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 :C5_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 C5_S1
Complex: CIT_B_2(1WDI) / Model_3(1WDI/A) = [4.2] Download396.9324.95MQLSDFSFELPDELIARYPLETRSASRLLHLDAKGQYHDHMFTDIIDLFEEGDLLVLNDTKVMKARLKGKRTTGGAIEILVERMPNHTTAYCHIKASNSPKAGAELFVGADNIPVIVRGRHENLFVVEFSQPILPVLEQYGQLPIPPYFNREAEEIDTERYQTVFHNPEKIASVAAPTASLHFDEELLAKLDQKGVKKTFVTLHVGAGTFMPVRTDDITNHVMHSEWCDVPQETIDLILATKARGNKVIAVGTTATRALESAAQAHGGKIAAWTGDTQIFIYPGYEFCIVDRLITNFHLPESTLLMLVSALSNRENILAAYEHAVKDRYHFFSYGDAMLIDKLEVLKLKLG
Complex: UNL_B_4(1VKY) / Model_16(1VKY/B) = [4.1] Download390.6914.65MQLSDFSFELPDELIARYPLETRSASRLLHLDAKGQYHDHMFTDIIDLFEEGDLLVLNDTKVMKARLKGKRTTGGAIEILVERMPNHTTAYCHIKASNSPKAGAELFVGADNIPVIVRGRHENLFVVEFSQPILPVLEQYGQLPIPPYFNREAEEIDTERYQTVFHNPEKIASVAAPTASLHFDEELLAKLDQKGVKKTFVTLHVGAGTFMPVRTDDITNHVMHSEWCDVPQETIDLILATKARGNKVIAVGTTATRALESAAQAHGGKIAAWTGDTQIFIYPGYEFCIVDRLITNFHLPESTLLMLVSALSNRENILAAYEHAVKDRYHFFSYGDAMLIDKLEVLKLKLG
Consensus
[pKd Mean = 4.15]		-393
(s=3)		19
(s=5)		MQLSDFSFELPDELIARYPLETRSASRLLHLDAKGQYHDHMFTDIIDLFEEGDLLVLNDTKVMKARLKGKRTTGGAIEILVERMPNHTTAYCHIKASNSPKAGAELFVGADNIPVIVRGRHENLFVVEFSQPILPVLEQYGQLPIPPYFNREAEEIDTERYQTVFHNPEKIASVAAPTASLHFDEELLAKLDQKGVKKTFVTLHVGAGTFMPVRTDDITNHVMHSEWCDVPQETIDLILATKARGNKVIAVGTTATRALESAAQAHGGKIAAWTGDTQIFIYPGYEFCIVDRLITNFHLPESTLLMLVSALSNRENILAAYEHAVKDRYHFFSYGDAMLIDKLEVLKLKLG



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]
LEU57CA121[O],
LEU57C222[O],
ASN58OD1624[O], 2[C],
ASN58CA521[C], 4[O],
ASN58O625[O], 1[C],
ASN58ND21324[C], 9[O],
ASN58N625[O], 1[C],
ASN58CB826[O], 2[C],
ASN58CG826[O], 2[C],
ASN58C323[O],
THR60OG1323[O],
ALA176O925[O], 4[C],
ALA176CB321[C], 2[O],
ALA176C423[O], 1[C],
PRO177CB222[O],
PRO177CA624[O], 2[C],
PRO177O1327[O], 6[C],
PRO177C1226[C], 6[O],
PRO177N421[C], 3[O],
THR178CG221215[O], 6[C],
THR178CA2226[C], 16[O],
THR178CB2226[C], 16[O],
THR178C2226[C], 16[O],
THR178N2226[C], 16[O],
THR178OG122216[O], 6[C],
THR178O2126[C], 15[O],
ALA179CA22216[O], 6[C],
ALA179C1925[C], 14[O],
ALA179O15211[O], 4[C],
ALA179CB22216[O], 6[C],
ALA179N22216[O], 6[C],
SER180OG927[O], 2[C],
SER180O121[O],
SER180N17213[O], 4[C],
SER180C423[O], 1[C],
SER180CB922[C], 7[O],
SER180CA1229[O], 3[C],
LEU181N621[C], 5[O],
LEU181CB121[O],
LEU181CG121[O],
LEU181CA121[O],
HIS182CD2721[C], 6[O],
HIS182CE1121[O],
HIS182NE2721[C], 6[O],
HIS182CG121[O],
LEU203CD2321[O], 2[C],
LEU203CB121[O],
LEU203CD1121[O],
LEU203CG121[O],
GLU226OE2121[O],
GLU226OE1422[C], 2[O],
GLU226CD121[O],
ALA250O222[O],
ALA250C121[O],
VAL251CG11222[C], 10[O],
VAL251CA1323[C], 10[O],
VAL251O1724[C], 13[O],
VAL251N726[O], 1[C],
VAL251C1724[C], 13[O],
VAL251CB721[C], 6[O],
GLY252CA2126[C], 15[O],
GLY252C2126[C], 15[O],
GLY252N19214[O], 5[C],
GLY252O1925[C], 14[O],
THR253CG222216[O], 6[C],
THR253OG12226[C], 16[O],
THR253O1825[C], 13[O],
THR253CB2226[C], 16[O],
THR253CA22216[O], 6[C],
THR253C21215[O], 6[C],
THR253N2226[C], 16[O],
THR254OG12226[C], 16[O],
THR254CG21229[O], 3[C],
THR254O725[O], 2[C],
THR254CB20214[O], 6[C],
THR254CA20214[O], 6[C],
THR254N2126[C], 15[O],
THR254C1223[C], 9[O],
ALA255C321[C], 2[O],
ALA255N15211[O], 4[C],
ALA255CB826[O], 2[C],
ALA255CA725[O], 2[C],
THR256N927[O], 2[C],
THR256OG1521[C], 4[O],
THR256CB323[O],
THR256CA121[O],
ARG257CD221[O], 1[C],
ARG257CZ222[O],
ARG257N121[O],
LEU293CG524[O], 1[C],
LEU293CD11128[O], 3[C],
LEU293CD2521[C], 4[O],
ILE294CA521[C], 4[O],
ILE294CG2323[O],
ILE294O18214[O], 4[C],
ILE294C13210[O], 3[C],
ILE294N323[O],
ILE294CB121[O],
THR295CG214210[O], 4[C],
THR295C18213[O], 5[C],
THR295O1323[C], 10[O],
THR295N1524[C], 11[O],
THR295CB20214[O], 6[C],
THR295OG122216[O], 6[C],
THR295CA1925[C], 14[O],
ASN296O1424[C], 10[O],
ASN296CA1926[C], 13[O],
ASN296OD120214[O], 6[C],
ASN296C1424[C], 10[O],
ASN296CB21215[O], 6[C],
ASN296ND222216[O], 6[C],
ASN296CG2226[C], 16[O],
ASN296N21215[O], 6[C],
PHE297C725[O], 2[C],
PHE297O823[C], 5[O],
PHE297N1229[O], 3[C],
PHE297CA421[C], 3[O],
PHE297CB121[O],
HIS298CB1127[O], 4[C],
HIS298CA825[O], 3[C],
HIS298CG16211[O], 5[C],
HIS298ND12026[C], 14[O],
HIS298NE22126[C], 15[O],
HIS298CE12226[C], 16[O],
HIS298CD216211[O], 5[C],
HIS298N725[O], 2[C],
LEU299N121[O],
LEU304O622[C], 4[O],
LEU304CD121215[O], 6[C],
LEU304N322[C], 1[O],
LEU304CB16211[O], 5[C],
LEU304CD22026[C], 14[O],
LEU304C623[C], 3[O],
LEU304CA1127[O], 4[C],
LEU304CG1826[C], 12[O],
LEU305N121[C],
LEU307CD1222[O],
LEU307CD2222[O],
VAL308CG2521[C], 4[O],
PHE332CE1121[O],
PHE332O926[O], 3[C],
PHE332CB121[O],
PHE332CD1222[O],
PHE332CA624[O], 2[C],
PHE332N121[O],
PHE332CG121[O],
PHE332C1024[C], 6[O],
PHE332CZ121[O],
SER333C625[O], 1[C],
SER333CA1329[O], 4[C],
SER333OG1524[C], 11[O],
SER333O1128[O], 3[C],
SER333N1224[C], 8[O],
SER333CB1027[O], 3[C],
ASP336O322[O], 1[C],
ASP336C121[O],
ALA337CA121[O],
ALA337CB121[O],
MET338N222[O],
MET338O222[O],
Total = 160



Download csv file of statistical distribution of contacts