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

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 5R1_A_2(2XK8) / Model_12(2XK8/A) = [5.1] Download887.5617.30MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID
Complex: VGK_A_2(2WQO) / Model_7(2WQO/A) = [4.8] Download1030.7819.80MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID
Complex: T3M_A_2(2XKD) / Model_14(2XKD/A) = [4.7] Download918.4821.19MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID
Complex: EQH_A_2(2XK6) / Model_10(2XK6/A) = [4.5] Download1117.5619.80MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID
Complex: WI2_A_2(2XKE) / Model_16(2XKE/A) = [4.4] Download921.9718.86MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID
Consensus
[pKd Mean = 4.70]		-975
(s=86)		19
(s=1)		MGGGLSKSQLNVHYQGATEVESTYIVTKTDPNNNVVGAASATKPLSVVDAQWARNATEPGRDGVAVSAAAAAAAAPRKEEARGLGTAPARAGSALDGVGGNRGTNSATSAVDDNGSPIPIRNGGSHVGYICLSDIIGDKDSHSKYIKISSIGRGAYGEAYVVKRNPAYDAAARPMVEAQIQSNALANPTQPNGLYVAKIMDLRAMVSQDRQYAQTEIMCLAHTHHFAIIRYYEHYVLDSDDETVVIVTELADHGDLRRNLYNASAVRPFLEAGSQATTGGNAGTNDSRMLLTEREAGTYFVQLLLALHHISARRMIHRDIKSANVLLTSRGFLKLGDFGFSQKYESTVSSETIAGTFLGTPYYLSPEMWKGKRYGKKADVWAAGVVLYEMLMGGRRPFEAASLPELRMCVLEEEFVPPTGPPTSGAADVNSQEGGQPKFSNDMRELLVAIFQKAPEKRPSAEELLHKPVMQHYLYVFEKYVHSLISYDAAALAANPTMDRQGLYFADPGDQAMVLQGIAEGKAAIQQVTKRTISENASARFEGVVYKDNHNGVWKERYLLLDGATLTISLSKGKEAVGGGERSKRVLLSSIKSVSPCEVEDAHVRVVNAASPSDGYKPPYAFAIAMHSSNSIVFGVASAEELDHWMQALMRALQID



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]
LEU194O1101[N],
TYR195C431020[N], 23[C],
TYR195O411020[N], 21[C],
TYR195CA281018[N], 10[C],
TYR195CB2102[N],
VAL196CB153102[F], 2[S], 3[O], 31[N], 115[C],
VAL196N721046[C], 26[N],
VAL196C78102[S], 53[C], 23[N],
VAL196CG1163102[F], 4[S], 4[O], 31[N], 122[C],
VAL196CG2180102[F], 4[S], 14[O], 32[N], 128[C],
VAL196O56102[S], 22[N], 32[C],
VAL196CA99102[S], 66[C], 31[N],
ALA197CA30109[N], 21[C],
ALA197N621039[C], 23[N],
ALA197O74103[F], 6[O], 13[N], 51[C], 1[P],
ALA197C63101[F], 4[O], 10[N], 48[C],
LYS198CB98102[F], 1[S], 22[O], 6[N], 66[C], 1[P],
LYS198N691015[O], 45[C], 9[N],
LYS198CE145106[F], 2[S], 29[O], 13[N], 93[C], 2[P],
LYS198CG113104[F], 2[S], 25[O], 9[N], 71[C], 2[P],
LYS198CD130105[F], 2[S], 27[O], 12[N], 82[C], 2[P],
LYS198C13105[O], 8[C],
LYS198O4104[O],
LYS198NZ151106[F], 2[S], 29[O], 13[N], 99[C], 2[P],
LYS198CA73102[F], 19[O], 4[N], 47[C], 1[P],
ILE199O2102[O],
ILE199N4103[O], 1[C],
MET200CG1101[O],
LEU220CD113108[O], 2[N], 3[C],
LEU220CB2102[O],
LEU220CD2231011[O], 2[N], 10[C],
LEU220CG13108[O], 2[N], 3[C],
ILE228C2101[O], 1[C],
ILE228CA1101[C],
ILE228O1101[C],
ILE228CG22101[O], 1[C],
ILE229CG1146102[S], 17[O], 31[N], 96[C],
ILE229CB125102[S], 16[O], 78[C], 29[N],
ILE229CD1148102[S], 11[O], 32[N], 103[C],
ILE229N38102[S], 9[O], 18[C], 9[N],
ILE229C39102[S], 8[O], 20[C], 9[N],
ILE229CA74102[S], 9[O], 12[N], 51[C],
ILE229O38102[S], 9[O], 18[C], 9[N],
ILE229CG2145102[S], 17[O], 32[N], 94[C],
ARG230C11101[O], 2[C], 8[N],
ARG230CA8101[O], 1[C], 6[N],
ARG230O25102[S], 1[O], 13[C], 9[N],
ARG230N24102[S], 2[O], 12[C], 8[N],
TYR231CZ711015[O], 47[C], 9[N],
TYR231CE1761015[O], 52[C], 9[N],
TYR231CA1101[C],
TYR231CD1601015[O], 8[N], 37[C],
TYR231CB7106[O], 1[C],
TYR231N1101[C],
TYR231CG331011[O], 22[C],
TYR231CE2521014[O], 34[C], 4[N],
TYR231CD2371010[O], 26[C], 1[N],
ILE246CG2241012[O], 1[N], 11[C],
ILE246CD111108[O], 3[C],
ILE246CG17106[O], 1[C],
ILE246CB181011[O], 1[N], 6[C],
ILE246O31108[O], 17[C], 6[N],
VAL247C8108[N],
THR248C71102[S], 1[O], 45[C], 23[N],
THR248CA79102[S], 5[O], 48[C], 24[N],
THR248O64102[S], 39[C], 23[N],
THR248CG2122102[S], 17[O], 82[C], 21[N],
THR248CB118102[S], 13[O], 25[N], 78[C],
THR248OG1141102[S], 16[O], 93[C], 30[N],
THR248N26102[S], 10[N], 14[C],
GLU249O141102[S], 2[O], 105[C], 32[N],
GLU249CD291018[N], 11[C],
GLU249CA69102[S], 22[N], 45[C],
GLU249OE224101[S], 12[N], 11[C],
GLU249N70102[S], 1[O], 44[C], 23[N],
GLU249C103102[S], 71[C], 30[N],
GLU249CG56101[S], 22[N], 33[C],
GLU249CB50102[S], 20[N], 28[C],
GLU249OE121106[C], 15[N],
LEU250CB941027[N], 67[C],
LEU250CD1149102[S], 7[O], 31[N], 109[C],
LEU250N87102[S], 55[C], 30[N],
LEU250CA117102[S], 84[C], 31[N],
LEU250CG109105[O], 27[N], 77[C],
LEU250CD279104[O], 21[N], 54[C],
LEU250O801027[N], 53[C],
LEU250C116102[S], 83[C], 31[N],
ALA251O176104[S], 15[O], 31[N], 126[C],
ALA251CA144104[S], 6[O], 103[C], 31[N],
ALA251N151104[S], 6[O], 110[C], 31[N],
ALA251CB171104[S], 7[O], 31[N], 129[C],
ALA251C150103[S], 7[O], 109[C], 31[N],
ASP252C115102[S], 9[O], 88[C], 16[N],
ASP252CB60105[O], 45[C], 10[N],
ASP252OD28108[C],
ASP252CA111102[S], 5[O], 20[N], 84[C],
ASP252O104102[S], 10[O], 81[C], 11[N],
ASP252N121102[S], 5[O], 27[N], 87[C],
ASP252OD173105[O], 57[C], 11[N],
ASP252CG47105[O], 32[C], 10[N],
HIS253CB38105[O], 33[C],
HIS253CA96102[S], 9[O], 75[C], 10[N],
HIS253O98102[S], 14[O], 2[N], 80[C],
HIS253C119102[S], 15[O], 84[C], 18[N],
HIS253CG5105[C],
HIS253N112102[S], 9[O], 85[C], 16[N],
HIS253CD24104[C],
GLY254O174103[S], 15[O], 29[N], 127[C],
GLY254N149102[S], 15[O], 22[N], 110[C],
GLY254CA175101[F], 2[S], 17[O], 26[N], 129[C],
GLY254C181102[S], 16[O], 25[N], 138[C],
ASP255CA157102[S], 16[O], 15[N], 124[C],
ASP255OD1144105[F], 2[S], 18[O], 10[N], 109[C],
ASP255O74102[S], 13[O], 1[N], 58[C],
ASP255CG132104[F], 2[S], 18[O], 9[N], 99[C],
ASP255C80102[S], 10[O], 2[N], 66[C],
ASP255CB184104[F], 4[S], 20[O], 14[N], 142[C],
ASP255N185102[F], 2[S], 17[O], 24[N], 140[C],
ASP255OD298102[F], 2[S], 11[O], 5[N], 78[C],
LEU256CA1101[C],
LEU256N32102[S], 5[O], 25[C],
LEU256C1101[C],
ALA263N17104[O], 13[C],
ALA263O1101[C],
ALA263CA8108[C],
ALA263CB19105[O], 14[C],
ALA263C9102[O], 7[C],
SER264CB64102[S], 15[O], 1[N], 46[C],
SER264O6101[N], 5[C],
SER264C10103[O], 1[N], 6[C],
SER264N34109[O], 1[N], 24[C],
SER264CA36109[O], 1[N], 26[C],
SER264OG87102[F], 2[S], 16[O], 1[N], 66[C],
ALA265N5105[C],
ARG318CZ11106[O], 1[N], 4[C],
ARG318NE3102[O], 1[C],
ASP319CG1101[O],
ASP319OD23102[O], 1[P],
LYS321CG1101[O],
LYS321O2102[C],
LYS321CE10105[O], 4[C], 1[P],
LYS321NZ10105[O], 4[C], 1[P],
LYS321CD2102[O],
SER322C6106[C],
SER322O12101[O], 11[C],
ALA323CB311010[O], 20[C], 1[P],
ALA323CA28109[O], 19[C],
ALA323O169105[F], 4[S], 29[O], 14[N], 115[C], 2[P],
ALA323C74102[S], 17[O], 3[N], 50[C], 2[P],
ALA323N10101[O], 9[C],
ASN324CA86102[S], 20[O], 3[N], 59[C], 2[P],
ASN324O61102[S], 15[O], 41[C], 3[N],
ASN324C63102[S], 12[O], 3[N], 46[C],
ASN324N421010[O], 1[N], 31[C],
ASN324CB60101[S], 18[O], 2[N], 38[C], 1[P],
ASN324ND258101[S], 18[O], 2[N], 37[C],
ASN324OD174101[S], 22[O], 4[N], 45[C], 2[P],
ASN324CG68102[S], 22[O], 3[N], 39[C], 2[P],
VAL325C37104[S], 3[O], 5[N], 25[C],
VAL325O51102[S], 2[O], 6[N], 41[C],
VAL325CA16102[O], 14[C],
VAL325N31102[S], 4[O], 25[C],
LEU326CB176104[S], 5[O], 31[N], 136[C],
LEU326CG230102[F], 4[S], 25[O], 33[N], 166[C],
LEU326CA136104[S], 2[O], 99[C], 31[N],
LEU326CD1233102[F], 4[S], 28[O], 33[N], 166[C],
LEU326CD2249103[F], 4[S], 31[O], 33[N], 177[C], 1[P],
LEU326N77104[S], 3[O], 13[N], 57[C],
LEU326C77103[S], 21[N], 53[C],
LEU327C441034[C], 10[N],
LEU327CA11104[N], 7[C],
LEU327O110102[S], 5[O], 26[N], 77[C],
LEU327N89102[S], 21[N], 66[C],
THR328N15109[N], 6[C],
THR328CG213103[C], 10[N],
THR328CA16109[N], 7[C],
LYS334CB15101[S], 8[C], 6[N],
LYS334O22102[S], 3[O], 17[C],
LYS334CD7107[N],
LYS334C14101[S], 2[O], 11[C],
LEU335CA13103[O], 10[C],
LEU335C45102[S], 10[O], 2[N], 31[C],
LEU335CB1101[C],
LEU335N3102[O], 1[C],
LEU335O46102[S], 10[O], 31[C], 3[N],
GLY336N71102[S], 16[O], 47[C], 6[N],
GLY336O59102[S], 16[O], 3[N], 38[C],
GLY336C81102[S], 20[O], 53[C], 6[N],
GLY336CA107102[S], 20[O], 14[N], 71[C],
ASP337OD178101[S], 22[O], 47[C], 6[N], 2[P],
ASP337O79102[S], 23[O], 3[N], 49[C], 2[P],
ASP337CB72101[S], 19[O], 46[C], 6[N],
ASP337OD275101[S], 24[O], 6[N], 42[C], 2[P],
ASP337CG80102[S], 24[O], 6[N], 46[C], 2[P],
ASP337N96102[S], 21[O], 8[N], 65[C],
ASP337CA76102[S], 21[O], 48[C], 5[N],
ASP337C72102[S], 21[O], 2[N], 47[C],
PHE338CG441014[O], 2[N], 28[C],
PHE338CE1511010[O], 4[N], 37[C],
PHE338CE234109[O], 2[N], 23[C],
PHE338C371018[O], 2[N], 16[C], 1[P],
PHE338CD1501013[O], 3[N], 34[C],
PHE338CD2331010[O], 1[N], 22[C],
PHE338CB401015[O], 2[N], 23[C],
PHE338O341018[O], 2[N], 12[C], 2[P],
PHE338CZ40101[S], 10[O], 3[N], 26[C],
PHE338N501017[O], 2[N], 31[C],
PHE338CA431016[O], 2[N], 25[C],
GLY339O11103[O], 1[N], 7[C],
GLY339C9103[O], 1[N], 5[C],
GLY339CA17109[O], 1[N], 5[C], 2[P],
GLY339N17108[O], 1[N], 7[C], 1[P],
SER341OG4103[O], 1[P],
GLN342OE13102[O], 1[P],
GLN342CG2102[O],
GLN342CD2102[O],
GLN342CB3102[O], 1[P],
VAL348CG11101[O],
Total = 218



Download csv file of statistical distribution of contacts