) = [7.5] Download1285.1811.63MRKPMIDSKAVVQAHNLFMTFKAENKKSADISAIVDLNMQIKKGELTALVGPDGAGKTTLLRLIAGLYKASSGSLHVLGLDIEKHPQVVQDRISYMPQRFGLYEDLSVQENLNLYADLHGVPKNVRNQRFKRLLEITDLTQFTQRLAGQLSGGMKQKLGLACTLVRSPELLLLDEPSVGVDPLSRRDLWIIIEQLVQEENLSVIISTAYMDEAEKCAYVYIMHEGKILRQGSPEQLKALVHEQTWQIKPSEQIKPRIVQAQLLGNSGEIIDAVPRGEQVNFISRQKELSTNILPLGLVANRRPPELEDAFMMLLQQNQKQQISISQQTFRSEQNNNSQSDQAVIVVKDLVRTFGDFTAVANTSFTVQRGEIFGLLGPNGAGKTTTFRMLCGLLPASSGYLEVAGKNLRTARAEARAKVGYVSQKFALYSNLTVLENLKFFGGAYGLSGKKLDQQIDKALQQYDLKPQIKSGDLPVGYKQRLSMAAALLHEPEILFLDEPTSGIDPLARHSFWYSIGKLANQGITIIITTHFMEEAEYCDRIAIQDAGKLLALGSPQQVRELASKDKHIVDMNEAFIAIVEQARALRHAG
Complex: ADP_A_3(4P31) / Model_11(4P31/A) = [6.3] Download886.0014.44MRKPMIDSKAVVQAHNLFMTFKAENKKSADISAIVDLNMQIKKGELTALVGPDGAGKTTLLRLIAGLYKASSGSLHVLGLDIEKHPQVVQDRISYMPQRFGLYEDLSVQENLNLYADLHGVPKNVRNQRFKRLLEITDLTQFTQRLAGQLSGGMKQKLGLACTLVRSPELLLLDEPSVGVDPLSRRDLWIIIEQLVQEENLSVIISTAYMDEAEKCAYVYIMHEGKILRQGSPEQLKALVHEQTWQIKPSEQIKPRIVQAQLLGNSGEIIDAVPRGEQVNFISRQKELSTNILPLGLVANRRPPELEDAFMMLLQQNQKQQISISQQTFRSEQNNNSQSDQAVIVVKDLVRTFGDFTAVANTSFTVQRGEIFGLLGPNGAGKTTTFRMLCGLLPASSGYLEVAGKNLRTARAEARAKVGYVSQKFALYSNLTVLENLKFFGGAYGLSGKKLDQQIDKALQQYDLKPQIKSGDLPVGYKQRLSMAAALLHEPEILFLDEPTSGIDPLARHSFWYSIGKLANQGITIIITTHFMEEAEYCDRIAIQDAGKLLALGSPQQVRELASKDKHIVDMNEAFIAIVEQARALRHAG
Consensus
[pKd Mean = 6.90]		-1085
(s=199)		13
(s=1)		MRKPMIDSKAVVQAHNLFMTFKAENKKSADISAIVDLNMQIKKGELTALVGPDGAGKTTLLRLIAGLYKASSGSLHVLGLDIEKHPQVVQDRISYMPQRFGLYEDLSVQENLNLYADLHGVPKNVRNQRFKRLLEITDLTQFTQRLAGQLSGGMKQKLGLACTLVRSPELLLLDEPSVGVDPLSRRDLWIIIEQLVQEENLSVIISTAYMDEAEKCAYVYIMHEGKILRQGSPEQLKALVHEQTWQIKPSEQIKPRIVQAQLLGNSGEIIDAVPRGEQVNFISRQKELSTNILPLGLVANRRPPELEDAFMMLLQQNQKQQISISQQTFRSEQNNNSQSDQAVIVVKDLVRTFGDFTAVANTSFTVQRGEIFGLLGPNGAGKTTTFRMLCGLLPASSGYLEVAGKNLRTARAEARAKVGYVSQKFALYSNLTVLENLKFFGGAYGLSGKKLDQQIDKALQQYDLKPQIKSGDLPVGYKQRLSMAAALLHEPEILFLDEPTSGIDPLARHSFWYSIGKLANQGITIIITTHFMEEAEYCDRIAIQDAGKLLALGSPQQVRELASKDKHIVDMNEAFIAIVEQARALRHAG



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]
ARG351CG1024[C], 3[N], 3[O],
ARG351CZ623[C], 3[N],
ARG351NE1125[N], 6[C],
ARG351O222[O],
THR352O1428[C], 6[N],
THR352CA422[O], 1[N], 1[C],
THR352C1829[C], 7[N], 2[O],
PHE353O1922[O], 7[N], 10[C],
PHE353CD142210[O], 20[C], 2[P], 10[N],
PHE353CZ42210[N], 20[C], 2[P], 10[O],
PHE353CE144212[O], 10[N], 20[C], 2[P],
PHE353CA2422[O], 10[N], 12[C],
PHE353CD229216[C], 10[N], 3[O],
PHE353CB3124[O], 17[C], 10[N],
PHE353C1928[N], 10[C], 1[O],
PHE353CG3626[O], 20[C], 10[N],
PHE353N25213[C], 10[N], 2[O],
PHE353CE23024[O], 16[C], 10[N],
GLY354CA624[N], 2[C],
GLY354C121[C],
GLY354N1428[C], 6[N],
PHE356CZ2027[O], 2[N], 11[C],
PHE356CB1824[O], 4[N], 10[C],
PHE356CD23128[O], 6[N], 17[C],
PHE356CD11325[O], 2[N], 6[C],
PHE356O1422[O], 4[N], 8[C],
PHE356N221[C], 1[N],
PHE356CG21212[C], 4[N], 5[O],
PHE356CE11225[O], 1[N], 6[C],
PHE356CA521[O], 2[C], 2[N],
PHE356CE22724[N], 14[C], 1[P], 8[O],
PHE356C622[O], 2[N], 2[C],
THR357C622[O], 4[C],
THR357N121[O],
THR357O622[O], 4[C],
ALA358C2128[C], 2[P], 11[O],
ALA358N1628[C], 2[N], 6[O],
ALA358O24212[O], 4[P], 8[C],
ALA358CB4126[N], 2[P], 18[C], 15[O],
ALA358CA3024[N], 14[C], 2[P], 10[O],
VAL359CG216210[O], 2[P], 4[C],
VAL359N1026[O], 4[C],
VAL359CA422[O], 2[C],
VAL359CB422[C], 2[O],
LEU374CG222[O],
LEU374CD2222[O],
LEU374O222[O],
LEU375C323[O],
LEU375O222[O],
GLY376C1128[O], 3[P],
GLY376O14211[O], 3[P],
GLY376CA724[O], 3[P],
GLY376N424[O],
PRO377O27218[O], 4[C], 5[P],
PRO377CA1027[O], 3[P],
PRO377C14211[O], 3[P],
PRO377CD323[O],
PRO377CG222[O],
PRO377N926[O], 3[P],
PRO377CB726[O], 1[P],
ASN378O30217[O], 8[C], 5[P],
ASN378OD11223[P], 9[O],
ASN378ND21122[P], 9[O],
ASN378CB2024[P], 2[C], 14[O],
ASN378N1423[P], 11[O],
ASN378CA2725[C], 5[P], 17[O],
ASN378C3525[P], 8[C], 22[O],
ASN378CG1423[P], 11[O],
GLY379N38223[O], 5[P], 10[C],
GLY379O41222[O], 2[N], 12[C], 5[P],
GLY379C4022[N], 5[P], 10[C], 23[O],
GLY379CA42223[O], 12[C], 5[P], 2[N],
ALA380O28218[O], 6[C], 4[P],
ALA380CA3126[C], 5[P], 20[O],
ALA380C32219[O], 8[C], 5[P],
ALA380CB2324[C], 5[P], 14[O],
ALA380N37222[O], 5[P], 10[C],
GLY381CA3725[P], 12[C], 20[O],
GLY381N3625[P], 10[C], 21[O],
GLY381C29218[O], 5[P], 6[C],
GLY381O2424[C], 4[P], 16[O],
LYS382NZ24217[O], 2[C], 5[P],
LYS382CE20215[O], 5[P],
LYS382CG23217[O], 1[C], 5[P],
LYS382CA2322[C], 5[P], 16[O],
LYS382C2325[P], 2[C], 16[O],
LYS382N3025[P], 6[C], 19[O],
LYS382CD18213[O], 5[P],
LYS382O2024[P], 1[C], 15[O],
LYS382CB2425[P], 2[C], 17[O],
THR383O1624[P], 12[O],
THR383OG124217[O], 5[P], 2[C],
THR383CG226215[O], 4[C], 5[P], 2[N],
THR383N2624[C], 5[P], 17[O],
THR383C23215[O], 4[C], 4[P],
THR383CA2322[C], 5[P], 16[O],
THR383CB2725[P], 4[C], 1[N], 17[O],
THR384CA2924[N], 7[C], 4[P], 14[O],
THR384CG23022[P], 12[C], 4[N], 12[O],
THR384CB38214[O], 4[N], 4[P], 16[C],
THR384OG14927[N], 18[C], 4[P], 20[O],
THR384N32217[O], 4[P], 7[C], 4[N],
THR384O725[O], 2[P],
THR384C18212[O], 2[C], 4[P],
THR385C222[O],
THR385N1822[C], 4[P], 12[O],
THR385CA522[P], 3[O],
THR385OG1521[P], 4[O],
THR385CB424[O],
PHE386CG121[O],
PHE386CD1121[O],
PHE386CA222[O],
PHE386CD2121[O],
PHE386N424[O],
PHE386CB424[O],
ARG387CB222[O],
ARG387N222[O],
ARG387CZ35214[C], 2[P], 7[N], 12[O],
ARG387CG724[O], 1[N], 2[P],
ARG387NE2226[N], 2[P], 6[C], 8[O],
ARG387CD1624[C], 2[P], 3[N], 7[O],
LEU393CD11728[C], 7[N], 2[O],
LEU393CD2824[N], 4[C],
LEU393CG723[C], 4[N],
GLN423CA121[O],
GLN423NE21825[P], 13[O],
GLN423CD18213[O], 5[P],
GLN423OE12225[P], 17[O],
GLN423CG1223[P], 9[O],
GLN423CB822[P], 6[O],
LYS424CE121[O],
ASP497O121[O],
ASP497C121[O],
ASP497CA222[O],
ASP497OD120215[O], 5[P],
ASP497OD218213[O], 5[P],
ASP497CG1523[P], 12[O],
ASP497CB323[O],
GLU498CA121[O],
GLU498OE11123[P], 8[O],
GLU498CB421[P], 3[O],
GLU498N121[O],
GLU498CD1229[O], 3[P],
GLU498CG1128[O], 3[P],
GLU498OE21825[P], 13[O],
THR528CB826[O], 2[P],
THR528OG11023[P], 7[O],
THR528CG21023[P], 7[O],
THR529N222[O],
THR529O222[O],
THR529C323[O],
THR529CA222[O],
HIS530CB523[O], 2[P],
HIS530CE1922[P], 7[O],
HIS530ND1826[O], 2[P],
HIS530CA323[O],
HIS530N423[O], 1[P],
HIS530CD2826[O], 2[P],
HIS530NE2927[O], 2[P],
HIS530CG721[P], 6[O],
GLN544CD922[P], 7[O],
GLN544C222[O],
GLN544CB222[O],
GLN544NE21226[O], 2[C], 4[P],
GLN544O222[O],
GLN544CG222[O],
GLN544OE11128[O], 3[P],
ALA546CA121[C],
ALA546N222[O],
ALA546C121[C],
GLY547N523[C], 2[O],
GLY547CA222[C],
ASP570OD1121[O],
Total = 173



Download csv file of statistical distribution of contacts