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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: LYS_A_3(1KO0) / Model_13(1KO0/A) = [3.4] Download13323.9228.45MTELIIGGVTASTLAEKYKTPLYVYDEEKMRQTMLSFKRGFVSKRFDTKVLYASKAFQTIEMLHLVREYGFGLDVVSGGEIYTALQADFPRDTIYFHGNNKTPEELIYALENDLLHIVADNLMEVELLAELSQRYLKKICIMLRLNVGVEAHTHEYIVTAHIDSKFGMSYESKECQQALQLIKESSYLELEGFHAHIGSQIFDVTAWLAEIDKLTNYLTDFDQPLSLNLGGGFGIRYTQNDQPIPVEEALKKLIEYTEEALEKRKLTIRQLLIEPGRSIVGEAGTTLYTIGFIKKTPHKKYYFVDGGMTDNIRPALYQAEYDCDLAAKLSEEKTEKVTIAGKMCESGDVVIKEAYLPKAESGDLLAVYSTGAYGYSMSSNYNRATRPAVVFVNNGQSRLIVRRQAFSDLLRGEVSYDPS
Complex: PLP_A_2(2YXX) / Model_9(2YXX/A) = [3.3] Download482.4210.23MTELIIGGVTASTLAEKYKTPLYVYDEEKMRQTMLSFKRGFVSKRFDTKVLYASKAFQTIEMLHLVREYGFGLDVVSGGEIYTALQADFPRDTIYFHGNNKTPEELIYALENDLLHIVADNLMEVELLAELSQRYLKKICIMLRLNVGVEAHTHEYIVTAHIDSKFGMSYESKECQQALQLIKESSYLELEGFHAHIGSQIFDVTAWLAEIDKLTNYLTDFDQPLSLNLGGGFGIRYTQNDQPIPVEEALKKLIEYTEEALEKRKLTIRQLLIEPGRSIVGEAGTTLYTIGFIKKTPHKKYYFVDGGMTDNIRPALYQAEYDCDLAAKLSEEKTEKVTIAGKMCESGDVVIKEAYLPKAESGDLLAVYSTGAYGYSMSSNYNRATRPAVVFVNNGQSRLIVRRQAFSDLLRGEVSYDPS
Consensus
[pKd Mean = 3.35]		-6903
(s=6420)		19
(s=9)		MTELIIGGVTASTLAEKYKTPLYVYDEEKMRQTMLSFKRGFVSKRFDTKVLYASKAFQTIEMLHLVREYGFGLDVVSGGEIYTALQADFPRDTIYFHGNNKTPEELIYALENDLLHIVADNLMEVELLAELSQRYLKKICIMLRLNVGVEAHTHEYIVTAHIDSKFGMSYESKECQQALQLIKESSYLELEGFHAHIGSQIFDVTAWLAEIDKLTNYLTDFDQPLSLNLGGGFGIRYTQNDQPIPVEEALKKLIEYTEEALEKRKLTIRQLLIEPGRSIVGEAGTTLYTIGFIKKTPHKKYYFVDGGMTDNIRPALYQAEYDCDLAAKLSEEKTEKVTIAGKMCESGDVVIKEAYLPKAESGDLLAVYSTGAYGYSMSSNYNRATRPAVVFVNNGQSRLIVRRQAFSDLLRGEVSYDPS



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]
PHE37CE1121[O],
PHE37CD2121[O],
PHE37CE2121[O],
PHE37CZ121[O],
TYR52CZ121[O],
TYR52CE2121[O],
TYR52CD1222[O],
TYR52CE1321[P], 2[O],
TYR52CG121[O],
LYS55CG17211[C], 2[N], 4[O],
LYS55CE25214[C], 1[P], 7[O], 3[N],
LYS55NZ23213[C], 1[P], 6[O], 3[N],
LYS55CD21213[C], 1[P], 3[N], 4[O],
ASP74CG1228[C], 3[O], 1[N],
ASP74OD11121[N], 2[O], 8[C],
ASP74OD21521[P], 8[C], 1[N], 5[O],
VAL76CG1221[O], 1[N],
VAL76CG2822[O], 1[N], 5[C],
TYR95CD2423[C], 1[N],
TYR95CZ121[C],
TYR95CE2423[C], 1[N],
TYR95CG121[C],
HIS97CE11027[C], 2[O], 1[N],
HIS97CD2926[C], 1[N], 2[O],
HIS97CG1021[N], 2[O], 7[C],
HIS97ND11022[O], 1[N], 7[C],
HIS97NE21022[O], 1[N], 7[C],
VAL118CG1222[C],
VAL118CG2121[C],
ARG144CZ1122[N], 2[O], 7[C],
ARG144NE521[O], 1[N], 3[C],
ARG144CG121[C],
ARG144CD521[O], 1[N], 3[C],
THR159OG1221[C], 1[N],
THR159CG2421[N], 3[C],
PHE166CE2822[O], 1[N], 5[C],
PHE166CG521[N], 1[O], 3[C],
PHE166CD2621[N], 2[O], 3[C],
PHE166CZ1027[C], 2[O], 1[N],
PHE166CD1624[C], 1[N], 1[O],
PHE166CE1822[O], 1[N], 5[C],
HIS194CD2621[O], 1[N], 4[C],
HIS194CG322[C], 1[N],
HIS194ND1521[N], 4[C],
HIS194CE1826[C], 1[O], 1[N],
HIS194NE2826[C], 1[O], 1[N],
HIS196CE120211[C], 1[P], 6[O], 2[N],
HIS196ND11921[P], 10[C], 2[N], 6[O],
HIS196CD22022[N], 6[O], 1[P], 11[C],
HIS196CG18210[C], 1[P], 5[O], 2[N],
HIS196NE22121[P], 12[C], 6[O], 2[N],
SER199OG1321[P], 6[C], 6[O],
GLN200CG121[O],
GLN200NE2221[O], 1[P],
GLN200CD121[O],
ILE201CG1121[O],
ILE201CD1121[O],
TRP207CZ2423[O], 1[P],
ASN228OD1423[C], 1[N],
ASN228CG421[N], 3[C],
ASN228ND2421[N], 3[C],
PHE233CD2121[O],
PHE233CE1121[O],
PHE233CD1421[P], 3[O],
PHE233CG321[P], 2[O],
TYR237CE1321[C], 2[O],
TYR237CZ322[O], 1[C],
GLU274OE11328[C], 1[N], 4[O],
GLU274CD1121[N], 2[O], 8[C],
GLU274OE2922[N], 1[O], 6[C],
GLU274CG1021[N], 2[O], 7[C],
PRO275CD823[O], 1[N], 1[P], 3[C],
PRO275CG521[P], 1[C], 3[O],
ARG277CD1124[C], 1[P], 6[O],
ARG277CZ1526[O], 1[N], 1[P], 7[C],
ARG277NE1521[P], 7[C], 1[N], 6[O],
ARG277CG1021[P], 3[C], 6[O],
SER278OG524[O], 1[P],
ILE279CG1121[O],
VAL280CG1121[O],
ASN311OD1121[O],
ILE312CG2522[C], 1[N], 2[O],
ARG313NE724[C], 1[N], 2[O],
ARG313CZ724[C], 1[N], 2[O],
ARG313CD621[N], 2[O], 3[C],
ARG313CG623[C], 2[O], 1[N],
LEU316CG522[C], 2[O], 1[N],
LEU316CD1121[N],
LEU316CD2623[C], 2[O], 1[N],
TYR317CD2724[C], 2[O], 1[N],
TYR317CD1724[C], 1[N], 2[O],
TYR317CZ822[O], 1[N], 5[C],
TYR317CE1822[O], 1[N], 5[C],
TYR317CE2724[C], 2[O], 1[N],
TYR317CG721[N], 2[O], 4[C],
TYR321CE1121[O],
TYR321CE2222[O],
TYR321CZ321[C], 2[O],
TYR373CG1726[O], 2[N], 8[C], 1[P],
TYR373CZ23212[C], 1[P], 8[O], 2[N],
TYR373CE122211[C], 1[P], 2[N], 8[O],
TYR373CD11821[P], 9[C], 2[N], 6[O],
TYR373CD21828[C], 1[P], 7[O], 2[N],
TYR373CE220210[C], 1[P], 7[O], 2[N],
SER376OG421[N], 1[O], 2[C],
MET377CG722[O], 1[N], 4[C],
MET377SD825[C], 1[N], 2[O],
MET377CE821[N], 2[O], 5[C],
Total = 108



Download csv file of statistical distribution of contacts