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 :C3_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 C3_S1
Complex: 990_A_2(4U93) / Model_86(4U93/A) = [8.0] Download982.4123.72MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
Complex: PU1_A_2(1UYF) / Model_105(1UYF/A) = [7.6] Download1349.1826.90MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
Complex: PU8_A_2(1UYD) / Model_107(1UYD/A) = [7.6] Download1155.1029.33MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
Complex: PU9_A_2(1UYE) / Model_106(1UYE/A) = [7.0] Download1245.2227.00MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
Complex: PU0_A_2(1UYH) / Model_103(1UYH/A) = [6.7] Download1122.1124.93MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
Consensus
[pKd Mean = 7.38]		-1170
(s=122)		26
(s=1)		MNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQIDKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK



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]
PHE11CD13253[C],
PHE11CE13253[C],
PHE11CZ3253[C],
LEU18CD21251[C],
GLU36OE24253[O], 1[S],
GLU36OE122255[P], 15[O], 1[S], 1[N],
GLU36CB8257[O], 1[S],
GLU36CD11257[O], 3[P], 1[S],
GLU36CG4253[O], 1[S],
GLU36O142511[O], 1[N], 1[C], 1[S],
GLU36CA2251[O], 1[S],
GLU36C5251[N], 4[O],
LEU37CB5251[N], 2[C], 2[O],
LEU37O592517[C], 37[N], 5[O],
LEU37CG3251[N], 2[O],
LEU37CD211256[C], 1[N], 3[O],
LEU37CA7254[C], 1[N], 2[O],
LEU37CD12251[O], 1[N],
LEU37C9252[N], 5[C], 2[O],
LEU37N3251[N], 2[O],
SER39CB2251[O], 1[S],
SER39O5254[O], 1[C],
SER39C4254[O],
SER39OG4254[O],
ASN40CB322255[P], 34[O], 192[C], 91[N],
ASN40OD13022516[P], 69[O], 1[S], 175[C], 41[N],
ASN40N582518[O], 27[N], 13[C],
ASN40C2302516[O], 80[N], 134[C],
ASN40ND23972561[O], 12[P], 61[N], 257[C], 1[S],
ASN40O2772515[O], 2[S], 157[C], 100[N], 3[F],
ASN40CG3752559[O], 12[P], 63[N], 239[C], 1[S],
ASN40CA2342571[N], 137[C], 26[O],
ALA41O67253[O], 41[N], 23[C],
ALA41N1392510[O], 62[N], 67[C],
ALA41CA1122510[O], 50[N], 52[C],
ALA41C642533[N], 28[C], 3[O],
ALA41CB582529[C], 26[N], 3[O],
SER42N4252[N], 2[O],
ASP43CB412510[O], 2[N], 29[C],
ASP43C14253[O], 11[C],
ASP43CG532536[C], 3[N], 14[O],
ASP43OD130254[O], 22[C], 4[N],
ASP43OD2882523[O], 6[P], 53[C], 5[N], 1[S],
ASP43CA10257[C], 3[O],
ASP43N6253[C], 3[O],
ASP43O8258[C],
ALA44N136259[O], 4[F], 50[N], 71[C], 2[S],
ALA44O15254[F], 3[N], 6[C], 2[S],
ALA44CB215252[S], 128[C], 72[N], 4[F], 9[O],
ALA44CA158254[F], 61[N], 83[C], 2[S], 8[O],
ALA44C53254[O], 2[S], 21[C], 22[N], 4[F],
CYS45N2252[O],
LYS47CD43251[S], 32[C], 4[N], 6[O],
LYS47NZ972520[O], 2[S], 6[N], 69[C],
LYS47CG13251[N], 9[C], 3[O],
LYS47CB9251[N], 5[C], 3[O],
LYS47CE53254[N], 36[C], 1[S], 12[O],
LYS47CA1251[C],
ILE80O1251[N],
ASP82N2252[N],
ASP82OD1107255[O], 52[C], 46[N], 4[F],
ASP82CA2251[N], 1[O],
ASP82OD21432557[N], 2[F], 74[C], 10[O],
ASP82CG962547[N], 42[C], 7[O],
ASP82CB32256[C], 24[N], 2[O],
GLY84N2252[O],
GLY84CA19252[O], 4[F], 13[N],
GLY84O5251[N], 4[F],
GLY84C26251[S], 15[N], 4[F], 5[C], 1[O],
ILE85O13252[S], 2[C], 5[N], 4[F],
ILE85CG2113259[O], 2[S], 43[N], 4[F], 55[C],
ILE85N54252[S], 23[N], 4[F], 24[C], 1[O],
ILE85CB41254[F], 6[N], 29[C], 2[S],
ILE85CD14252[C], 2[N],
ILE85CA362522[C], 4[F], 8[N], 2[S],
ILE85CG115251[S], 7[C], 3[N], 4[F],
ILE85C50252[S], 19[N], 4[F], 25[C],
GLY86N95254[F], 41[N], 43[C], 2[S], 5[O],
GLY86C106256[O], 50[C], 4[F], 44[N], 2[S],
GLY86CA92254[F], 41[N], 41[C], 2[S], 4[O],
GLY86O125257[O], 2[S], 68[C], 44[N], 4[F],
LEU87CD2319252[S], 75[N], 4[F], 212[C], 26[O],
LEU87C3252[N], 1[C],
LEU87CB119252[S], 34[N], 4[F], 74[C], 5[O],
LEU87CG333252[S], 216[C], 77[N], 4[F], 32[O],
LEU87N852535[C], 4[F], 40[N], 2[S], 4[O],
LEU87CD14122541[O], 2[S], 86[N], 4[F], 277[C],
LEU87CA70253[O], 36[C], 4[F], 25[N], 2[S],
SER88N2252[C],
GLU91O19258[C], 11[O],
GLU91CD35253[N], 20[C], 12[O],
GLU91CA14251[N], 9[C], 4[O],
GLU91C9255[C], 4[O],
GLU91OE1762511[O], 9[N], 56[C],
GLU91N1251[C],
GLU91CB23252[N], 15[C], 6[O],
GLU91OE220255[O], 14[C], 1[N],
GLU91CG222514[C], 2[N], 6[O],
ALA92O192511[C], 8[O],
ALA92C6254[O], 2[C],
ALA92CB7257[C],
ALA92N2252[C],
ALA92CA20258[O], 12[C],
ASP94O1251[C],
ASN95CA63251[N], 46[C], 16[O],
ASN95OD1742550[C], 3[N], 21[O],
ASN95ND2112251[S], 11[N], 74[C], 25[O],
ASN95CB1132510[N], 75[C], 27[O],
ASN95CG972525[O], 4[N], 67[C],
ASN95N5252[O], 3[C],
ASN95O107253[N], 68[C], 2[P], 33[O],
ASN95C702514[O], 2[N], 54[C],
LEU96C47251[F], 1[N], 33[C], 11[O],
LEU96CD12762532[O], 207[C], 35[N],
LEU96CA852518[O], 1[N], 1[F], 64[C],
LEU96CB152251[F], 3[N], 128[C], 19[O],
LEU96N442534[C], 10[O],
LEU96O552543[C], 1[F], 1[N], 9[O],
LEU96CG23125180[C], 24[N], 26[O],
LEU96CD22672533[N], 1[F], 197[C], 5[P], 30[O],
GLY97N252517[C], 1[N], 7[O],
GLY97CA19255[O], 13[C], 1[N],
GLY97O8252[O], 5[C], 1[N],
GLY97C11251[N], 8[C], 2[O],
THR98C4251[O], 3[C],
THR98CG211251[O], 1[N], 9[C],
THR98OG1112510[C], 1[O],
THR98N10251[O], 1[N], 8[C],
THR98CA10258[C], 1[N], 1[O],
THR98CB13251[O], 10[C], 2[N],
THR98O3251[O], 2[C],
ILE99CA1251[C],
ILE99CG26256[C],
ILE99CB3252[C],
ILE99N4253[C], 1[O],
ILE99O2251[O], 1[F],
ILE99CD118251[O], 1[F], 1[N], 14[C],
ILE99CG19251[F], 1[N], 5[C], 1[O],
ILE99C1251[F],
ALA100O1251[F],
ALA100CB27251[F], 16[C], 9[O],
ALA100C2251[C], 1[F],
ALA100CA142511[C], 1[F], 2[O],
ALA100N12251[F], 10[C], 1[O],
LYS101CG14258[O], 2[P], 3[C], 1[N],
LYS101C1251[O],
LYS101CA3253[O],
LYS101CD352518[C], 4[P], 13[O],
LYS101NZ852545[C], 2[N], 32[O], 6[P],
LYS101CE62254[P], 24[O], 2[N], 32[C],
LYS101CB9255[O], 2[P], 1[N], 1[C],
SER102N3252[O], 1[P],
SER102CA1251[O],
SER102CB2251[O], 1[P],
SER102OG1251[O],
SER102C1251[O],
GLY103N1251[O],
ILE122CA1251[O],
ILE122CG11251[O],
ILE122O15251[S], 11[O], 3[P],
ILE122C10253[P], 6[O], 1[S],
GLY123C21251[S], 1[N], 1[C], 4[P], 14[O],
GLY123CA21251[S], 1[N], 1[C], 4[P], 14[O],
GLY123O30257[P], 15[O], 1[S], 4[N], 3[C],
GLY123N14253[P], 10[O], 1[S],
GLN124N13251[S], 4[P], 8[O],
GLN124CB1251[O],
GLN124C8257[O], 1[P],
GLN124CA9257[O], 2[P],
GLN124O5255[O],
PHE125N9252[P], 7[O],
PHE125CB1251[O],
PHE125CA5251[P], 4[O],
PHE125O6255[O], 1[C],
PHE125C9252[P], 7[O],
GLY126CA106251[S], 6[N], 45[C], 13[P], 41[O],
GLY126O1812597[C], 1[F], 6[N], 1[S], 59[O], 15[P],
GLY126N42254[N], 9[C], 1[S], 22[O], 6[P],
GLY126C129251[S], 56[C], 6[N], 1[F], 14[P], 50[O],
VAL127N99251[S], 36[C], 4[N], 1[F], 14[P], 42[O],
VAL127O63254[N], 1[F], 18[C], 8[P], 31[O],
VAL127CB422517[C], 3[N], 1[F], 19[O], 1[P],
VAL127CG1352518[C], 1[N], 1[F], 13[O], 1[P],
VAL127CG210257[O], 1[F], 2[C],
VAL127C83251[S], 4[N], 1[F], 25[C], 12[P], 38[O],
VAL127CA902510[P], 37[O], 1[S], 5[N], 1[F], 34[C],
GLY128CA68251[S], 6[C], 5[N], 13[P], 43[O],
GLY128O29251[S], 3[C], 6[P], 19[O],
GLY128C60251[S], 4[N], 11[C], 9[P], 35[O],
GLY128N982516[P], 49[O], 1[S], 26[C], 5[N], 1[F],
PHE129CA156251[F], 5[N], 105[C], 37[O], 6[P],
PHE129N140251[S], 78[C], 5[N], 1[F], 12[P], 42[O],
PHE129CE21232521[O], 1[N], 98[C],
PHE129CB2762560[O], 6[P], 183[C], 1[F], 22[N],
PHE129CE11582516[N], 121[C], 19[O],
PHE129CD12372547[O], 5[P], 160[C], 23[N],
PHE129O7251[C], 6[O],
PHE129CG257256[P], 53[O], 19[N], 1[F], 176[C],
PHE129CZ1152517[O], 2[N], 94[C],
PHE129CD21882541[O], 3[P], 138[C], 2[N], 1[F],
PHE129C53251[N], 24[C], 6[P], 21[O],
TYR130CE2882562[C], 1[F], 2[P], 22[O],
TYR130N36259[C], 6[P], 20[O],
TYR130CD2632516[O], 1[P], 1[F], 44[C],
TYR130CG292517[C], 1[F], 10[O],
TYR130CB5253[O], 2[C],
TYR130CD120252[O], 1[F], 16[C],
TYR130CE1582512[O], 44[C], 1[F],
TYR130CA4253[O], 1[C],
TYR130CZ81251[F], 60[C], 19[O],
VAL141O2252[C],
VAL141CG2602544[C], 1[N], 13[O],
VAL141C1251[C],
VAL141CG1622512[O], 1[N], 48[C],
VAL141CB462532[C], 11[O],
VAL141N4254[C],
VAL141CA13257[C], 6[O],
SER143OG19251[F], 8[N], 7[C], 3[O],
ARG145CG1251[C],
ARG145CZ15259[C], 1[F], 2[N], 1[S], 2[O],
ARG145NE11251[O], 6[C], 1[F], 2[N], 1[S],
ARG145CB1251[C],
ARG145CD4252[N], 2[C],
TRP156CZ3392525[C], 13[O],
TRP156CZ2512537[C], 14[O],
TRP156C2252[C],
TRP156NE1482514[O], 34[C],
TRP156CB212510[O], 11[C],
TRP156O1251[C],
TRP156CD1382524[C], 14[O],
TRP156CG342519[C], 15[O],
TRP156CA7257[C],
TRP156CD2472515[O], 32[C],
TRP156CE3362523[C], 13[O],
TRP156CE2492534[C], 15[O],
GLY175C14251[F], 11[N], 2[O],
GLY175O2252[N],
THR176OG1206258[O], 112[C], 4[F], 79[N], 2[S],
THR176O32252[O], 23[N], 7[C],
THR176N59259[C], 45[N], 5[O],
THR176CG22242514[O], 121[C], 4[F], 82[N], 2[S],
THR176CA83255[O], 33[C], 45[N],
THR176C32257[C], 23[N], 2[O],
THR176CB20225108[C], 4[F], 77[N], 2[S], 10[O],
ASP177N1251[N],
ILE178CG11032552[C], 42[N], 8[O],
ILE178CD11572510[O], 101[C], 45[N],
ILE178CB15252[N], 9[C], 3[O],
ILE178CG210255[C], 1[N], 3[O],
ILE178CA2252[O],
Total = 250



Download csv file of statistical distribution of contacts