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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: IN5_B_4(1BD0) / Model_26(1BD0/B) = [7.7] Download1180.1121.74MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE
Complex: DCS_C_6(3E6E) / Model_21(3E6E/C) = [5.6] Download962.4821.80MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE
Complex: UAH_A_4(5IRP) / Model_9(5IRP/A) = [5.6] Download460.8419.95MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE
Complex: CO2_B_25(5IRP) / Model_9(5IRP/A) = [4.0] Download405.4920.75MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE
Complex: PLP_B_7(3E5P) / Model_24(3E5P/B) = [3.4] Download496.1524.84MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE
Consensus
[pKd Mean = 5.26]
-701
(s=311)
21
(s=1)
MVVAWHRPTKAVIHKKAITENVANEVARLPQGKELFAVVKANGYGHGAIETAEAAVAGGASGFCVSNLDEGVELREAGFTQPILILNMVPYDALTVAVAHDLSVTAGTREWLQAAAAVLEKSKLETPLSIHLKADTGMGRIGFCTPEEVKEAAAFIKESRVLEWEGLFTHFSTADQADDTYWNLQKERFIEVLKKLPELPRYVHVSNSATALWHDETIGNMIRYGVAMYGLNPSGHALPEVYPLQPALELVSELIQVKKLPAGEGIGYGETYITPEAEWIGTIPIGYADGWPRKMQGFSLLVEGNYCETIGRVCMDQLMIRLPQEFPVGTKVTLIGKNADKEITMQDIADQLGTIHYEVACGLGQRIPREYQE



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]
GLU25OE2161[O],
VAL38CG168634[C], 5[P], 6[N], 23[O],
VAL38CG26764[P], 36[C], 6[N], 21[O],
LYS40CE74637[C], 5[P], 25[O], 7[N],
LYS40CG5961[P], 33[C], 19[O], 6[N],
LYS40CD6967[N], 22[O], 3[P], 37[C],
LYS40NZ71637[C], 5[P], 7[N], 22[O],
TYR44CD135614[O], 1[N], 16[C], 4[P],
TYR44CE255624[C], 5[P], 3[N], 23[O],
TYR44CZ70631[C], 5[P], 29[O], 5[N],
TYR44CE15963[N], 24[O], 27[C], 5[P],
TYR44CG2561[N], 10[O], 4[P], 10[C],
TYR44CD23963[N], 18[O], 14[C], 4[P],
CYS64SG2964[N], 25[C],
SER66OG1064[O], 1[N], 1[P], 4[C],
GLU70OE2161[O],
LEU84CG161[C],
LEU84CD21066[C], 4[N],
LEU86CG4366[O], 6[N], 31[C],
LEU86CD242631[C], 6[O], 5[N],
LEU86CD157636[C], 1[P], 6[N], 14[O],
ASN87OD11565[O], 10[C],
ASN87CG965[C], 4[O],
ASN87ND2764[O], 3[C],
THR105CG2161[C],
THR105OG1464[C],
LYS133CD1168[C], 3[N],
LYS133CE2064[N], 4[O], 12[C],
LYS133NZ24615[C], 4[N], 5[O],
LYS133CG464[C],
MET138CG1367[C], 6[O],
MET138CE36613[O], 4[N], 1[P], 18[C],
MET138SD1968[O], 2[N], 8[C], 1[P],
ARG140CG1168[O], 3[C],
ARG140CD2962[N], 10[O], 16[C], 1[P],
ARG140NE4361[P], 24[C], 11[O], 7[N],
ARG140CZ5367[N], 12[O], 33[C], 1[P],
ILE141CG1462[C], 2[O],
ILE141CD1862[O], 6[C],
PHE168CE21162[N], 1[O], 8[C],
PHE168CG1268[C], 4[N],
PHE168CD116613[C], 3[N],
PHE168CD21067[C], 1[O], 2[N],
PHE168CZ1464[N], 10[C],
PHE168CE120614[C], 3[N], 3[O],
HIS170CG6666[N], 19[O], 36[C], 5[P],
HIS170CD273623[O], 7[N], 5[P], 38[C],
HIS170CE181630[O], 7[N], 5[P], 39[C],
HIS170NE28365[P], 40[C], 30[O], 8[N],
HIS170ND173637[C], 5[P], 6[N], 25[O],
SER172OG161[N],
THR173CG2261[N], 1[O],
ASP175OD11261[N], 7[O], 4[C],
ASP175CG1264[C], 1[N], 7[O],
ASP175OD21164[C], 1[N], 6[O],
GLN176OE1361[C], 1[O], 1[N],
GLN176NE2764[C], 1[N], 2[O],
GLN176CG662[O], 1[N], 3[C],
GLN176CD662[O], 1[N], 3[C],
HIS204ND114610[C], 4[N],
HIS204CG161[N],
HIS204CE11066[C], 4[N],
ASN207ND26164[P], 29[C], 6[N], 22[O],
ASN207OD15965[N], 20[O], 4[P], 30[C],
ASN207CG6664[P], 36[C], 19[O], 7[N],
SER208OG34613[C], 4[P], 17[O],
THR210OG1561[P], 4[O],
LEU212CD1262[O],
MET221CE261[N], 1[C],
ILE222CD1161[O],
ILE222CG2161[O],
ARG223CZ4268[O], 4[N], 30[C],
ARG223CD4368[O], 4[N], 31[C],
ARG223CG42629[C], 4[N], 9[O],
ARG223NE51611[O], 6[N], 3[P], 31[C],
TYR224CE1262[O],
TYR224CD1464[O],
TYR224CE2664[O], 2[P],
TYR224CD21362[P], 1[C], 10[O],
TYR224CZ262[O],
TYR224CG1062[P], 2[C], 6[O],
VAL226CG23464[P], 12[C], 18[O],
VAL226CG139619[O], 1[N], 4[P], 15[C],
MET228SD161[O],
MET228CG565[O],
MET228CE161[O],
TYR229CE21464[P], 3[C], 7[O],
TYR229CG262[O],
TYR229CZ464[O],
TYR229CD21063[P], 7[O],
PRO233CD20613[O], 4[P], 3[C],
PRO233CG27618[O], 1[N], 4[C], 4[P],
SER234OG661[N], 2[O], 3[C],
ILE355CD11869[C], 1[P], 2[N], 6[O],
ILE355CG2762[O], 1[N], 4[C],
ILE355CG11264[O], 2[N], 6[C],
HIS356CD2661[C], 5[O],
HIS356CE11569[O], 2[P], 4[C],
HIS356NE21462[P], 4[C], 8[O],
HIS356CG362[O], 1[C],
HIS356ND1662[O], 4[C],
TYR357CE267630[C], 5[P], 28[O], 4[N],
TYR357CE14564[N], 22[O], 14[C], 5[P],
TYR357CZ6165[P], 25[C], 4[N], 27[O],
TYR357CD26165[P], 25[C], 27[O], 4[N],
TYR357CD14164[N], 21[O], 11[C], 5[P],
TYR357CG49615[C], 5[P], 25[O], 4[N],
CYS361SG461[N], 2[O], 1[C],
Total = 108



Download csv file of statistical distribution of contacts