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: NAD_A_4(1JQ5) / Model_27(1JQ5/A) = [10.0] Download1434.1826.21MRIFASPSRYIQGENALFENAKSILDLGNYPILLCDQLVYDIVGKRFEDYLHRYGFHIVLALFNGEASDNEINRVVALAEKENCDSIIGLGGGKTIDSAKAIADLIEKPVIIAPTIASTDAPVSALSVIYTDEGAFDHYLFYSKNPDLVLVDTKVISQAPKRLLASGIADGLATWVEARAVMQANGKTMLGQQQTLAGVAIAKKCEETLFADGLQAMAACEAKVVTPALENIVEANTLLSGLGFESGGLAAAHAIHNGFTALTGDIHHLTHGEKVAYGTLVQLLLENRPKEELDKYIEFYKKIGMPTTLKEMHLDQVGYDDLIKVGKQATMEGETIHQMPFKISPSDVAQAIIAVDAYVNSK
Complex: TRS_A_4(1KQ3) / Model_6(1KQ3/A) = [3.1] Download384.3718.00MRIFASPSRYIQGENALFENAKSILDLGNYPILLCDQLVYDIVGKRFEDYLHRYGFHIVLALFNGEASDNEINRVVALAEKENCDSIIGLGGGKTIDSAKAIADLIEKPVIIAPTIASTDAPVSALSVIYTDEGAFDHYLFYSKNPDLVLVDTKVISQAPKRLLASGIADGLATWVEARAVMQANGKTMLGQQQTLAGVAIAKKCEETLFADGLQAMAACEAKVVTPALENIVEANTLLSGLGFESGGLAAAHAIHNGFTALTGDIHHLTHGEKVAYGTLVQLLLENRPKEELDKYIEFYKKIGMPTTLKEMHLDQVGYDDLIKVGKQATMEGETIHQMPFKISPSDVAQAIIAVDAYVNSK
Consensus
[pKd Mean = 6.55]		-909
(s=524)		22
(s=4)		MRIFASPSRYIQGENALFENAKSILDLGNYPILLCDQLVYDIVGKRFEDYLHRYGFHIVLALFNGEASDNEINRVVALAEKENCDSIIGLGGGKTIDSAKAIADLIEKPVIIAPTIASTDAPVSALSVIYTDEGAFDHYLFYSKNPDLVLVDTKVISQAPKRLLASGIADGLATWVEARAVMQANGKTMLGQQQTLAGVAIAKKCEETLFADGLQAMAACEAKVVTPALENIVEANTLLSGLGFESGGLAAAHAIHNGFTALTGDIHHLTHGEKVAYGTLVQLLLENRPKEELDKYIEFYKKIGMPTTLKEMHLDQVGYDDLIKVGKQATMEGETIHQMPFKISPSDVAQAIIAVDAYVNSK



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]
ASP36OD21926[O], 3[N], 1[P], 9[C],
ASP36OD117210[C], 4[O], 3[N],
ASP36CG1723[N], 5[O], 8[C], 1[P],
LEU38CD117210[C], 4[N], 3[O],
LEU38CD21025[C], 3[N], 2[O],
LEU38CG1523[N], 3[O], 9[C],
VAL39CG11321[O], 5[N], 7[C],
VAL39CG220210[C], 5[N], 5[O],
ILE42CG11226[C], 1[O], 5[N],
ILE42CG21025[N], 5[C],
ILE42CD11427[C], 5[N], 2[O],
VAL43CG2523[C], 2[N],
VAL43CG1523[N], 2[C],
PHE63CD2623[O], 1[P], 2[C],
PHE63CZ322[O], 1[P],
PHE63CE2523[O], 1[P], 1[C],
GLU66OE1321[C], 2[O],
GLU66CD322[O], 1[C],
GLU66CG121[O],
GLU66OE2824[C], 4[O],
LEU90CD1121[N],
LEU90CG121[N],
LYS94CD2122[P], 8[C], 11[O],
LYS94CG23210[C], 2[P], 1[N], 10[O],
LYS94CE1822[P], 6[C], 10[O],
LYS94NZ1729[O], 1[N], 2[P], 5[C],
THR95CG2121[O],
THR95OG11726[C], 1[P], 2[N], 8[O],
ILE96CG2423[C], 1[N],
ILE96CG1424[O],
ILE96CD1521[P], 4[O],
ASP97CG1926[O], 2[N], 11[C],
ASP97OD11922[N], 6[O], 11[C],
ASP97OD221213[C], 2[N], 6[O],
LYS100CD523[C], 1[O], 1[N],
LYS100NZ1021[O], 2[N], 7[C],
LYS100CE621[N], 1[O], 4[C],
LYS100CG221[C], 1[N],
THR115OG11924[O], 5[N], 10[C],
THR115CG21025[C], 5[N],
ILE116CG12522[P], 10[C], 8[O], 5[N],
ILE116CG22325[N], 7[O], 10[C], 1[P],
ILE116CD128210[O], 5[N], 2[P], 11[C],
SER118OG2529[O], 2[N], 2[P], 12[C],
THR119OG13222[P], 15[C], 12[O], 3[N],
THR119CG23322[P], 16[C], 13[O], 2[N],
ASP120OD12023[N], 5[O], 12[C],
ASP120CG17210[C], 3[N], 4[O],
ASP120OD21522[N], 4[O], 9[C],
PRO122CD1428[C], 4[O], 2[N],
PRO122CG423[C], 1[O],
VAL123CG2121[O],
SER124OG1623[O], 2[N], 11[C],
LEU126CG1429[C], 3[N], 2[O],
LEU126CD21529[C], 4[O], 2[N],
LEU126CD11328[C], 3[O], 2[N],
SER127OG521[O], 1[N], 3[C],
VAL128CG22323[N], 6[O], 14[C],
VAL128CG118211[C], 2[N], 5[O],
TYR130CE2825[C], 3[O],
TYR130CG624[C], 2[O],
TYR130CE11425[O], 1[N], 8[C],
TYR130CD1925[C], 1[N], 3[O],
TYR130CZ1224[O], 1[N], 7[C],
TYR130CD2522[O], 3[C],
PHE136CD1321[C], 2[O],
PHE136CE1121[O],
PHE136CG121[O],
TYR139CE11227[C], 2[N], 3[O],
TYR139CD11022[N], 3[O], 5[C],
TYR139CZ522[O], 1[N], 2[C],
TYR139CE2221[C], 1[O],
TYR139CG321[C], 1[O], 1[N],
TYR139CD2121[O],
TYR142CE2121[N],
TYR142CD2121[N],
TYR142CZ121[N],
VAL155CG2221[N], 1[C],
VAL155CG1823[N], 5[C],
ILE156CG1422[C], 2[N],
ILE156CG2221[N], 1[C],
ILE156CD1121[N],
GLN158CG222[N],
PRO160CD1425[N], 1[O], 8[C],
PRO160CG1425[N], 1[O], 8[C],
LEU163CG2422[P], 10[C], 7[O], 5[N],
LEU163CD22724[N], 10[O], 11[C], 2[P],
LEU163CD12522[P], 10[C], 8[O], 5[N],
SER166OG322[O], 1[P],
ASP170OD22322[N], 7[O], 14[C],
ASP170CG1624[O], 2[N], 10[C],
ASP170OD11328[C], 3[O], 2[N],
THR174OG1221[O], 1[C],
THR174CG2121[O],
GLU177OE1221[C], 1[O],
GLU177CD221[C], 1[O],
GLU177OE2422[C], 1[O], 1[N],
MET189CG222[C],
MET189CE221[O], 1[C],
MET189SD421[O], 3[C],
LYS223NZ121[N],
SER240OG522[O], 3[C],
PHE244CE116210[C], 2[N], 4[O],
PHE244CG1321[N], 4[O], 8[C],
PHE244CD11428[C], 2[N], 4[O],
PHE244CD21529[C], 2[N], 4[O],
PHE244CE21723[N], 4[O], 10[C],
PHE244CZ17210[C], 3[N], 4[O],
GLU245OE2321[O], 1[N], 1[C],
GLU245OE1121[O],
GLU245CG121[O],
GLU245CD121[O],
LEU249CD11025[C], 4[O], 1[N],
LEU249CG724[C], 1[N], 2[O],
LEU249CD2821[N], 3[O], 4[C],
HIS253CG1023[O], 1[N], 6[C],
HIS253ND1921[N], 3[O], 5[C],
HIS253CE11123[O], 1[N], 7[C],
HIS253NE21529[C], 4[O], 2[N],
HIS253CD21422[N], 4[O], 8[C],
HIS256CE11223[O], 2[N], 7[C],
HIS256CG421[C], 1[N], 2[O],
HIS256CD2721[N], 2[O], 4[C],
HIS256ND1722[O], 1[N], 4[C],
HIS256NE21327[C], 4[O], 2[N],
ASN257CG121[N],
ASN257OD1322[O], 1[N],
ASN257ND2121[N],
THR270OG1624[O], 1[P], 1[C],
THR270CG21227[O], 2[P], 3[C],
HIS271CG2821[P], 15[C], 10[O], 2[N],
HIS271NE226215[C], 9[O], 2[N],
HIS271ND12622[N], 8[O], 15[C], 1[P],
HIS271CD228210[O], 2[N], 1[P], 15[C],
HIS271CE12622[N], 9[O], 15[C],
VAL275CG1422[O], 1[N], 1[C],
VAL275CG2825[C], 1[N], 2[O],
Total = 137



Download csv file of statistical distribution of contacts