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: IMD_A_4(1WEG) / Model_15(1WEG/A) = [4.0] Download315.8737.43MLDLKEYGIVMWPEEKVISFREKLLAWYDENKRDLPWRRSKNPYHIWVSEIMLQQTRVDTVIPYYERFLDWFPTVESLATAPEESLLKAWEGLGYYSRVRNMQAAAQQIMTDFGGQFPNTYEGISSLKGIGPYTAGAISSIAFNLPEPAVDGNVMRVLARLFEVNHDIGIPSNRKIFQAMMEILINPDRPGDFNQALMDLGSDIESPVNPRPEESPVKDFSAAYQNGTMDRYPIKSPKKKPVPIYLKALVVKNSQGQFLLEKNESEKLLAGFWHFPFIEVDNFSQEEQFDLFHQVAEESVNFGPSPEESFQQDYDLDVDWLDVCFDTVQHVFSHRKWHVQIVAGQVSDFHDFSDREVRWLSPEEFKNYPLAKPQQKIWQAYAQANLDSSQD
Complex: ADE_A_3(1MUD) / Model_26(1MUD/A) = [3.3] Download443.4523.24MLDLKEYGIVMWPEEKVISFREKLLAWYDENKRDLPWRRSKNPYHIWVSEIMLQQTRVDTVIPYYERFLDWFPTVESLATAPEESLLKAWEGLGYYSRVRNMQAAAQQIMTDFGGQFPNTYEGISSLKGIGPYTAGAISSIAFNLPEPAVDGNVMRVLARLFEVNHDIGIPSNRKIFQAMMEILINPDRPGDFNQALMDLGSDIESPVNPRPEESPVKDFSAAYQNGTMDRYPIKSPKKKPVPIYLKALVVKNSQGQFLLEKNESEKLLAGFWHFPFIEVDNFSQEEQFDLFHQVAEESVNFGPSPEESFQQDYDLDVDWLDVCFDTVQHVFSHRKWHVQIVAGQVSDFHDFSDREVRWLSPEEFKNYPLAKPQQKIWQAYAQANLDSSQD
Consensus
[pKd Mean = 3.65]
-379
(s=63)
30
(s=7)
MLDLKEYGIVMWPEEKVISFREKLLAWYDENKRDLPWRRSKNPYHIWVSEIMLQQTRVDTVIPYYERFLDWFPTVESLATAPEESLLKAWEGLGYYSRVRNMQAAAQQIMTDFGGQFPNTYEGISSLKGIGPYTAGAISSIAFNLPEPAVDGNVMRVLARLFEVNHDIGIPSNRKIFQAMMEILINPDRPGDFNQALMDLGSDIESPVNPRPEESPVKDFSAAYQNGTMDRYPIKSPKKKPVPIYLKALVVKNSQGQFLLEKNESEKLLAGFWHFPFIEVDNFSQEEQFDLFHQVAEESVNFGPSPEESFQQDYDLDVDWLDVCFDTVQHVFSHRKWHVQIVAGQVSDFHDFSDREVRWLSPEEFKNYPLAKPQQKIWQAYAQANLDSSQD



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]
LYS32CE321[C], 2[N],
LYS32CD422[N], 2[C],
LYS32NZ422[N], 2[C],
LYS32CG221[N], 1[C],
LEU35CG624[N], 2[C],
LEU35CD11125[N], 6[C],
LEU35CD2221[N], 1[C],
TRP37CZ21528[C], 7[N],
TRP37CE21527[N], 8[C],
TRP37CD11428[C], 6[N],
TRP37CE3321[C], 2[N],
TRP37CG1025[C], 5[N],
TRP37NE11528[C], 7[N],
TRP37CD21126[N], 5[C],
TRP37CZ3422[N], 2[C],
ARG38CG522[N], 3[C],
ARG38CD724[C], 3[N],
ARG38CZ321[C], 2[N],
ARG38NE321[C], 2[N],
ILE46CG1121[N],
ILE46CG2422[C], 2[N],
ILE46CD1221[C], 1[N],
SER49OG1125[N], 6[C],
GLU50CD1528[C], 7[N],
GLU50OE11528[C], 7[N],
GLU50CG1326[N], 7[C],
GLU50OE21528[C], 7[N],
LEU53CG1528[C], 7[N],
LEU53CD11528[C], 7[N],
LEU53CD21528[C], 7[N],
GLN54CD121[C],
GLN54CG522[C], 3[N],
GLN54NE2221[N], 1[C],
VAL58CG21426[N], 8[C],
VAL58CG1825[C], 3[N],
TYR133CE21227[C], 5[N],
TYR133CG121[C],
TYR133CD2623[C], 3[N],
TYR133CE1221[C], 1[N],
TYR133CZ1026[C], 4[N],
THR134OG1221[N], 1[C],
ILE141CD11325[N], 8[C],
ILE141CG2322[C], 1[N],
ILE141CG1823[C], 5[N],
ASP151OD11126[C], 5[N],
ASP151OD21527[N], 8[C],
ASP151CG1227[C], 5[N],
ASN153ND2824[N], 4[C],
ASN153CG1024[N], 6[C],
ASN153OD11124[N], 7[C],
VAL154CG2322[C], 1[N],
GLN195CG1327[C], 6[N],
GLN195OE11527[N], 8[C],
GLN195CD1528[C], 7[N],
GLN195NE21527[N], 8[C],
MET198CE1527[N], 8[C],
MET198CG1528[C], 7[N],
MET198SD1528[C], 7[N],
ASP199OD2824[N], 4[C],
ASP199CG1227[C], 5[N],
ASP199OD11427[C], 7[N],
SER202OG1528[C], 7[N],
ASP203CG221[N], 1[C],
ASP203OD2422[N], 2[C],
ASP203OD1221[N], 1[C],
Total = 65



Download csv file of statistical distribution of contacts