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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MNT_A_4(4LJ7) / Model_8(4LJ7/A) = [9.3] Download1552.0018.43MLCQNCKINDSTIHLYTNLNGKQKQIDLCQNCYKIIKTDPNNSLFKGMTDLNNRDFDPFGDFFNDLNNFRPSSNTPPIPPTQSGGGYGGNGGYGSQNRGSAQTPPPSQEKGLLEEFGINVTEIARRGDIDPVIGRDDEIIRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPHKLQGKQVIRLDVVSLVQGTGIRGQFEERMQKLMEEIRKREDIILFIDEIHEIVGAGSASDGNMDAGNILKPALARGELQLVGATTLNEYRIIEKDAALERRMQPVKVDEPTVDETITILKGIQKKYEDYHHVQYTDAAIEAAATLSNRYIQDRFLPDKAIDLLDEAGSKMNLTLNFVDPKVIDQRLIEAENLKSQATREEDFEKAAYFRDQIAKYKEMQKKKITDQDTPIISEKTIEHIIEQKTNIPVGDLKEKEQSQLIHLAEDLKSHVIGQDDAVDKIAKAIRRNRVGLGTPNRPIGSFLFVGPTGVGKTELSKQLAIELFGSADSMIRFDMSEYMEKHSVAKLVGAPPGYVGYDEAGQLTEKVRHNPYSLILLDEVEKAHPDVMHMFLQVLDDGRLTDGQGRTVSFKDAIIIMTSNAGTGKTEASVGFGAAREGRTNSVLGELGNFFSPEFMNRFDGIIEFKALSKDNLLQIVELMLADVNKRLSSNNIRLDVTDKVKEKLVDLGYDPKMGARPLRRTIQDYIEDTITDYYLENPSEKDLKAVMTSKGNIQIKSAKKAEVKSSEKEK
Complex: ACP_A_2(4LJ9) / Model_9(4LJ9/A) = [6.7] Download1219.1419.54MLCQNCKINDSTIHLYTNLNGKQKQIDLCQNCYKIIKTDPNNSLFKGMTDLNNRDFDPFGDFFNDLNNFRPSSNTPPIPPTQSGGGYGGNGGYGSQNRGSAQTPPPSQEKGLLEEFGINVTEIARRGDIDPVIGRDDEIIRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPHKLQGKQVIRLDVVSLVQGTGIRGQFEERMQKLMEEIRKREDIILFIDEIHEIVGAGSASDGNMDAGNILKPALARGELQLVGATTLNEYRIIEKDAALERRMQPVKVDEPTVDETITILKGIQKKYEDYHHVQYTDAAIEAAATLSNRYIQDRFLPDKAIDLLDEAGSKMNLTLNFVDPKVIDQRLIEAENLKSQATREEDFEKAAYFRDQIAKYKEMQKKKITDQDTPIISEKTIEHIIEQKTNIPVGDLKEKEQSQLIHLAEDLKSHVIGQDDAVDKIAKAIRRNRVGLGTPNRPIGSFLFVGPTGVGKTELSKQLAIELFGSADSMIRFDMSEYMEKHSVAKLVGAPPGYVGYDEAGQLTEKVRHNPYSLILLDEVEKAHPDVMHMFLQVLDDGRLTDGQGRTVSFKDAIIIMTSNAGTGKTEASVGFGAAREGRTNSVLGELGNFFSPEFMNRFDGIIEFKALSKDNLLQIVELMLADVNKRLSSNNIRLDVTDKVKEKLVDLGYDPKMGARPLRRTIQDYIEDTITDYYLENPSEKDLKAVMTSKGNIQIKSAKKAEVKSSEKEK
Complex: ADP_A_4(4FCV) / Model_124(4FCV/A) = [6.7] Download1073.6822.33MLCQNCKINDSTIHLYTNLNGKQKQIDLCQNCYKIIKTDPNNSLFKGMTDLNNRDFDPFGDFFNDLNNFRPSSNTPPIPPTQSGGGYGGNGGYGSQNRGSAQTPPPSQEKGLLEEFGINVTEIARRGDIDPVIGRDDEIIRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPHKLQGKQVIRLDVVSLVQGTGIRGQFEERMQKLMEEIRKREDIILFIDEIHEIVGAGSASDGNMDAGNILKPALARGELQLVGATTLNEYRIIEKDAALERRMQPVKVDEPTVDETITILKGIQKKYEDYHHVQYTDAAIEAAATLSNRYIQDRFLPDKAIDLLDEAGSKMNLTLNFVDPKVIDQRLIEAENLKSQATREEDFEKAAYFRDQIAKYKEMQKKKITDQDTPIISEKTIEHIIEQKTNIPVGDLKEKEQSQLIHLAEDLKSHVIGQDDAVDKIAKAIRRNRVGLGTPNRPIGSFLFVGPTGVGKTELSKQLAIELFGSADSMIRFDMSEYMEKHSVAKLVGAPPGYVGYDEAGQLTEKVRHNPYSLILLDEVEKAHPDVMHMFLQVLDDGRLTDGQGRTVSFKDAIIIMTSNAGTGKTEASVGFGAAREGRTNSVLGELGNFFSPEFMNRFDGIIEFKALSKDNLLQIVELMLADVNKRLSSNNIRLDVTDKVKEKLVDLGYDPKMGARPLRRTIQDYIEDTITDYYLENPSEKDLKAVMTSKGNIQIKSAKKAEVKSSEKEK
Consensus
[pKd Mean = 7.57]		-1281
(s=200)		20
(s=1)		MLCQNCKINDSTIHLYTNLNGKQKQIDLCQNCYKIIKTDPNNSLFKGMTDLNNRDFDPFGDFFNDLNNFRPSSNTPPIPPTQSGGGYGGNGGYGSQNRGSAQTPPPSQEKGLLEEFGINVTEIARRGDIDPVIGRDDEIIRVIEILNRRTKNNPVLIGEPGVGKTAVVEGLAQKIVDGDVPHKLQGKQVIRLDVVSLVQGTGIRGQFEERMQKLMEEIRKREDIILFIDEIHEIVGAGSASDGNMDAGNILKPALARGELQLVGATTLNEYRIIEKDAALERRMQPVKVDEPTVDETITILKGIQKKYEDYHHVQYTDAAIEAAATLSNRYIQDRFLPDKAIDLLDEAGSKMNLTLNFVDPKVIDQRLIEAENLKSQATREEDFEKAAYFRDQIAKYKEMQKKKITDQDTPIISEKTIEHIIEQKTNIPVGDLKEKEQSQLIHLAEDLKSHVIGQDDAVDKIAKAIRRNRVGLGTPNRPIGSFLFVGPTGVGKTELSKQLAIELFGSADSMIRFDMSEYMEKHSVAKLVGAPPGYVGYDEAGQLTEKVRHNPYSLILLDEVEKAHPDVMHMFLQVLDDGRLTDGQGRTVSFKDAIIIMTSNAGTGKTEASVGFGAAREGRTNSVLGELGNFFSPEFMNRFDGIIEFKALSKDNLLQIVELMLADVNKRLSSNNIRLDVTDKVKEKLVDLGYDPKMGARPLRRTIQDYIEDTITDYYLENPSEKDLKAVMTSKGNIQIKSAKKAEVKSSEKEK



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]
HIS451ND1232[C],
HIS451CG633[N], 3[C],
VAL452CG13232[O], 15[C], 15[N],
VAL452CG234315[N], 15[C], 4[O],
ILE453CG13231[O], 16[C], 15[N],
ILE453CD121312[C], 9[N],
ILE453CG224312[C], 12[N],
GLN455CG24315[C], 9[N],
GLN455NE22332[O], 9[N], 12[C],
GLN455OE1733[C], 4[N],
GLN455CD1637[C], 9[N],
VAL459CG2131[N],
PHE485CE1131[O],
PHE485CD2232[O],
PHE485CD1232[O],
PHE485CE2131[O],
PRO488CG131[O],
PRO488CD232[O],
THR489CG230320[O], 3[C], 7[P],
THR489OG11934[P], 1[C], 14[O],
VAL491CG24139[C], 6[P], 9[N], 17[O],
VAL491CG143313[C], 6[P], 9[N], 15[O],
LYS493NZ16312[O], 4[P],
LYS493CE20315[O], 4[P], 1[C],
LYS493CD2531[C], 7[P], 17[O],
LYS493CG30322[O], 7[P], 1[C],
THR494CG249328[O], 7[P], 14[C],
THR494OG141324[O], 10[C], 7[P],
GLU495CG79325[O], 34[C], 4[P], 16[N],
GLU495OE178314[N], 3[P], 38[C], 23[O],
GLU495CD77322[O], 36[C], 3[P], 16[N],
GLU495OE269318[O], 14[N], 3[P], 34[C],
SER497OG636[O],
LYS498CD2639[C], 3[P], 1[N], 13[O],
LYS498NZ38317[O], 16[C], 4[P], 1[N],
LYS498CE23311[O], 1[N], 3[P], 8[C],
LYS498CG837[O], 1[P],
GLN499OE1231[C], 1[N],
GLN499CD231[N], 1[C],
GLN499NE2532[C], 3[N],
ARG513NE1138[O], 2[P], 1[C],
ARG513CZ1931[C], 4[P], 14[O],
ARG513CG131[O],
ARG513CD333[O],
ASP515OD2232[O],
ASP515OD1131[O],
ASP515CG131[O],
LEU557CD21534[P], 11[O],
LEU557CD1531[P], 4[O],
LEU557CG434[O],
ASP559CG15310[O], 1[C], 4[P],
ASP559OD11333[P], 1[C], 9[O],
ASP559OD21831[C], 5[P], 12[O],
GLU560CD431[P], 3[O],
GLU560OE2431[P], 3[O],
GLU560CG433[O], 1[P],
GLU560OE1131[O],
THR599CG214310[O], 4[P],
THR599OG11439[O], 1[C], 4[P],
ASN601CG734[O], 1[C], 2[P],
ASN601OD1835[O], 2[P], 1[C],
ASN601ND2932[P], 1[C], 6[O],
PHE646CZ1137[O], 3[N], 1[P],
PHE646CD11838[O], 4[C], 4[N], 2[P],
PHE646CE12038[O], 3[P], 5[N], 4[C],
PHE646CD2932[C], 1[P], 2[N], 4[O],
PHE646CG933[N], 2[P], 4[O],
PHE646CE21035[O], 1[P], 2[N], 2[C],
LEU649CG35315[N], 18[C], 2[O],
LEU649CD232315[N], 17[C],
LEU649CD146315[N], 24[C], 7[O],
ASN653CG735[N], 2[C],
ASN653ND2433[N], 1[C],
ASN653OD1333[N],
LEU654CG232[N],
LEU654CD225315[C], 7[N], 3[O],
ILE657CG148327[C], 15[N], 6[O],
ILE657CD152329[C], 15[N], 8[O],
ILE657CG264312[O], 15[N], 37[C],
LEU660CG1538[C], 6[N], 1[O],
LEU660CD12832[O], 14[C], 12[N],
LEU660CD2936[N], 3[C],
MET661CG40326[C], 5[N], 9[O],
MET661CE48329[C], 9[N], 10[O],
MET661SD4537[N], 29[C], 9[O],
ASP664CG333[C],
ASP664OD2831[N], 7[C],
VAL665CG2333[C],
TYR691CZ131[N],
TYR691CD11232[O], 5[N], 5[C],
TYR691CE11135[C], 5[N], 1[O],
MET695CE131[O],
ARG698NE4937[P], 14[C], 28[O],
ARG698CD49329[O], 13[C], 7[P],
ARG698CZ35320[O], 6[P], 9[C],
ARG698CG6335[N], 7[P], 20[C], 31[O],
PRO699CD1135[O], 6[C],
LEU700CD24438[O], 8[N], 28[C],
LEU700CG2937[O], 19[C], 3[N],
LEU700CD1836[C], 2[O],
ARG701CD1731[N], 12[C], 4[O],
ARG701CG20313[C], 1[N], 6[O],
ARG701NE1434[O], 9[C], 1[N],
ARG701CZ1131[N], 8[C], 2[O],
ILE704CD1831[O], 7[C],
ILE704CG1636[C],
ILE704CG2535[C],
GLN705OE1232[C],
GLU709OE2333[C],
GLU709CD232[C],
GLU709OE1333[C],
Total = 111



Download csv file of statistical distribution of contacts