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 :C4_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 C4_S1
Complex: BB2_A_5(1IX1) / Model_3(1IX1/A) = [7.1] Download741.8227.68MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR
Complex: QAP_A_3(4E9A) / Model_142(4E9A/A) = [6.9] Download792.1028.17MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR
Complex: Y13_A_3(2EW6) / Model_77(2EW6/A) = [6.7] Download683.2533.83MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR
Complex: MLN_A_4(1BSJ) / Model_17(1BSJ/A) = [6.7] Download1156.4231.12MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR
Complex: 2BB_A_5(3K6L) / Model_6(3K6L/A) = [5.7] Download955.6029.63MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR
Consensus
[pKd Mean = 6.62]		-865
(s=171)		30
(s=2)		MALLPILSFPDPRLRTIAKPVEEVTDEIRQLAADMFETMYAAPGIGLAASQVDRHIQLIVMDLSESKDEPMVFINPKVTPLTEETQPYEEGCLSVPQIYDKVDRPSRVKIEAINLEGQAFEIEADGLLAVCIQHEMDHLNGKLFVDYLSPLKRQRVREKVEKIVRQREREKVAVKR



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]
ILE6CG110111[P], 2[N], 7[O],
ILE6CG227111[P], 3[N], 14[O], 9[C],
ILE6CB7117[O],
ILE6CD1311112[O], 3[N], 1[P], 15[C],
LEU7O6116[O],
MET39O381124[C], 1[N], 1[P], 12[O],
MET39SD55116[N], 1[P], 15[O], 33[C],
MET39CB301114[C], 3[N], 1[P], 12[O],
MET39CE5111[C], 4[O],
MET39CA20118[C], 10[O], 1[N], 1[P],
MET39CG721143[C], 1[P], 8[N], 20[O],
MET39C151110[O], 5[C],
TYR40O2111[C], 1[O],
ALA41O2111[O], 1[C],
ALA41C2111[C], 1[O],
ALA42C521114[O], 38[C],
ALA42CB55111[N], 17[O], 1[P], 36[C],
ALA42N8111[O], 7[C],
ALA42O681146[C], 4[N], 18[O],
ALA42CA241121[C], 3[O],
PRO43CB59112[N], 15[O], 42[C],
PRO43CD421134[C], 8[O],
PRO43O1361130[O], 14[N], 92[C],
PRO43C118111[P], 12[N], 22[O], 83[C],
PRO43CG561114[O], 1[N], 41[C],
PRO43CA681152[C], 13[O], 3[N],
PRO43N51111[N], 12[O], 38[C],
GLY44O123111[P], 16[N], 19[O], 1[S], 86[C],
GLY44C16811118[C], 1[S], 1[P], 18[N], 30[O],
GLY44N1311191[C], 1[P], 24[O], 15[N],
GLY44CA1721118[N], 1[P], 33[O], 119[C], 1[S],
ILE45O124111[P], 23[O], 15[N], 1[S], 84[C],
ILE45N199111[S], 141[C], 1[P], 38[O], 18[N],
ILE45CD11871128[O], 1[P], 18[N], 1[B], 138[C], 1[S],
ILE45CG1205111[P], 39[O], 18[N], 1[B], 145[C], 1[S],
ILE45CG21801127[O], 14[N], 1[S], 137[C], 1[B],
ILE45CA1781118[N], 1[P], 29[O], 129[C], 1[S],
ILE45CB184111[P], 18[N], 24[O], 1[B], 139[C], 1[S],
ILE45C1591117[N], 1[P], 30[O], 1[B], 1[S], 109[C],
GLY46C125111[S], 78[C], 14[N], 1[P], 31[O],
GLY46CA1361131[O], 1[P], 14[N], 1[B], 1[S], 88[C],
GLY46N16611114[C], 1[S], 1[B], 32[O], 1[P], 17[N],
GLY46O139111[S], 91[C], 32[O], 1[P], 14[N],
LEU47C601120[O], 1[P], 7[N], 1[S], 31[C],
LEU47CG451121[O], 1[P], 7[N], 16[C],
LEU47CD233111[P], 15[O], 7[N], 10[C],
LEU47CA86111[S], 47[C], 29[O], 1[P], 8[N],
LEU47CD1691134[C], 1[P], 26[O], 8[N],
LEU47N107111[P], 30[O], 9[N], 66[C], 1[S],
LEU47CB721126[O], 1[P], 8[N], 1[S], 36[C],
LEU47O361114[C], 1[P], 14[O], 7[N],
ALA48CA31111[P], 7[N], 15[O], 8[C],
ALA48N51111[S], 25[C], 1[P], 17[O], 7[N],
ALA48CB33118[C], 1[P], 7[N], 17[O],
ALA48O26111[P], 6[N], 14[O], 5[C],
ALA48C19111[P], 9[O], 5[N], 4[C],
ALA49N7117[O],
SER50OG1111[O],
GLN51CB35111[P], 16[O], 7[N], 11[C],
GLN51N8118[O],
GLN51CA22112[C], 1[P], 15[O], 4[N],
GLN51OE1821146[C], 1[S], 26[O], 1[P], 8[N],
GLN51CD74111[S], 41[C], 23[O], 1[P], 8[N],
GLN51CG421116[C], 1[P], 7[N], 18[O],
GLN51NE2911150[C], 1[S], 1[P], 29[O], 10[N],
ILE59CG14114[O],
ILE59CG211113[N], 7[O], 1[C],
VAL60C3111[C], 2[N],
VAL60O441124[C], 1[S], 11[O], 1[P], 7[N],
MET61CB101110[C],
MET61SD18111[S], 17[C],
MET61CA6116[C],
MET61CE11111[O], 1[N], 8[C], 1[S],
MET61CG28111[S], 25[C], 2[N],
ASP62N1111[C],
ASP62O10117[O], 3[C],
LEU63O7117[C],
LEU63C1111[C],
LEU63CB6116[C],
LEU63CD1131112[C], 1[O],
LEU63CD2911172[C], 1[S], 4[N], 14[O],
LEU63CG21112[O], 19[C],
LEU63CA3113[C],
GLU65CB4113[C], 1[N],
GLU65CD11111[O], 1[N], 9[C],
GLU65CG9118[C], 1[N],
GLU65OE29117[C], 2[O],
GLU65OE19111[N], 8[C],
PRO87O2111[O], 1[N],
PRO87C1111[O],
TYR88CE136114[O], 2[N], 1[B], 29[C],
TYR88CG58113[N], 8[O], 1[B], 46[C],
TYR88CD146112[N], 6[O], 37[C], 1[B],
TYR88CA36111[N], 6[O], 1[B], 28[C],
TYR88CB57118[O], 4[N], 1[B], 44[C],
TYR88CE2531141[C], 1[S], 1[B], 5[O], 5[N],
TYR88CD257111[B], 46[C], 6[O], 4[N],
TYR88C481110[O], 2[N], 35[C], 1[B],
TYR88N18111[N], 3[O], 14[C],
TYR88CZ43115[O], 4[N], 33[C], 1[B],
TYR88O47119[O], 1[N], 36[C], 1[B],
GLU89C1001111[N], 12[O], 76[C], 1[B],
GLU89CG221116[C], 2[N], 4[O],
GLU89CB411129[C], 9[O], 3[N],
GLU89CA57111[B], 42[C], 9[O], 5[N],
GLU89OE15112[O], 3[C],
GLU89CD10116[C], 3[O], 1[N],
GLU89OE24112[C], 2[O],
GLU89N53114[N], 10[O], 1[B], 38[C],
GLU89O111111[B], 86[C], 11[N], 13[O],
GLU90CA147111[B], 1[S], 117[C], 12[N], 16[O],
GLU90CG1201111[N], 12[O], 1[B], 1[S], 95[C],
GLU90CD97118[N], 9[O], 1[B], 78[C], 1[S],
GLU90OE1100116[N], 16[O], 1[S], 76[C], 1[B],
GLU90C1711111[N], 23[O], 135[C], 1[S], 1[B],
GLU90O13111102[C], 1[S], 1[B], 11[N], 16[O],
GLU90CB1331111[N], 14[O], 1[S], 106[C], 1[B],
GLU90OE283111[S], 67[C], 1[B], 5[N], 9[O],
GLU90N1051111[O], 11[N], 1[B], 82[C],
GLY91C217111[P], 18[N], 46[O], 1[B], 1[S], 150[C],
GLY91O2121118[N], 1[P], 43[O], 148[C], 1[S], 1[B],
GLY91N203111[B], 147[C], 1[S], 1[P], 37[O], 16[N],
GLY91CA2161118[N], 1[P], 41[O], 154[C], 1[S], 1[B],
CYS92SG1391189[C], 1[S], 1[P], 34[O], 14[N],
CYS92O152111[S], 96[C], 14[N], 1[P], 40[O],
CYS92CA198111[B], 1[S], 135[C], 17[N], 1[P], 43[O],
CYS92N210111[S], 145[C], 1[B], 44[O], 1[P], 18[N],
CYS92C1751142[O], 1[P], 14[N], 1[S], 117[C],
CYS92CB172111[S], 115[C], 40[O], 1[P], 14[N],
LEU93CD1132111[P], 33[O], 14[N], 83[C], 1[S],
LEU93C1101112[N], 1[P], 33[O], 64[C],
LEU93O811147[C], 7[N], 1[P], 26[O],
LEU93CB137111[P], 37[O], 14[N], 1[S], 84[C],
LEU93CD21391138[O], 1[P], 14[N], 85[C], 1[S],
LEU93CA1391186[C], 1[S], 14[N], 1[P], 37[O],
LEU93CG147111[P], 37[O], 14[N], 94[C], 1[S],
LEU93N1711142[O], 1[P], 14[N], 113[C], 1[S],
SER94CA501122[C], 1[P], 20[O], 7[N],
SER94CB33119[C], 16[O], 1[P], 7[N],
SER94OG38117[N], 1[P], 17[O], 13[C],
SER94C24119[C], 13[O], 2[N],
SER94O8111[C], 7[O],
SER94N961155[C], 1[P], 30[O], 10[N],
VAL95N46113[N], 1[P], 17[O], 25[C],
VAL95O411112[O], 29[C],
VAL95C341112[O], 22[C],
VAL95CB151110[O], 5[C],
VAL95CA231111[C], 12[O],
VAL95CG2121110[O], 1[N], 1[C],
VAL95CG15114[O], 1[C],
PRO96C26117[O], 19[C],
PRO96CA33117[O], 26[C],
PRO96CD20115[O], 15[C],
PRO96O17116[O], 11[C],
PRO96CB26117[O], 19[C],
PRO96CG20116[O], 14[C],
PRO96N311121[C], 10[O],
GLN97OE114117[C], 7[O],
GLN97NE2191112[C], 7[O],
GLN97C211115[C], 6[O],
GLN97N371130[C], 7[O],
GLN97CB171111[C], 6[O],
GLN97O13117[C], 6[O],
GLN97CD191112[C], 7[O],
GLN97CG191112[C], 7[O],
GLN97CA28117[O], 21[C],
ILE98C221113[C], 9[O],
ILE98O51114[N], 11[O], 36[C],
ILE98N23116[O], 17[C],
ILE98CB5112[C], 3[O],
ILE98CA12115[O], 7[C],
ILE98CG13113[O],
ILE98CG22112[O],
ILE98CD12112[O],
TYR99N11116[C], 5[O],
TYR99CB351125[C], 8[O], 2[N],
TYR99CG701112[O], 7[N], 51[C],
TYR99CD21241192[C], 21[O], 11[N],
TYR99CE21371111[N], 24[O], 102[C],
TYR99CA18117[O], 11[C],
TYR99C1111[O],
TYR99CZ1051119[O], 10[N], 76[C],
TYR99CE165114[N], 12[O], 49[C],
TYR99CD1481135[C], 11[O], 2[N],
ASP100N4114[O],
ASP100O211115[C], 6[O],
VAL102CG29111[B], 8[C],
VAL102CB4113[C], 1[B],
VAL102CG11111[B],
ARG104NE36111[B], 33[C], 2[O],
ARG104CZ25111[O], 23[C], 1[B],
ARG104CB1111[C],
ARG104CD141113[C],
ARG104CG11119[C], 1[O],
GLY126C4113[C], 1[O],
GLY126O8111[O], 7[C],
LEU127CD11091115[O], 8[N], 1[S], 84[C], 1[B],
LEU127CG90111[B], 1[S], 72[C], 9[O], 7[N],
LEU127CD292117[N], 10[O], 74[C], 1[B],
LEU127O63111[B], 1[S], 56[C], 4[O], 1[N],
LEU127CA44111[B], 36[C], 2[N], 5[O],
LEU127C431137[C], 1[B], 5[O],
LEU127N9116[C], 1[N], 2[O],
LEU127CB53111[B], 44[C], 3[N], 5[O],
LEU128O14111[B], 13[C],
LEU128C9119[C],
LEU128N14111[O], 13[C],
LEU128CA8118[C],
ALA129C16111[B], 14[C], 1[O],
ALA129N3113[C],
ALA129O131112[C], 1[B],
VAL130CG2411137[C], 1[B], 3[O],
VAL130CB56111[B], 51[C], 1[S], 3[O],
VAL130CG180111[B], 70[C], 1[S], 2[N], 6[O],
VAL130CA49113[O], 1[B], 45[C],
VAL130C63113[O], 1[S], 58[C], 1[B],
VAL130N33111[B], 30[C], 2[O],
VAL130O641158[C], 1[S], 1[B], 4[O],
CYS131N70111[N], 5[O], 62[C], 1[S], 1[B],
CYS131SG138111[B], 96[C], 1[S], 15[N], 1[P], 24[O],
CYS131CB119117[N], 18[O], 1[B], 1[S], 92[C],
CYS131O1051116[O], 1[P], 8[N], 1[S], 78[C], 1[B],
CYS131C87111[B], 68[C], 1[S], 13[O], 4[N],
CYS131CA106111[B], 82[C], 1[S], 7[N], 15[O],
ILE132C131112[C], 1[B],
ILE132N48111[O], 1[S], 45[C], 1[B],
ILE132O6111[B], 4[C], 1[O],
ILE132CA19111[B], 18[C],
GLN133CB3112[C],
GLN133O5111[B], 3[C], 1[O],
GLN133C23111[B], 20[C], 2[O],
GLN133CA6115[C],
GLN133N171116[C], 1[B],
HIS134CD2149111[P], 36[O], 14[N], 1[B], 1[S], 96[C],
HIS134CE1167111[B], 1[S], 112[C], 1[P], 15[N], 37[O],
HIS134CG150111[B], 97[C], 1[S], 14[N], 1[P], 36[O],
HIS134C93111[P], 17[O], 7[N], 66[C], 1[S], 1[B],
HIS134ND1160111[B], 1[S], 106[C], 15[N], 1[P], 36[O],
HIS134O79111[P], 7[N], 16[O], 1[B], 53[C], 1[S],
HIS134NE2165111[P], 14[N], 37[O], 1[S], 111[C], 1[B],
HIS134CB128111[B], 90[C], 1[S], 1[P], 23[O], 12[N],
HIS134CA98111[B], 1[S], 73[C], 7[N], 1[P], 15[O],
HIS134N68119[O], 4[N], 1[B], 1[S], 53[C],
GLU135N95118[N], 1[P], 18[O], 1[S], 66[C], 1[B],
GLU135OE21401193[C], 1[S], 32[O], 1[P], 13[N],
GLU135C21115[N], 9[O], 7[C],
GLU135CB75111[P], 7[N], 16[O], 1[B], 49[C], 1[S],
GLU135O17113[C], 9[O], 5[N],
GLU135CD125111[B], 1[S], 81[C], 30[O], 1[P], 11[N],
GLU135CA79117[N], 1[P], 16[O], 53[C], 1[S], 1[B],
GLU135OE11141128[O], 1[P], 9[N], 74[C], 1[S], 1[B],
GLU135CG114111[B], 77[C], 1[S], 26[O], 1[P], 8[N],
MET136N10111[N], 8[O], 1[C],
MET136CA1111[O],
ASP137C2112[O],
ASP137N1111[O],
HIS138CA14113[N], 9[O], 2[C],
HIS138CD282111[S], 51[C], 8[N], 1[P], 21[O],
HIS138CB28116[N], 1[P], 14[O], 7[C],
HIS138N12111[C], 8[O], 3[N],
HIS138CG43117[N], 1[P], 17[O], 1[S], 17[C],
HIS138ND133117[N], 1[P], 17[O], 8[C],
HIS138C5115[O],
HIS138NE2961121[O], 1[P], 9[N], 1[S], 64[C],
HIS138CE159111[S], 31[C], 7[N], 1[P], 19[O],
LYS142O5115[O],
LEU143CD2101110[O],
PHE144CZ23117[O], 16[C],
PHE144CE128112[N], 6[O], 19[C],
PHE144N1111[O],
PHE144CD265111[S], 42[C], 5[N], 17[O],
PHE144CE240114[N], 13[O], 23[C],
PHE144CD127112[N], 4[O], 1[B], 20[C],
PHE144CB27114[O], 1[B], 22[C],
PHE144CG29111[B], 22[C], 5[O], 1[N],
ILE163CD11111[O],
Total = 276



Download csv file of statistical distribution of contacts