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 :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: FMN_Y_6(3B0U) / Model_21(3B0U/Y) = [9.2] Download743.4515.84MGLSVMQSLQSLQPRISVAPMMDWTTKDYRFFARLFNPNVVLYTEMVTTGAILFGDAKRHLDYNAQEHPIVLQLGGSNPQELATCTKMAEDWGYDEVNLNVGCPSDRVQNNKIGACLMAEPDLVAECIHSMQKAVNIPVTVKHRIGIDDMQSYEEMLHFVDTVAATGCTHFVVHARIAILKGLSPKENREVPPLRYEDVYRLKQERPHLTIEINGGIKTFAETQAHLQHVDGVMIGREAYHNPYLLAELGQLWNLEAPDRFDIMEQMLPYIEQRLAEGAPLSIITRHILGLFQNLPGARKWRQALSGGNAKTLTDVENAIHNMQAAIIRTEEYLKEHQF
Complex: NACID_B_2(3B0U) / Model_21(3B0U/Y) = [8.5] Download--MGLSVMQSLQSLQPRISVAPMMDWTTKDYRFFARLFNPNVVLYTEMVTTGAILFGDAKRHLDYNAQEHPIVLQLGGSNPQELATCTKMAEDWGYDEVNLNVGCPSDRVQNNKIGACLMAEPDLVAECIHSMQKAVNIPVTVKHRIGIDDMQSYEEMLHFVDTVAATGCTHFVVHARIAILKGLSPKENREVPPLRYEDVYRLKQERPHLTIEINGGIKTFAETQAHLQHVDGVMIGREAYHNPYLLAELGQLWNLEAPDRFDIMEQMLPYIEQRLAEGAPLSIITRHILGLFQNLPGARKWRQALSGGNAKTLTDVENAIHNMQAAIIRTEEYLKEHQF
Consensus
[pKd Mean = 8.85]		-743
(s=0)		15
(s=0)		MGLSVMQSLQSLQPRISVAPMMDWTTKDYRFFARLFNPNVVLYTEMVTTGAILFGDAKRHLDYNAQEHPIVLQLGGSNPQELATCTKMAEDWGYDEVNLNVGCPSDRVQNNKIGACLMAEPDLVAECIHSMQKAVNIPVTVKHRIGIDDMQSYEEMLHFVDTVAATGCTHFVVHARIAILKGLSPKENREVPPLRYEDVYRLKQERPHLTIEINGGIKTFAETQAHLQHVDGVMIGREAYHNPYLLAELGQLWNLEAPDRFDIMEQMLPYIEQRLAEGAPLSIITRHILGLFQNLPGARKWRQALSGGNAKTLTDVENAIHNMQAAIIRTEEYLKEHQF



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]
ALA19O221[C], 1[O],
ALA19C221[C], 1[O],
ALA19CA322[C], 1[O],
ALA19N121[O],
ALA19CB1521[P], 6[O], 6[C], 2[N],
PRO20CB1124[C], 3[O], 4[N],
PRO20N1023[N], 2[O], 5[C],
PRO20C1823[O], 11[C], 4[N],
PRO20CA1323[O], 6[C], 4[N],
PRO20CD922[O], 5[C], 2[N],
PRO20CG1324[N], 3[O], 6[C],
PRO20O22213[C], 5[O], 4[N],
MET21CE222[C],
MET21O826[C], 1[N], 1[O],
MET21CA19213[C], 2[O], 4[N],
MET21N1722[O], 11[C], 4[N],
MET21CB17213[C], 2[N], 2[O],
MET21C1423[N], 1[O], 10[C],
MET21SD14210[C], 3[O], 1[N],
MET21CG1923[N], 2[O], 14[C],
MET22CG2527[O], 14[C], 4[N],
MET22CA1221[N], 9[C], 2[O],
MET22O921[N], 1[O], 7[C],
MET22CB2423[N], 6[O], 15[C],
MET22C825[C], 2[O], 1[N],
MET22CE2721[P], 6[N], 6[O], 14[C],
MET22SD2125[N], 10[C], 6[O],
MET22N17212[C], 2[O], 3[N],
ASP23N121[C],
TRP24CB323[C],
TRP24CZ21129[C], 2[N],
TRP24CE2725[C], 2[N],
TRP24NE1524[C], 1[N],
TRP24CD1323[C],
TRP24CE3828[C],
TRP24N121[C],
TRP24CG424[C],
TRP24CZ31122[O], 1[N], 8[C],
TRP24CD2727[C],
THR44O321[C], 1[O], 1[N],
GLU45C623[N], 1[O], 2[C],
GLU45CA522[N], 1[O], 2[C],
GLU45CB521[C], 1[O], 3[N],
GLU45O421[C], 2[N], 1[O],
GLU45OE1621[O], 3[N], 2[C],
GLU45N221[O], 1[N],
GLU45CD823[N], 1[O], 4[C],
GLU45CG423[N], 1[C],
GLU45OE2823[N], 4[C], 1[O],
MET46C824[C], 2[N], 2[O],
MET46O1124[N], 5[C], 2[O],
MET46CG923[O], 1[N], 5[C],
MET46SD1325[O], 3[N], 4[C], 1[P],
MET46CE2229[O], 1[N], 11[C], 1[P],
MET46CB1122[N], 3[O], 6[C],
MET46CA721[O], 3[C], 3[N],
MET46N921[O], 4[N], 4[C],
VAL47CA521[C], 3[N], 1[O],
VAL47N422[N], 1[O], 1[C],
VAL47C322[N], 1[C],
VAL47CB321[C], 2[N],
VAL47CG1421[C], 3[N],
VAL47CG2421[C], 3[N],
THR48CA422[O], 2[C],
THR48CB723[C], 4[O],
THR48C121[O],
THR48N722[N], 2[O], 3[C],
THR48O121[O],
THR48OG11621[P], 7[O], 1[N], 7[C],
THR48CG2321[O], 2[C],
GLY50C221[O], 1[C],
GLY50O221[N], 1[C],
ALA51CB1624[N], 8[C], 4[O],
ALA51O724[C], 1[O], 2[N],
ALA51N522[C], 2[N], 1[O],
ALA51CA921[O], 2[N], 6[C],
ALA51C822[O], 4[C], 2[N],
PHE54O121[N],
PHE54C221[C], 1[N],
GLY55C621[O], 3[C], 2[N],
GLY55O321[O], 1[N], 1[C],
GLY55CA824[C], 1[O], 3[N],
GLY55N523[C], 1[O], 1[N],
ASP56O421[O], 1[N], 2[C],
ASP56C321[C], 1[N], 1[O],
ASP56OD2121[O],
ASP56CB421[N], 2[C], 1[O],
ASP56N722[N], 1[O], 4[C],
ASP56CA522[C], 1[O], 2[N],
ASP56CG221[O], 1[C],
ASP56OD1121[O],
ALA57N121[O],
ARG59CD221[N], 1[O],
ARG59CB321[N], 1[O], 1[C],
ARG59NE522[N], 1[O], 2[C],
ARG59CZ823[N], 1[O], 4[C],
HIS60CB622[C], 3[N], 1[O],
HIS60N221[O], 1[N],
HIS60ND1321[C], 2[N],
HIS60CA222[N],
HIS60O121[N],
HIS60NE2724[C], 3[N],
HIS60CD21421[O], 7[C], 6[N],
HIS60CG522[C], 3[N],
HIS60CE1423[N], 1[C],
GLN73CD823[O], 3[C], 2[N],
GLN73NE2924[C], 3[O], 2[N],
GLN73OE11122[N], 3[O], 6[C],
GLN73CB221[N], 1[O],
GLN73CG321[N], 1[C], 1[O],
ASN98OD1121[O],
ASN100CB422[O], 1[N], 1[C],
ASN100CG924[C], 3[O], 2[N],
ASN100OD1623[C], 1[N], 2[O],
ASN100CA121[O],
ASN100ND21323[O], 7[C], 3[N],
GLY102N222[O],
GLY102CA322[O], 1[C],
GLY102O622[O], 1[N], 3[C],
GLY102C522[O], 2[C], 1[N],
CYS103SG1921[P], 9[C], 2[N], 7[O],
CYS103N721[N], 2[O], 4[C],
CYS103CB1426[C], 5[O], 3[N],
CYS103C822[O], 4[C], 2[N],
CYS103O321[O], 2[C],
CYS103CA822[O], 4[C], 2[N],
PRO104C222[O],
PRO104N923[O], 4[C], 2[N],
PRO104CG621[O], 3[C], 2[N],
PRO104CD1025[C], 2[N], 3[O],
PRO104CA221[C], 1[O],
PRO104CB121[O],
SER105C424[O],
SER105CA1224[C], 1[N], 6[O], 1[P],
SER105N1125[C], 2[N], 4[O],
SER105OG1225[C], 1[N], 5[O], 1[P],
SER105CB2022[P], 1[N], 9[O], 8[C],
SER105O121[O],
ASP106N222[O],
ASP106C222[O],
ARG107C322[O], 1[P],
ARG107CG1222[P], 7[O], 3[C],
ARG107CZ1828[O], 8[C], 2[P],
ARG107CB1026[O], 3[C], 1[P],
ARG107N421[P], 3[O],
ARG107O121[O],
ARG107CD1822[P], 10[O], 6[C],
ARG107NE1424[C], 8[O], 2[P],
ARG107CA322[O], 1[P],
VAL108CB221[P], 1[O],
VAL108CA221[P], 1[O],
VAL108CG2925[O], 3[C], 1[P],
VAL108N421[P], 3[O],
VAL108CG1121[O],
VAL108C121[O],
ASN111ND2321[C], 2[O],
ILE113CD1121[O],
ILE113CG1121[O],
LYS142NZ1924[O], 11[C], 4[N],
LYS142CB221[C], 1[O],
LYS142CG521[N], 3[O], 1[C],
LYS142C121[O],
LYS142CD923[O], 2[N], 4[C],
LYS142CE1223[O], 6[C], 3[N],
LYS142CA121[O],
LYS142O121[O],
HIS174CD2723[C], 4[O],
HIS174CE1825[C], 3[O],
HIS174N121[O],
HIS174CG722[O], 5[C],
HIS174CA121[O],
HIS174ND1924[O], 5[C],
HIS174NE2921[P], 4[C], 4[O],
HIS174CB423[C], 1[O],
SER184C121[O],
PRO185CG1621[N], 7[O], 7[C], 1[P],
PRO185CD825[O], 2[C], 1[P],
PRO185N423[O], 1[P],
PRO185O221[O], 1[C],
PRO185CA1021[P], 1[N], 5[O], 3[C],
PRO185C522[C], 3[O],
PRO185CB1721[N], 7[C], 8[O], 1[P],
LYS186CG1225[N], 6[C], 1[O],
LYS186CA623[C], 2[N], 1[O],
LYS186NZ624[C], 2[N],
LYS186CB1223[N], 8[C], 1[O],
LYS186N523[O], 2[C],
LYS186CD1225[N], 6[C], 1[O],
LYS186CE1125[N], 6[C],
ARG189CA222[C],
ARG189CZ2223[O], 4[N], 15[C],
ARG189O221[C], 1[O],
ARG189CB625[C], 1[O],
ARG189CG625[C], 1[O],
ARG189NE1923[O], 14[C], 2[N],
ARG189CD1022[O], 8[C],
GLU190OE1321[C], 2[N],
ASN214CA322[O], 1[C],
ASN214OD11327[O], 5[C], 1[P],
ASN214CG1227[O], 4[C], 1[P],
ASN214O221[C], 1[O],
ASN214ND21227[O], 4[C], 1[P],
ASN214C624[O], 1[C], 1[P],
ASN214CB523[O], 2[C],
GLY215CA721[P], 4[O], 2[C],
GLY215C521[P], 1[C], 3[O],
GLY215N722[C], 4[O], 1[P],
GLY215O421[P], 3[O],
GLY216O121[O],
GLY216N621[C], 4[O], 1[P],
GLY216C322[O], 1[P],
GLY216CA521[P], 4[O],
ILE217O322[O], 1[P],
ILE217C222[O],
ILE217CB121[O],
ILE217N321[P], 2[O],
ILE217CA222[O],
MET234CG121[O],
MET234O321[P], 2[O],
MET234SD322[O], 1[C],
MET234C222[O],
ILE235CA421[P], 3[O],
ILE235N121[O],
ILE235O121[O],
ILE235CG2221[P], 1[O],
ILE235CG1121[O],
ILE235C421[P], 3[O],
ILE235CB121[O],
GLY236N921[P], 3[C], 5[O],
GLY236O321[P], 2[O],
GLY236CA1124[C], 6[O], 1[P],
GLY236C625[O], 1[P],
ARG237CZ921[P], 5[O], 3[C],
ARG237CD1221[N], 5[O], 5[C], 1[P],
ARG237N923[C], 5[O], 1[P],
ARG237NE1024[C], 5[O], 1[P],
ARG237C321[P], 2[O],
ARG237CB721[P], 5[O], 1[C],
ARG237O121[O],
ARG237CG1221[P], 5[O], 1[N], 5[C],
ARG237CA621[P], 1[C], 4[O],
GLU238CD423[O], 1[P],
GLU238CB121[O],
GLU238N423[O], 1[P],
GLU238OE2421[P], 3[O],
GLU238CA121[O],
GLU238CG121[O],
GLU238OE1524[O], 1[P],
HIS241CE1121[N],
HIS241NE2221[C], 1[N],
HIS241CD2121[N],
Total = 251



Download csv file of statistical distribution of contacts