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 :C4_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 C4_S1
Complex: NAD_B_11(3VPH) / Model_94(3VPH/B) = [9.3] Download1864.8724.59MKKTSRKVVIVGTGFVGTSIAYAMINQGISNELVLIDVNQEKAEGEALDLLDGMAWGDENVAVWSGGYEECKDADIVVITAGINQKPGQSRLDLVKTNASIMRQIVKEIMGSGFDGIIVVASNPVDILTYIAWNESGLPTSRVIGTGTTLDTTRFRKEIALKLKVDPRSVHGYILGEHGDSEVAAWSHTTVGGKPVFEIVEKDHRIAQDELDVIADKVRNAAYEIIDRKKATYYGIGMSTARIVKAILNNEQAVLPVSAYLTGEYDEKDIFTGVPSIVDENGVREVVELSINEEEKAMFSKSTSALREVLNTVL
Consensus
[pKd Mean = 9.30]		-1864
(s=0)		24
(s=0)		MKKTSRKVVIVGTGFVGTSIAYAMINQGISNELVLIDVNQEKAEGEALDLLDGMAWGDENVAVWSGGYEECKDADIVVITAGINQKPGQSRLDLVKTNASIMRQIVKEIMGSGFDGIIVVASNPVDILTYIAWNESGLPTSRVIGTGTTLDTTRFRKEIALKLKVDPRSVHGYILGEHGDSEVAAWSHTTVGGKPVFEIVEKDHRIAQDELDVIADKVRNAAYEIIDRKKATYYGIGMSTARIVKAILNNEQAVLPVSAYLTGEYDEKDIFTGVPSIVDENGVREVVELSINEEEKAMFSKSTSALREVLNTVL



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]
VAL11CG11211[O], 5[N], 6[C],
VAL11CG2512[N], 3[C],
THR13CG21113[O], 2[N], 6[C],
THR13OG11511[P], 7[C], 2[N], 5[O],
PHE15CD2612[P], 4[O],
PHE15CZ614[O], 2[P],
PHE15CE2413[O], 1[P],
PHE15CE1816[O], 2[P],
PHE15CG917[O], 2[P],
PHE15CD11212[C], 2[P], 8[O],
VAL16CG227112[C], 2[P], 2[N], 11[O],
VAL16CG12411[P], 11[C], 2[N], 10[O],
THR18OG1414[O],
SER19OG411[P], 1[C], 2[O],
ILE20CD1612[O], 1[N], 3[C],
ILE36CG2713[N], 4[C],
ILE36CG1312[N], 1[C],
ILE36CD1111[C],
ASP37OD12418[O], 5[N], 10[C], 1[P],
ASP37OD220110[C], 1[P], 5[N], 4[O],
ASP37CG2014[O], 5[N], 10[C], 1[P],
VAL38CG21713[O], 5[N], 9[C],
VAL38CG11311[O], 5[N], 7[C],
ASN39CG513[C], 2[O],
ASN39ND2513[C], 2[O],
ASN39OD1311[C], 2[O],
LYS42CE1715[C], 2[P], 1[N], 9[O],
LYS42CD1518[O], 1[N], 1[P], 5[C],
LYS42CG1115[C], 1[P], 5[O],
LYS42NZ2118[C], 2[P], 1[N], 10[O],
TYR68CE1714[C], 3[N],
TYR68CG211[C], 1[N],
TYR68CD1412[C], 2[N],
TYR68CD2311[N], 2[C],
TYR68CZ714[C], 3[N],
TYR68CE2714[C], 3[N],
THR80CG21911[P], 10[C], 2[N], 6[O],
THR80OG11919[C], 2[P], 2[N], 6[O],
ILE83CG1815[C], 2[N], 1[O],
ILE83CD1211[C], 1[N],
ILE83CG2211[C], 1[N],
ASN84OD12012[P], 7[C], 1[N], 10[O],
ASN84ND21416[C], 1[P], 7[O],
ASN84CG1517[O], 1[N], 6[C], 1[P],
LEU94CD2412[C], 2[O],
LEU94CD1111[O],
LEU94CG312[O], 1[C],
ASN98OD11112[O], 2[N], 7[C],
ASN98CG815[C], 2[O], 1[N],
ASN98ND2815[C], 3[O],
ILE101CG21317[C], 5[N], 1[O],
ILE101CD117110[C], 5[N], 2[O],
ILE101CG11216[C], 5[N], 1[O],
GLN104CG211[N], 1[C],
GLN104CD111[N],
GLN104OE1111[N],
ILE105CG11115[N], 6[C],
ILE105CD11216[C], 5[N], 1[O],
ILE105CG2814[C], 4[N],
VAL120CG1111[N],
SER122OG1414[O], 2[N], 8[C],
ASN123CG1815[O], 2[N], 11[C],
ASN123ND218111[C], 2[N], 5[O],
ASN123OD11614[O], 2[N], 10[C],
PRO124CG212[O],
PRO124CD311[C], 2[O],
VAL125CG2815[C], 1[O], 2[N],
VAL125CG1711[O], 2[N], 4[C],
LEU128CD1111[O],
LEU128CG111[O],
LEU128CD2815[C], 1[N], 2[O],
THR146OG1712[N], 1[O], 4[C],
THR146CG2614[C], 1[N], 1[O],
LEU150CG611[O], 1[N], 4[C],
LEU150CD1312[C], 1[O],
LEU150CD2916[C], 1[O], 2[N],
ASP151OD2111[O],
ASP151OD1211[O], 1[C],
ASP151CG111[O],
ARG154CZ312[C], 1[O],
HIS178CG711[O], 1[N], 5[C],
HIS178CD21112[O], 2[N], 7[C],
HIS178ND1711[O], 1[N], 5[C],
HIS178CE1916[C], 1[O], 2[N],
HIS178NE21117[C], 2[N], 2[O],
ILE226CG1111[C],
ILE226CD1312[C], 1[O],
THR232OG11515[O], 2[N], 8[C],
THR232CG2511[N], 4[C],
TYR233CD2111[O],
TYR233CE1211[P], 1[O],
TYR233CZ111[O],
TYR233CD1712[C], 1[P], 4[O],
TYR233CG612[C], 1[P], 3[O],
ILE236CG11218[C], 2[N], 2[O],
ILE236CD11117[C], 2[N], 2[O],
ILE236CG21715[O], 2[N], 9[C], 1[P],
SER239OG211[O], 1[C],
THR240OG1614[C], 1[N], 1[O],
THR240CG2111[N],
Total = 100



Download csv file of statistical distribution of contacts