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 :C2_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 C2_S1
Complex: IFL_A_3(1UZ1) / Model_13(1UZ1/A) = [3.8] Download407.5512.94MLRFPKDFVWGSSTSGPQTEGRVAGDGKGDNLWDYWFQVEPNRYYNGIGSDKTSTFYENWERDIELLLETGHTVFRTSIQWSRIFPQGCGKVNPQGVDFYRKVFEAIKAKGIRLLVNLYHFDLPFALQEDGDGWENKATVSAYEDYARFCFETYGDLVDQWITFNEPIVPVEFGYFYDAHYPHKVDAEAAVKVAYHTQLASSRAVKACHELLPDSKIGIVLNLTPAYPRSQHPADVKAARIAALFQAQSFLDPSVLGTYPQELVEILHEHGLLPDATEEELELIRDNTVDFLGVNYYQPLRVMAPRFAKHPESPLLPEHFYEPYVMPGRKINSHRGWEIYEQGIYDIAQNIKENYGNIEWMLTENGMGVEGEEKFRQDGMIQDDYRIDFVKGHLRELHRAIEDGANCKGYLIWTFIDCWSWLNSYKNRYGLVELDLETQERRLKKSGHWFKELSDNNGF
Complex: BGC_A_2(4HZ7) / Model_74(4HZ7/A) = [3.7] Download492.5225.94MLRFPKDFVWGSSTSGPQTEGRVAGDGKGDNLWDYWFQVEPNRYYNGIGSDKTSTFYENWERDIELLLETGHTVFRTSIQWSRIFPQGCGKVNPQGVDFYRKVFEAIKAKGIRLLVNLYHFDLPFALQEDGDGWENKATVSAYEDYARFCFETYGDLVDQWITFNEPIVPVEFGYFYDAHYPHKVDAEAAVKVAYHTQLASSRAVKACHELLPDSKIGIVLNLTPAYPRSQHPADVKAARIAALFQAQSFLDPSVLGTYPQELVEILHEHGLLPDATEEELELIRDNTVDFLGVNYYQPLRVMAPRFAKHPESPLLPEHFYEPYVMPGRKINSHRGWEIYEQGIYDIAQNIKENYGNIEWMLTENGMGVEGEEKFRQDGMIQDDYRIDFVKGHLRELHRAIEDGANCKGYLIWTFIDCWSWLNSYKNRYGLVELDLETQERRLKKSGHWFKELSDNNGF
Consensus
[pKd Mean = 3.75]
-450
(s=42)
19
(s=6)
MLRFPKDFVWGSSTSGPQTEGRVAGDGKGDNLWDYWFQVEPNRYYNGIGSDKTSTFYENWERDIELLLETGHTVFRTSIQWSRIFPQGCGKVNPQGVDFYRKVFEAIKAKGIRLLVNLYHFDLPFALQEDGDGWENKATVSAYEDYARFCFETYGDLVDQWITFNEPIVPVEFGYFYDAHYPHKVDAEAAVKVAYHTQLASSRAVKACHELLPDSKIGIVLNLTPAYPRSQHPADVKAARIAALFQAQSFLDPSVLGTYPQELVEILHEHGLLPDATEEELELIRDNTVDFLGVNYYQPLRVMAPRFAKHPESPLLPEHFYEPYVMPGRKINSHRGWEIYEQGIYDIAQNIKENYGNIEWMLTENGMGVEGEEKFRQDGMIQDDYRIDFVKGHLRELHRAIEDGANCKGYLIWTFIDCWSWLNSYKNRYGLVELDLETQERRLKKSGHWFKELSDNNGF



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]
SER15OG1226[O], 6[C],
PRO17CD222[O],
PRO17CG222[O],
GLN18OE123212[C], 1[N], 10[O],
GLN18CD23212[C], 1[N], 10[O],
GLN18NE223210[O], 1[N], 12[C],
GLN18CG1426[O], 8[C],
ARG76NE222[O],
ARG76CZ921[N], 4[O], 4[C],
ASN117ND2423[O], 1[C],
HIS120NE22028[O], 1[N], 11[C],
HIS120CG1421[N], 6[O], 7[C],
HIS120ND11728[O], 1[N], 8[C],
HIS120CD21721[N], 7[O], 9[C],
HIS120CE12028[O], 1[N], 11[C],
PHE121CE119210[C], 8[O], 1[N],
PHE121CG925[O], 4[C],
PHE121CZ1528[C], 6[O], 1[N],
PHE121CE21125[C], 1[N], 5[O],
PHE121CD2722[C], 5[O],
PHE121CD11628[C], 7[O], 1[N],
ASN165CG1726[O], 1[N], 10[C],
ASN165ND21921[N], 8[O], 10[C],
ASN165OD11721[N], 6[O], 10[C],
GLU166CD23210[O], 1[N], 12[C],
GLU166OE12321[N], 10[O], 12[C],
GLU166OE223210[O], 1[N], 12[C],
GLU166CG17210[C], 1[N], 6[O],
VAL169CG11226[O], 1[N], 5[C],
VAL169CG21125[C], 1[N], 5[O],
PHE173CZ222[O],
PHE173CD1121[O],
PHE173CE1222[O],
HIS180CE11527[C], 7[O], 1[N],
HIS180NE2421[C], 3[O],
HIS180ND1121[O],
VAL220CG1421[C], 2[O], 1[N],
ASN222ND2522[C], 3[O],
ASN222CG723[C], 3[O], 1[N],
ASN222OD1522[O], 1[N], 2[C],
ASN295OD11425[O], 1[N], 8[C],
ASN295CG1629[C], 6[O], 1[N],
ASN295ND21529[C], 1[N], 5[O],
TYR297CD12027[O], 1[N], 12[C],
TYR297CE22221[N], 9[O], 12[C],
TYR297CE12321[N], 10[O], 12[C],
TYR297CD220212[C], 1[N], 7[O],
TYR297CG1721[N], 4[O], 12[C],
TYR297CZ23212[C], 1[N], 10[O],
GLN298OE1321[C], 2[O],
GLN298CD121[O],
GLN298NE2423[O], 1[C],
ARG335NE1227[C], 5[O],
ARG335CD724[C], 3[O],
ARG335CG624[C], 2[O],
ARG335CZ1026[C], 4[O],
TRP337CG321[C], 2[O],
TRP337CD1222[O],
TRP337CZ21526[O], 1[N], 8[C],
TRP337CD2825[C], 3[O],
TRP337CZ31821[N], 6[O], 11[C],
TRP337NE1422[C], 2[O],
TRP337CE31026[C], 4[O],
TRP337CE2823[O], 5[C],
GLU364OE223210[O], 1[N], 12[C],
GLU364OE12221[N], 9[O], 12[C],
GLU364CG21212[C], 8[O], 1[N],
GLU364CD23212[C], 10[O], 1[N],
TRP413CZ322212[C], 9[O], 1[N],
TRP413CZ223210[O], 1[N], 12[C],
TRP413CD12321[N], 10[O], 12[C],
TRP413CG23212[C], 1[N], 10[O],
TRP413CE32321[N], 10[O], 12[C],
TRP413NE12321[N], 10[O], 12[C],
TRP413CD223212[C], 1[N], 10[O],
TRP413CE223212[C], 1[N], 10[O],
THR414OG1222[O],
THR414CG22229[O], 1[N], 12[C],
CYS418SG1228[C], 4[O],
TRP419CE3424[O],
TRP419CZ3323[O],
SER420OG1426[O], 8[C],
TRP421CD223212[C], 10[O], 1[N],
TRP421CE3924[O], 5[C],
TRP421CZ220210[C], 1[N], 9[O],
TRP421CG23212[C], 10[O], 1[N],
TRP421CE223212[C], 1[N], 10[O],
TRP421NE12321[N], 10[O], 12[C],
TRP421CZ3824[C], 4[O],
TRP421CD12321[N], 10[O], 12[C],
ASN423CG121[O],
ASN423OD1221[C], 1[O],
ASN427ND2422[O], 2[C],
ASN427CG421[C], 3[O],
ASN427OD1523[C], 2[O],
TYR429CE21625[O], 1[N], 10[C],
TYR429CZ18211[C], 6[O], 1[N],
TYR429CG15210[C], 5[O],
TYR429CD12027[O], 1[N], 12[C],
TYR429CE12027[O], 1[N], 12[C],
TYR429CD21525[O], 10[C],
Total = 101



Download csv file of statistical distribution of contacts