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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MPO_A_2(3KSX) / Model_4(3KSX/A) = [3.5] Download429.8126.76MALFNSTSWAKYSVIAASLAGVMMLGGCAKKEEHTTTTLNIGYQKYGILPILKARGDLEKALKDQGVQVKWVEFPAGPQLLEGLNVGSVSLGEAGEAPPIFAQAANPNLVYVANQPAAPKAEALLVQKDSPIQSIKDLKGKRVALNKGSNVHYLLLKVLEANHLSLSDIQPVYLPPSDARAAFEKEAVDAWVIWDPFFAAAEHQIQARVLATGENLVSNHQFYLADRKFAENNPKVLNTVVQTLNQTTQWVSTHQDEAAKLLEKPTALEFDVLKTSISRMGFGVQPISDKVAQEQQYVADAFYAQKLIPNKLTIQEAILKLK
Consensus
[pKd Mean = 3.50]		-429
(s=0)		26
(s=0)		MALFNSTSWAKYSVIAASLAGVMMLGGCAKKEEHTTTTLNIGYQKYGILPILKARGDLEKALKDQGVQVKWVEFPAGPQLLEGLNVGSVSLGEAGEAPPIFAQAANPNLVYVANQPAAPKAEALLVQKDSPIQSIKDLKGKRVALNKGSNVHYLLLKVLEANHLSLSDIQPVYLPPSDARAAFEKEAVDAWVIWDPFFAAAEHQIQARVLATGENLVSNHQFYLADRKFAENNPKVLNTVVQTLNQTTQWVSTHQDEAAKLLEKPTALEFDVLKTSISRMGFGVQPISDKVAQEQQYVADAFYAQKLIPNKLTIQEAILKLK



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]
GLN44OE1913[O], 1[S], 1[N], 4[C],
GLN44CG211[C], 1[O],
GLN44CD711[S], 2[O], 4[C],
GLN44NE2713[C], 1[S], 3[O],
TYR46CD1311[O], 2[C],
TYR46N212[C],
TYR46CA212[C],
TYR46CG212[C],
TYR46CE1111[C],
TYR46CB212[C],
ALA76O311[S], 2[O],
ALA76CA411[C], 1[S], 2[O],
ALA76N111[O],
ALA76C412[O], 1[S], 1[C],
ALA76CB411[S], 2[O], 1[C],
GLY77CA513[O], 1[S], 1[C],
GLY77O212[O],
GLY77N612[C], 1[S], 3[O],
GLY77C411[S], 3[O],
PRO78N411[S], 3[O],
PRO78CA111[O],
PRO78CB111[O],
PRO78CD411[S], 3[O],
PRO78CG311[S], 2[O],
GLN79OE1111[O],
GLU93O111[O],
GLU93C111[O],
GLU93OE2111[C],
ALA94CA611[S], 3[O], 2[C],
ALA94N111[O],
ALA94O411[C], 1[S], 2[O],
ALA94C612[C], 3[O], 1[S],
ALA94CB411[S], 3[O],
GLY95O311[S], 2[O],
GLY95N813[C], 1[S], 3[O], 1[N],
GLY95C411[S], 2[O], 1[C],
GLY95CA813[C], 3[O], 1[S], 1[N],
GLU96N312[O], 1[S],
ALA97CA111[O],
ALA97CB111[O],
ALA97C111[O],
ALA97N111[O],
PRO98CB413[O], 1[S],
PRO98CA111[O],
PRO98N312[O], 1[S],
PRO98CG511[C], 3[O], 1[S],
PRO98CD511[C], 3[O], 1[S],
GLN115OE1212[C],
GLN115CD111[C],
GLN115NE2311[O], 2[C],
ALA118CA211[O], 1[C],
ALA118O312[C], 1[O],
ALA118C211[C], 1[O],
ALA118CB413[C], 1[O],
ALA118N211[O], 1[C],
ALA121CA211[C], 1[O],
ALA121C311[O], 2[C],
ALA121O312[C], 1[O],
ALA121CB413[C], 1[O],
GLU122CA212[C],
GLU122CB212[C],
GLU122CG412[C], 1[N], 1[O],
GLU122OE21017[C], 2[O], 1[N],
GLU122N212[C],
GLU122OE1611[N], 5[C],
GLU122CD711[O], 1[N], 5[C],
ASN146CG111[O],
ASN146OD1111[O],
ASN146CB111[O],
ASN146ND2111[O],
GLY148O311[S], 2[O],
GLY148C212[O],
SER149N312[O], 1[S],
SER149O312[O], 1[S],
SER149CA511[S], 3[O], 1[C],
SER149CB612[C], 1[S], 3[O],
SER149OG411[C], 2[O], 1[S],
SER149C511[C], 1[S], 3[O],
ASN150ND21317[C], 1[S], 4[O], 1[N],
ASN150CA512[C], 1[S], 2[O],
ASN150O111[O],
ASN150CB914[C], 1[N], 1[S], 3[O],
ASN150N713[C], 1[S], 3[O],
ASN150C111[O],
ASN150CG911[N], 3[O], 1[S], 4[C],
ASN150OD1713[O], 1[S], 3[C],
VAL151N211[C], 1[O],
TRP194CD1917[C], 1[N], 1[O],
TRP194CD21011[N], 1[S], 2[O], 6[C],
TRP194NE1815[C], 1[N], 1[S], 1[O],
TRP194CB917[C], 1[N], 1[O],
TRP194C111[C],
TRP194N111[C],
TRP194CZ3611[S], 2[O], 3[C],
TRP194CE3811[S], 2[O], 1[N], 4[C],
TRP194CZ2813[C], 1[S], 3[O], 1[N],
TRP194CG911[O], 1[N], 7[C],
TRP194CA411[N], 3[C],
TRP194CE21015[C], 3[O], 1[S], 1[N],
ASP195N212[C],
ASP195O513[C], 1[O], 1[N],
GLN221CD1217[C], 1[N], 1[S], 3[O],
GLN221CB211[N], 1[C],
GLN221NE21217[C], 1[N], 1[S], 3[O],
GLN221CG1113[O], 1[N], 7[C],
GLN221OE11012[O], 1[N], 7[C],
ARG279CD111[O],
ARG279CG111[O],
ARG279CZ211[C], 1[O],
Total = 109



Download csv file of statistical distribution of contacts