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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: SUGAR_A_2(1OJO) / Model_10(1OJO/A) = [4.6] Download--MILQYVYWSVYMQTKTKKLIVSLSSLVLSGFLLNHYMTVGAEETTTNTIQQSQKEVQYQQRDTKNLVENGDFGQTEDGSSPWTGSKAQGWSAWVDQKNSSADASTRVIEAKDGAITISSPEKLRAAVHRMVPIEAKKKYKLRFKIKTDNKVGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLDVDKIKLELFYETGTGTVSFKDIELVEVADQPSEDSQTDKQLEEKIDLPIGKKHVFSLADYTYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDTYTDRLDDWNGIIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKEKEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN
Complex: PVC_A_2(1W3Y) / Model_4(1W3Y/A) = [4.3] Download1778.956.54MILQYVYWSVYMQTKTKKLIVSLSSLVLSGFLLNHYMTVGAEETTTNTIQQSQKEVQYQQRDTKNLVENGDFGQTEDGSSPWTGSKAQGWSAWVDQKNSSADASTRVIEAKDGAITISSPEKLRAAVHRMVPIEAKKKYKLRFKIKTDNKVGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLDVDKIKLELFYETGTGTVSFKDIELVEVADQPSEDSQTDKQLEEKIDLPIGKKHVFSLADYTYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDTYTDRLDDWNGIIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKEKEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN
Complex: SIE_A_2(2BRP) / Model_5(2BRP/A) = [3.7] Download1745.803.96MILQYVYWSVYMQTKTKKLIVSLSSLVLSGFLLNHYMTVGAEETTTNTIQQSQKEVQYQQRDTKNLVENGDFGQTEDGSSPWTGSKAQGWSAWVDQKNSSADASTRVIEAKDGAITISSPEKLRAAVHRMVPIEAKKKYKLRFKIKTDNKVGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLDVDKIKLELFYETGTGTVSFKDIELVEVADQPSEDSQTDKQLEEKIDLPIGKKHVFSLADYTYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDTYTDRLDDWNGIIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKEKEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN
Complex: MLA_X_2(2BRV) / Model_6(2BRV/X) = [3.3] Download521.70-1.07MILQYVYWSVYMQTKTKKLIVSLSSLVLSGFLLNHYMTVGAEETTTNTIQQSQKEVQYQQRDTKNLVENGDFGQTEDGSSPWTGSKAQGWSAWVDQKNSSADASTRVIEAKDGAITISSPEKLRAAVHRMVPIEAKKKYKLRFKIKTDNKVGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLDVDKIKLELFYETGTGTVSFKDIELVEVADQPSEDSQTDKQLEEKIDLPIGKKHVFSLADYTYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDTYTDRLDDWNGIIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKEKEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN
Consensus
[pKd Mean = 3.97]		-1348
(s=585)		3
(s=3)		MILQYVYWSVYMQTKTKKLIVSLSSLVLSGFLLNHYMTVGAEETTTNTIQQSQKEVQYQQRDTKNLVENGDFGQTEDGSSPWTGSKAQGWSAWVDQKNSSADASTRVIEAKDGAITISSPEKLRAAVHRMVPIEAKKKYKLRFKIKTDNKVGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLDVDKIKLELFYETGTGTVSFKDIELVEVADQPSEDSQTDKQLEEKIDLPIGKKHVFSLADYTYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDTYTDRLDDWNGIIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKEKEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN



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]
SER364OG844[C], 4[O],
THR368CG2744[C], 3[O],
THR368OG1642[C], 4[O],
ARG372CZ1746[O], 1[S], 10[C],
ARG372CG241[O], 1[C],
ARG372NE743[C], 4[O],
ARG372CD442[O], 2[C],
ILE416CG2141[O],
ASN419CG46430[C], 1[S], 2[N], 13[O],
ASN419ND248430[C], 1[S], 1[N], 16[O],
ASN419OD149433[C], 1[S], 2[N], 13[O],
TRP420CZ32843[O], 1[N], 24[C],
TRP420CE328424[C], 3[O], 1[N],
TRP420CE24841[S], 35[C], 11[O], 1[N],
TRP420NE150435[C], 1[S], 2[N], 12[O],
TRP420CZ252441[C], 10[O], 1[N],
TRP420CD235427[C], 1[N], 7[O],
TRP420CD140428[C], 1[S], 2[N], 9[O],
TRP420CG34424[C], 1[S], 2[N], 7[O],
TRP421CE26542[S], 35[C], 25[O], 3[N],
TRP421CZ262431[C], 2[S], 3[N], 26[O],
TRP421CZ35342[N], 22[O], 27[C], 2[S],
TRP421CG5542[S], 32[C], 19[O], 2[N],
TRP421CD16442[S], 36[C], 23[O], 3[N],
TRP421CD26043[N], 23[O], 32[C], 2[S],
TRP421CE35442[S], 27[C], 23[O], 2[N],
TRP421NE16643[N], 25[O], 36[C], 2[S],
ASP422CG1746[O], 11[C],
ASP422OD121412[C], 1[S], 8[O],
ASP422OD221415[C], 6[O],
ILE425CG21848[O], 10[C],
ILE425CG1341[C], 2[O],
ILE425CD120411[C], 8[O], 1[N],
ARG429CD442[O], 2[C],
ARG429CZ944[O], 5[C],
ARG429NE643[C], 3[O],
ARG429CG341[C], 2[O],
PHE464CD2242[C],
ARG465CZ31427[C], 1[S], 1[N], 2[O],
ARG465NE2342[O], 1[N], 1[S], 19[C],
ARG465CG1441[O], 13[C],
ARG465CD2041[S], 16[C], 2[O], 1[N],
ASN470CG241[O], 1[N],
ASN470OD1744[C], 1[S], 1[N], 1[O],
ASN470ND2141[N],
PHE472CZ24422[C], 1[N], 1[O],
PHE472CE119419[C],
PHE472CD118418[C],
PHE472CE22541[O], 1[N], 23[C],
PHE472CG18418[C],
PHE472CD220420[C],
LEU475CD1242[C],
LEU475CG242[C],
ASN478CG40429[C], 3[N], 8[O],
ASN478ND247432[C], 1[S], 3[N], 11[O],
ASN478OD143432[C], 8[O], 3[N],
ASP481OD23241[S], 18[C], 11[O], 2[N],
ASP481CG1146[O], 1[N], 4[C],
ASP481OD1643[O], 3[C],
ARG484CD141[O],
ARG484NE341[C], 2[O],
ARG484CZ542[O], 3[C],
GLU517OE112412[C],
GLU517CD14414[C],
GLU517CG949[C],
GLU517OE217417[C],
ASP527OD2747[C],
ASP527CG12412[C],
ASP527OD11841[O], 17[C],
HIS528ND14942[N], 9[O], 38[C],
HIS528CD242435[C], 1[N], 6[O],
HIS528NE259444[C], 1[S], 3[N], 11[O],
HIS528CG33427[C], 1[N], 5[O],
HIS528CE16443[N], 13[O], 47[C], 1[S],
THR529OG115415[C],
THR529CG2949[C],
ASN530OD1545[C],
ASN530ND2242[C],
ASN530CG343[C],
VAL531CG2646[C],
TYR533CD11141[S], 4[C], 4[O], 2[N],
TYR533CD2943[O], 1[N], 5[C],
TYR533CG843[O], 1[N], 4[C],
TYR533CE11542[N], 8[O], 4[C], 1[S],
TYR533CE21742[N], 7[O], 7[C], 1[S],
TYR533CZ1847[C], 1[S], 2[N], 8[O],
TYR537CZ6741[S], 44[C], 19[O], 3[N],
TYR537CE15943[N], 17[O], 38[C], 1[S],
TYR537CD244417[O], 3[N], 1[S], 23[C],
TYR537CD14141[S], 24[C], 13[O], 3[N],
TYR537CG3943[N], 16[O], 19[C], 1[S],
TYR537CE257436[C], 1[S], 3[N], 17[O],
ASN539ND2844[C], 4[O],
ASN539OD1141[C],
ASN539CG643[O], 1[N], 2[C],
VAL540CG13642[N], 16[O], 17[C], 1[S],
VAL540CG24242[N], 18[O], 21[C], 1[S],
ASP543CG543[C], 2[O],
ASP543OD1241[C], 1[O],
ASP543OD2745[C], 2[O],
GLN547NE2141[O],
ARG591CD4441[S], 24[C], 16[O], 3[N],
ARG591CG42420[C], 1[S], 3[N], 18[O],
ARG591CZ6843[N], 25[O], 38[C], 2[S],
ARG591NE64434[C], 2[S], 3[N], 25[O],
SER592OG42419[C], 2[S], 2[N], 19[O],
SER594OG141[O],
ARG595NE49423[C], 2[S], 2[N], 22[O],
ARG595CG18413[O], 2[S], 3[C],
ARG595CZ57429[C], 2[S], 2[N], 24[O],
ARG595CD3742[N], 18[O], 15[C], 2[S],
ASN597OD1644[O], 1[C], 1[S],
ASN597CG343[O],
ASN597ND2641[C], 1[S], 4[O],
SER598OG17410[O], 6[C], 1[S],
VAL602CG1141[O],
GLU606OE122410[O], 1[N], 1[S], 10[C],
GLU606OE21848[C], 1[S], 1[N], 8[O],
GLU606CG644[C], 2[O],
GLU606CD1541[N], 7[O], 7[C],
ARG609CZ442[O], 2[C],
ASN645OD1141[O],
ASN645ND2141[O],
ASN645CG141[O],
LEU703CD2343[C],
LEU703CG242[C],
LEU703CD1242[C],
GLU706OE125419[C], 5[O], 1[N],
GLU706CD26418[C], 1[N], 7[O],
GLU706CG745[C], 2[O],
GLU706OE239426[C], 1[S], 3[N], 9[O],
MET708CE40434[C], 1[N], 5[O],
MET708CG42410[O], 1[N], 31[C],
MET708SD52439[C], 1[S], 1[N], 11[O],
ASN709OD14642[N], 13[O], 30[C], 1[S],
ASN709CG5542[N], 18[O], 33[C], 2[S],
ASN709ND268424[O], 2[N], 3[S], 39[C],
GLU711CD44419[O], 1[N], 2[S], 22[C],
GLU711OE160425[O], 3[N], 2[S], 30[C],
GLU711OE23842[S], 17[C], 18[O], 1[N],
GLU711CG17411[O], 1[S], 5[C],
ASN896OD1141[O],
ASN896ND2441[S], 3[O],
ASN896CG141[O],
GLN899CD141[O],
GLN899NE2441[S], 3[O],
GLN899CG141[O],
Total = 147



Download csv file of statistical distribution of contacts