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 :C2_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 C2_S1
Complex: ADP_A_2(3JBZ) / Model_3(3JBZ/A) = [5.0] Download1365.9622.71MESKGGVGSSNGSGGTSSNRHPLIGQLRPIFQELESATPQTLPSIILKLEYVIEEEKDALFHRNSIKSYTANARTFPNWLNAQLRHLFEQPQTHMAGVQVLRALLPVEYVELNEMTKLFSELLVRCVLETADYNTAVEGGEVWGLLLNNGSSVVEGIIINCLQFSLALLMRGGHDEIFLREDVSHRGVDSEATVRSAMSPLVDSSRQGENAVLTDDDRFPKATKLSGCIFIQQLVRRVPSTIAPHVHNILECLRRAILDSNKLVRVSGGDALFYTLTISYRSTDPKFYSRWQNTFLEDAERSVMYGSDVVLHGCLLAFNAVLSATASREAEGRAVGFSNQGRKHILQFWTFINDNLVSTSHNSDVRAEVLNALPLLAQYDSTTFKEISVKHVRALAAAVFVGTEGKDERAMVFQVLARLFTVLPSLVVPFLDFMMKYIEASLTPQPLRDRCPEAVTCFATLSSVEPNAVRPFLRPLLGPLFAGSVTEHFARDVAKICTAFPELRSTCLSKVLEATKEQLLRMRNRPRHTSASSETDHSAIVRSLNSLGSLDFTGYSTLQFLCDAVIRYVSDPHEEVRRSAIDLCFKLALSGCSQSPCERTAVGVVIHRGREHLGLVNTVIRKLVSAAVADTESDIRLHTLEHLSTEFDYSLALQDICTALFPALHDHHQNRIAAVRLLGRLSSRNPSCILPMLRCVMVQCIMDIQLFHEPKRQEQAAVVLSAVVESAPAMARPYISSLLQDCVTRLQEENKPVPVITALLSLVGRLARYAEDDDVAVVAAIRPCVIRHILDSSSIQKKIEAIRALGDIIRTTKDVDVYETNPELLRVLLSALHGGFKETWPVRLDVLKLMGIIGAVDPVRAKEITRHLRDGGLSSSGAAAPAALQLSSSRGEEAIAQNVVKNVLGVLQLPCLSDDQCLCAVQVIANTLSLKEAASGCLTPMYRDILHTVVQQITLQAKIRENLFGVMTHIVYLYGQHIRPYLDELISTCVGFLPAAERGVLVEILCLLREMRRSLREEFSPSLSLVLPPLIQTVQADAAHSSEPVFAFLIEMGHLLDDHLHNVVPCVCEVASNPAYPVACRAAAADAIRHFARRLPRLVFHASRCVHCLCRVLKEMESHPLLFEQQPGASADAAQRRPAAELAAGGDTTASDVRSFVAVTLDAVRVVGRNLGSDFEKYTPLVFPLLDGYGQDGQDVKAFTLSTLRTSGRVVAPENAQAQEEETAARYRVNTQQLAQRRKAALEDNFAQLRSILLARDRETEEEWNLWLKQLAVELLRSSPSNAHGFAFALAQLHEPFARQMLHSAFAVCYAEMEPRTKEAVRALLGNVLRSDRVPSEVLQELLNLSEYMERLEMRFNPKEGSHSTYAGLLFDLKTLMGSSERCNFYAKALHYVEIQFYEATYEYERNVMRGQVRPLPPEEWSKLVQWCEKSIYLCNLLGLRESAEGMLKYIQRNFSFLTGKPPSELPLMMDAQLLEKLQWWSQSLRAYEKGLQAEPNKFSNMVGLMRSLDNLGDYGRLLESWKLFYPRITRKEASELAPYGAHAAWLLRCWDDMEKITAYMTDEGYVGTTAVFYRAVLATHKLQFHDAVPVIQNCRKRLDSTLSALVAESYDRAYGLFVGIQQLSELEEFAFVADNPQGLNHWQELWEKRLAAMAYEGWPGTLANHTLVIPLAQELEMWLRFVSLSRVHGRDRTSRDILFELLGKQTIAAALEQPRLPQPPIALAACQHFYDINERERAVELLETYLKKMDQAAPSLLDIGGGQASLAMCHAKLASWLFTVAKKKRQNVDAHYREYIRHHLEKATSLDSTNGTIWHTWARFNHDLVTHRSRGAASEVRRDEHVKHIVAAMDGYVRSVSCSQELEDMLGFLSLWFIHAALPQVQENAALQAEILQVSPTVWLKVLPQIIARLHSRDAVVSESVFQLLTIVAKAHPQALLYNLNVTLNSSVRGTESNTTEQMERKQAAQRLLGRIKEMHNHGRTMVKDAALVCQELVRCAVLWTELWFDELERAWFQWGRDKNAHNVFLVLQPLLEQLSHPNTLAESHFVAEFGELLGGACEYVEKAASTGNNVYMEDAWNRFKTAVKRMDEQINGMNSLALQLVSPRLMQSGKDLSLVVPGQYNEGGVYPRIASFQSTLRVMNSKQHPRRLYMTGTDGVLYKFLLKGHEDLRLDERVMQLLAFVNTLLEKHSAIQRRDCMIQVFSVTPLSENAGLVGWVDNCDTLHQLIKDYRVHSKYLSIEMNLMLSFNVDLDRLQVIQHVEPFEFALEQTEGADLANSLWMRAPSAESWLDRRTTYVCSLATMSMVGHILGLGDRHPSNLMIHSFSGRVVHIDFGDCFDVAQNRSAFPEKVPFRLTRMLVKAMEMGGIDGLFRHGCITVMGVLREEGSSILALLEAFVHDPLVSWWRDESEDGATASAAVASAAPSSSIPSAGAAAALGHYSQRAAYAAIGESFHKSRTAFASRTPASRSLAPRGRSFRAPQTSIASSPSAPPPLVSDRSSDILSNMSVNHTSEAKKVVNRIREKLEGREFAAWQLQASASAHAADDVGVAMKGQSEEDPMTSVSLGSAASAAPMASGEDGLSVQAQVSRLISEATSNENLCVHFQGWCPFW
Consensus
[pKd Mean = 5.00]
-1365
(s=0)
22
(s=0)
MESKGGVGSSNGSGGTSSNRHPLIGQLRPIFQELESATPQTLPSIILKLEYVIEEEKDALFHRNSIKSYTANARTFPNWLNAQLRHLFEQPQTHMAGVQVLRALLPVEYVELNEMTKLFSELLVRCVLETADYNTAVEGGEVWGLLLNNGSSVVEGIIINCLQFSLALLMRGGHDEIFLREDVSHRGVDSEATVRSAMSPLVDSSRQGENAVLTDDDRFPKATKLSGCIFIQQLVRRVPSTIAPHVHNILECLRRAILDSNKLVRVSGGDALFYTLTISYRSTDPKFYSRWQNTFLEDAERSVMYGSDVVLHGCLLAFNAVLSATASREAEGRAVGFSNQGRKHILQFWTFINDNLVSTSHNSDVRAEVLNALPLLAQYDSTTFKEISVKHVRALAAAVFVGTEGKDERAMVFQVLARLFTVLPSLVVPFLDFMMKYIEASLTPQPLRDRCPEAVTCFATLSSVEPNAVRPFLRPLLGPLFAGSVTEHFARDVAKICTAFPELRSTCLSKVLEATKEQLLRMRNRPRHTSASSETDHSAIVRSLNSLGSLDFTGYSTLQFLCDAVIRYVSDPHEEVRRSAIDLCFKLALSGCSQSPCERTAVGVVIHRGREHLGLVNTVIRKLVSAAVADTESDIRLHTLEHLSTEFDYSLALQDICTALFPALHDHHQNRIAAVRLLGRLSSRNPSCILPMLRCVMVQCIMDIQLFHEPKRQEQAAVVLSAVVESAPAMARPYISSLLQDCVTRLQEENKPVPVITALLSLVGRLARYAEDDDVAVVAAIRPCVIRHILDSSSIQKKIEAIRALGDIIRTTKDVDVYETNPELLRVLLSALHGGFKETWPVRLDVLKLMGIIGAVDPVRAKEITRHLRDGGLSSSGAAAPAALQLSSSRGEEAIAQNVVKNVLGVLQLPCLSDDQCLCAVQVIANTLSLKEAASGCLTPMYRDILHTVVQQITLQAKIRENLFGVMTHIVYLYGQHIRPYLDELISTCVGFLPAAERGVLVEILCLLREMRRSLREEFSPSLSLVLPPLIQTVQADAAHSSEPVFAFLIEMGHLLDDHLHNVVPCVCEVASNPAYPVACRAAAADAIRHFARRLPRLVFHASRCVHCLCRVLKEMESHPLLFEQQPGASADAAQRRPAAELAAGGDTTASDVRSFVAVTLDAVRVVGRNLGSDFEKYTPLVFPLLDGYGQDGQDVKAFTLSTLRTSGRVVAPENAQAQEEETAARYRVNTQQLAQRRKAALEDNFAQLRSILLARDRETEEEWNLWLKQLAVELLRSSPSNAHGFAFALAQLHEPFARQMLHSAFAVCYAEMEPRTKEAVRALLGNVLRSDRVPSEVLQELLNLSEYMERLEMRFNPKEGSHSTYAGLLFDLKTLMGSSERCNFYAKALHYVEIQFYEATYEYERNVMRGQVRPLPPEEWSKLVQWCEKSIYLCNLLGLRESAEGMLKYIQRNFSFLTGKPPSELPLMMDAQLLEKLQWWSQSLRAYEKGLQAEPNKFSNMVGLMRSLDNLGDYGRLLESWKLFYPRITRKEASELAPYGAHAAWLLRCWDDMEKITAYMTDEGYVGTTAVFYRAVLATHKLQFHDAVPVIQNCRKRLDSTLSALVAESYDRAYGLFVGIQQLSELEEFAFVADNPQGLNHWQELWEKRLAAMAYEGWPGTLANHTLVIPLAQELEMWLRFVSLSRVHGRDRTSRDILFELLGKQTIAAALEQPRLPQPPIALAACQHFYDINERERAVELLETYLKKMDQAAPSLLDIGGGQASLAMCHAKLASWLFTVAKKKRQNVDAHYREYIRHHLEKATSLDSTNGTIWHTWARFNHDLVTHRSRGAASEVRRDEHVKHIVAAMDGYVRSVSCSQELEDMLGFLSLWFIHAALPQVQENAALQAEILQVSPTVWLKVLPQIIARLHSRDAVVSESVFQLLTIVAKAHPQALLYNLNVTLNSSVRGTESNTTEQMERKQAAQRLLGRIKEMHNHGRTMVKDAALVCQELVRCAVLWTELWFDELERAWFQWGRDKNAHNVFLVLQPLLEQLSHPNTLAESHFVAEFGELLGGACEYVEKAASTGNNVYMEDAWNRFKTAVKRMDEQINGMNSLALQLVSPRLMQSGKDLSLVVPGQYNEGGVYPRIASFQSTLRVMNSKQHPRRLYMTGTDGVLYKFLLKGHEDLRLDERVMQLLAFVNTLLEKHSAIQRRDCMIQVFSVTPLSENAGLVGWVDNCDTLHQLIKDYRVHSKYLSIEMNLMLSFNVDLDRLQVIQHVEPFEFALEQTEGADLANSLWMRAPSAESWLDRRTTYVCSLATMSMVGHILGLGDRHPSNLMIHSFSGRVVHIDFGDCFDVAQNRSAFPEKVPFRLTRMLVKAMEMGGIDGLFRHGCITVMGVLREEGSSILALLEAFVHDPLVSWWRDESEDGATASAAVASAAPSSSIPSAGAAAALGHYSQRAAYAAIGESFHKSRTAFASRTPASRSLAPRGRSFRAPQTSIASSPSAPPPLVSDRSSDILSNMSVNHTSEAKKVVNRIREKLEGREFAAWQLQASASAHAADDVGVAMKGQSEEDPMTSVSLGSAASAAPMASGEDGLSVQAQVSRLISEATSNENLCVHFQGWCPFW



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]
MET2141O412[O], 2[C],
MET2141CE2217[O], 4[N], 10[C], 1[P],
MET2141CG1415[O], 1[N], 7[C], 1[P],
MET2141SD2218[O], 3[N], 9[C], 2[P],
MET2141CA411[O], 3[C],
MET2141C311[O], 2[C],
MET2141CB1014[O], 1[N], 5[C],
ASN2142C212[C],
ASN2142O513[O], 2[C],
ASN2142N111[C],
SER2143CB1217[O], 3[C], 2[P],
SER2143N111[C],
SER2143CA412[O], 2[C],
SER2143C211[O], 1[C],
SER2143OG1419[O], 3[C], 2[P],
LYS2144CA212[O],
LYS2144N412[O], 1[C], 1[P],
LYS2144C212[O],
LYS2144CB312[O], 1[P],
GLN2145OE1514[O], 1[P],
GLN2145CG413[O], 1[P],
GLN2145N413[O], 1[P],
GLN2145CD514[O], 1[P],
GLN2145CB614[O], 1[C], 1[P],
GLN2145C111[O],
GLN2145NE21017[O], 1[C], 2[P],
GLN2145CA413[O], 1[P],
PRO2147CD1317[O], 4[C], 2[P],
PRO2147CB1415[O], 2[N], 5[C], 2[P],
PRO2147N513[O], 2[C],
PRO2147O111[O],
PRO2147CA412[O], 2[C],
PRO2147CG2019[O], 2[N], 7[C], 2[P],
PRO2147C212[O],
ARG2149NE812[O], 2[N], 4[C],
ARG2149CD211[O], 1[C],
ARG2149CZ512[O], 1[N], 2[C],
ARG2149CG311[O], 1[N], 1[C],
LYS2161O412[N], 2[C],
PHE2162C512[N], 3[C],
LEU2163N1015[C], 5[N],
LEU2163CD12014[O], 5[N], 10[C], 1[P],
LEU2163CB1713[O], 5[N], 9[C],
LEU2163CG2115[O], 5[N], 10[C], 1[P],
LEU2163C311[N], 2[C],
LEU2163CA1211[O], 5[N], 6[C],
LEU2163O412[N], 2[C],
LEU2163CD22417[O], 5[N], 10[C], 2[P],
LYS2165CE2318[O], 4[N], 9[C], 2[P],
LYS2165CG1315[O], 2[N], 4[C], 2[P],
LYS2165NZ2319[O], 3[N], 9[C], 2[P],
LYS2165CD1818[O], 2[N], 6[C], 2[P],
LYS2165CB514[O], 1[P],
HIS2167C111[O],
HIS2167O111[O],
GLU2168OE11217[O], 1[N], 2[C], 2[P],
GLU2168CA111[O],
GLU2168CG715[O], 2[P],
GLU2168CD1017[O], 1[C], 2[P],
GLU2168OE21017[O], 1[C], 2[P],
GLU2168CB413[O], 1[P],
ASP2173OD2211[O], 1[N],
MET2177CE111[N],
VAL2202C111[N],
VAL2202O111[N],
PHE2203CB613[C], 3[N],
PHE2203O111[N],
PHE2203CG714[C], 3[N],
PHE2203CE2713[N], 4[C],
PHE2203CE1713[N], 4[C],
PHE2203C111[N],
PHE2203CD1813[N], 5[C],
PHE2203N111[N],
PHE2203CA312[N], 1[C],
PHE2203CD2714[C], 3[N],
PHE2203CZ811[O], 3[N], 4[C],
SER2204CA111[N],
SER2204O211[N], 1[C],
SER2204C111[N],
SER2204N111[N],
VAL2205CG2111[N],
VAL2215N412[C], 2[N],
VAL2215CG11211[O], 5[N], 6[C],
VAL2215C914[N], 5[C],
VAL2215CA713[N], 4[C],
VAL2215CB1111[O], 5[C], 5[N],
VAL2215CG2911[O], 4[C], 4[N],
VAL2215O1015[C], 5[N],
GLY2216CA814[C], 4[N],
GLY2216N714[C], 3[N],
GLY2216O1015[C], 5[N],
GLY2216C1015[C], 5[N],
TRP2217CE31612[O], 5[N], 9[C],
TRP2217CZ31914[O], 5[N], 10[C],
TRP2217CA1115[N], 6[C],
TRP2217CZ21612[O], 5[N], 9[C],
TRP2217CD21412[O], 5[N], 7[C],
TRP2217N1015[C], 5[N],
TRP2217CE21412[O], 5[N], 7[C],
TRP2217C914[C], 5[N],
TRP2217NE1914[N], 5[C],
TRP2217CB1115[N], 6[C],
TRP2217CD1814[C], 4[N],
TRP2217O713[N], 4[C],
TRP2217CG1115[N], 6[C],
VAL2218CG21015[C], 5[N],
VAL2218O914[C], 5[N],
VAL2218CB914[C], 5[N],
VAL2218CG1713[N], 4[C],
VAL2218CA814[C], 4[N],
VAL2218C713[N], 4[C],
VAL2218N1015[C], 5[N],
ASP2219O211[C], 1[N],
ASP2219CB111[C],
ASP2219OD1211[C], 1[N],
ASP2219C211[C], 1[N],
ASP2219N513[N], 2[C],
ASP2219CA311[C], 2[N],
ASN2220N111[C],
ASN2220C111[C],
CYS2221O911[O], 3[N], 5[C],
CYS2221C611[O], 2[N], 3[C],
CYS2221CA412[C], 2[N],
CYS2221CB911[O], 3[N], 5[C],
CYS2221N311[C], 2[N],
CYS2221SG513[N], 2[C],
ASP2222CB111[O],
ASP2222C612[O], 1[N], 3[C],
ASP2222N511[O], 2[N], 2[C],
ASP2222O211[O], 1[C],
ASP2222CA411[O], 1[N], 2[C],
THR2223C312[O], 1[C],
THR2223N912[O], 2[N], 5[C],
THR2223CA612[O], 1[N], 3[C],
THR2223OG1814[O], 4[C],
THR2223CB1114[O], 2[N], 5[C],
THR2223O212[O],
THR2223CG21916[O], 3[N], 9[C], 1[P],
LEU2224N111[O],
HIS2225CD2111[O],
HIS2225CB111[O],
HIS2225CG111[O],
GLN2226CG111[O],
GLN2226OE1312[O], 1[C],
GLN2226N111[O],
GLN2226NE2111[O],
GLN2226CD111[O],
GLN2226CB212[O],
ASP2315OD2312[O], 1[P],
ASP2315OD1111[O],
ASP2315CG111[O],
ASP2315O111[O],
HIS2317NE2715[O], 2[P],
HIS2317CE1816[O], 2[P],
HIS2317CG111[O],
HIS2317CD2313[O],
HIS2317ND1414[O],
PRO2318C111[O],
PRO2318O211[O], 1[C],
SER2319C1819[O], 1[N], 6[C], 2[P],
SER2319CB1519[O], 4[C], 2[P],
SER2319OG1116[O], 4[C], 1[P],
SER2319O2219[O], 3[N], 8[C], 2[P],
SER2319CA1217[O], 4[C], 1[P],
SER2319N312[O], 1[C],
ASN2320CA1116[O], 3[C], 2[P],
ASN2320O312[O], 1[P],
ASN2320OD11618[O], 1[N], 5[C], 2[P],
ASN2320N1116[O], 3[C], 2[P],
ASN2320CB916[O], 1[C], 2[P],
ASN2320C714[O], 2[C], 1[P],
ASN2320ND2816[O], 2[P],
ASN2320CG1118[O], 1[C], 2[P],
LEU2321O412[O], 2[C],
LEU2321C211[O], 1[C],
LEU2321N312[O], 1[C],
MET2322CE2216[O], 5[N], 10[C], 1[P],
MET2322CB1212[O], 3[N], 7[C],
MET2322SD1814[O], 5[N], 9[C],
MET2322CG1512[O], 5[N], 8[C],
VAL2331CG1512[N], 3[C],
VAL2331CB312[N], 1[C],
HIS2332C412[C], 2[N],
HIS2332O512[C], 3[N],
ILE2333CA1413[O], 5[N], 5[C], 1[P],
ILE2333CG22116[O], 5[N], 9[C], 1[P],
ILE2333O613[O], 1[N], 1[C], 1[P],
ILE2333CB2418[O], 5[N], 10[C], 1[P],
ILE2333C1214[O], 4[C], 3[N], 1[P],
ILE2333N1012[O], 4[C], 4[N],
ILE2333CG12619[O], 5[N], 10[C], 2[P],
ILE2333CD127110[O], 5[N], 10[C], 2[P],
ASP2334CB1317[O], 1[N], 3[C], 2[P],
ASP2334OD1917[O], 2[P],
ASP2334CG1217[O], 1[N], 2[C], 2[P],
ASP2334N1415[O], 4[C], 3[N], 2[P],
ASP2334OD21619[O], 1[N], 4[C], 2[P],
ASP2334C614[O], 2[P],
ASP2334CA1117[O], 1[N], 1[C], 2[P],
ASP2334O413[O], 1[P],
PHE2335N212[O],
PHE2335CE1111[N],
GLY2336N111[O],
Total = 203



Download csv file of statistical distribution of contacts