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 :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: PYR_B_7(1KBI) / Model_135(1KBI/B) = [4.0] Download550.7640.69MIISSGNDYRAAAQRRLPPFLFHYIDGGAYAEYTLKRNVQDLSEIALRQRVLNDMSALSLETKLFNETLSMPVALAPVGLTGMYARRGEVQAAMAADKKGIPFTLSTVSVCPIEEVAPAINRPMWFQLYVLRDRGFMRNALERAKAAGCSTLVFTVDMPVPGARYRDAHSGMSGPNAAMRRYMQSVFHPHWSWNVGLMGRPHDLGNISKYLGKPTGLEDYIGWLGSNFDPSISWKDLEWIREFWDGPMVIKGILDPEDAKDAVRFGADGIVVSNHGGRQLDGVMSSARALPAIADAVKGDLAILADSGIRNGLDVVRMLALGADTVLLGRAFVYALAAAGGQGVSNLLDLIDKEMRVAMTLTGAKSISDINTDCLVQAIKQGL
Consensus
[pKd Mean = 4.00]		-550
(s=0)		40
(s=0)		MIISSGNDYRAAAQRRLPPFLFHYIDGGAYAEYTLKRNVQDLSEIALRQRVLNDMSALSLETKLFNETLSMPVALAPVGLTGMYARRGEVQAAMAADKKGIPFTLSTVSVCPIEEVAPAINRPMWFQLYVLRDRGFMRNALERAKAAGCSTLVFTVDMPVPGARYRDAHSGMSGPNAAMRRYMQSVFHPHWSWNVGLMGRPHDLGNISKYLGKPTGLEDYIGWLGSNFDPSISWKDLEWIREFWDGPMVIKGILDPEDAKDAVRFGADGIVVSNHGGRQLDGVMSSARALPAIADAVKGDLAILADSGIRNGLDVVRMLALGADTVLLGRAFVYALAAAGGQGVSNLLDLIDKEMRVAMTLTGAKSISDINTDCLVQAIKQGL



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]
TYR24CZ512[O], 3[C],
TYR24CD1111[O],
TYR24CE2513[C], 2[O],
TYR24CG111[O],
TYR24O111[O],
TYR24CD2211[O], 1[C],
TYR24CE1211[O], 1[C],
GLY79N312[O], 1[C],
GLY79CA311[C], 2[O],
SER106OG111[O],
VAL108CG1111[C],
VAL108CG2111[C],
VAL108CB111[C],
TYR129CZ311[O], 2[C],
TYR129CD2111[O],
TYR129CE2311[O], 2[C],
TYR129CE1111[O],
MET158CG412[C], 2[O],
MET158CB111[O],
MET158SD613[O], 3[C],
MET158CE613[C], 3[O],
ARG164CZ312[O], 1[C],
ARG164NE312[O], 1[C],
ARG164CD311[C], 2[O],
HIS275NE2613[C], 3[O],
HIS275CE1513[C], 2[O],
HIS275O111[O],
HIS275ND1412[O], 2[C],
HIS275CB111[O],
HIS275CD2512[C], 3[O],
HIS275CG412[C], 2[O],
ARG278C111[O],
ARG278CG211[C], 1[O],
ARG278CZ412[O], 2[C],
ARG278CB211[O], 1[C],
ARG278NE512[C], 3[O],
ARG278CD311[C], 2[O],
ARG278O111[O],
ARG278CA111[O],
GLN279CG111[O],
GLN279OE1312[C], 1[O],
GLN279CD111[O],
Total = 42



Download csv file of statistical distribution of contacts