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 :C4_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 C4_S1
Complex: NAD_B_7(2BI4) / Model_22(2BI4/B) = [8.3] Download1531.9526.56MSNRMILNETSYFGKGAIESIVPEFQQRGFGKAAVITDKGLIEHGIATKVTELLDKAAIAYALYDGIVPNPTIQNVKDGVAFVKEAEADCLIAIGGGSPIDTAKAIGIILTNPEFSDVISLEGVADTKNPCLPILAIPTTSGTAAEVTINYVITDEVNHRKFVCVDPHDIPIVAFIDSDMMMGMPKKLAASTGMDAMTHAIEGFITKGAWEMTDMLHLKAIEIIGHSLEVSVDGDQNGREKMALGQYIAGMGFSNVGLGLVHGMAHPLSAWYNIPHGVACAALLPTVMKYNKEYTGEKYREIALVLGIKGAAEMSLEDVREAACGEIDRLSKAVGIPETISELGVKEADIPAIAEDALRDVCTPGNPRETTVEEIIALYQSLM
Complex: APR_A_7(1RRM) / Model_39(1RRM/A) = [8.3] Download1263.4421.32MSNRMILNETSYFGKGAIESIVPEFQQRGFGKAAVITDKGLIEHGIATKVTELLDKAAIAYALYDGIVPNPTIQNVKDGVAFVKEAEADCLIAIGGGSPIDTAKAIGIILTNPEFSDVISLEGVADTKNPCLPILAIPTTSGTAAEVTINYVITDEVNHRKFVCVDPHDIPIVAFIDSDMMMGMPKKLAASTGMDAMTHAIEGFITKGAWEMTDMLHLKAIEIIGHSLEVSVDGDQNGREKMALGQYIAGMGFSNVGLGLVHGMAHPLSAWYNIPHGVACAALLPTVMKYNKEYTGEKYREIALVLGIKGAAEMSLEDVREAACGEIDRLSKAVGIPETISELGVKEADIPAIAEDALRDVCTPGNPRETTVEEIIALYQSLM
Consensus
[pKd Mean = 8.30]		-1397
(s=134)		23
(s=2)		MSNRMILNETSYFGKGAIESIVPEFQQRGFGKAAVITDKGLIEHGIATKVTELLDKAAIAYALYDGIVPNPTIQNVKDGVAFVKEAEADCLIAIGGGSPIDTAKAIGIILTNPEFSDVISLEGVADTKNPCLPILAIPTTSGTAAEVTINYVITDEVNHRKFVCVDPHDIPIVAFIDSDMMMGMPKKLAASTGMDAMTHAIEGFITKGAWEMTDMLHLKAIEIIGHSLEVSVDGDQNGREKMALGQYIAGMGFSNVGLGLVHGMAHPLSAWYNIPHGVACAALLPTVMKYNKEYTGEKYREIALVLGIKGAAEMSLEDVREAACGEIDRLSKAVGIPETISELGVKEADIPAIAEDALRDVCTPGNPRETTVEEIIALYQSLM



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]
THR37CG2422[C], 2[O],
THR37OG1322[C], 1[O],
ASP38OD13726[N], 12[O], 2[P], 17[C],
ASP38OD245220[C], 3[P], 16[O], 6[N],
ASP38CG37216[C], 13[O], 2[P], 6[N],
LEU41CD141220[C], 10[O], 1[P], 10[N],
LEU41CD240210[N], 10[O], 1[P], 19[C],
LEU41CG39210[N], 19[C], 10[O],
HIS44NE226214[C], 4[O], 8[N],
HIS44CG23212[C], 2[O], 9[N],
HIS44CE12629[N], 13[C], 4[O],
HIS44ND12529[N], 4[O], 12[C],
HIS44CD223212[C], 4[O], 7[N],
ILE46CD12121[O], 11[C], 9[N],
ILE46CG21727[N], 10[C],
ILE46CG120210[C], 10[N],
ILE67CG21122[C], 7[O], 2[P],
ILE67CG1121[O],
ILE67CD1222[O],
PRO69CG39219[O], 4[P], 14[C], 2[N],
PRO69CD27210[C], 2[P], 15[O],
ASN70OD12723[P], 13[O], 11[C],
ASN70CG27210[C], 3[P], 13[O], 1[N],
ASN70ND23321[N], 4[P], 16[O], 12[C],
PRO71CG2421[P], 13[O], 10[C],
PRO71CD2921[N], 10[C], 16[O], 2[P],
SER98OG49219[C], 25[O], 4[P], 1[N],
PRO99CG3324[P], 14[O], 11[C], 4[N],
PRO99CD4924[N], 23[O], 4[P], 18[C],
ILE100CD11022[P], 8[O],
ILE100CG1727[O],
ILE100CG2121[O],
ASP101CG2922[N], 11[O], 16[C],
ASP101OD128210[O], 16[C], 2[N],
ASP101OD22922[N], 16[C], 11[O],
THR102OG1222[O],
LYS104NZ221[N], 1[C],
THR139OG146210[N], 12[O], 4[P], 20[C],
THR139CG221210[N], 1[O], 10[C],
THR140CG254210[N], 22[C], 4[P], 18[O],
THR140OG14524[P], 18[O], 17[C], 6[N],
THR143OG14124[P], 19[O], 17[C], 1[N],
THR143CG24324[P], 21[O], 16[C], 2[N],
THR148OG1825[C], 2[O], 1[N],
THR148CG2621[O], 4[C], 1[N],
ASN150ND2523[C], 1[O], 1[N],
ASN150CG621[N], 1[O], 4[C],
ASN150OD1921[O], 6[C], 2[N],
TYR151CG121[N],
VAL152CG126215[C], 9[O], 2[N],
VAL152CG22622[N], 15[C], 9[O],
ILE153CD1222[O],
THR154OG1723[C], 4[O],
LYS161CG1321[N], 5[O], 7[C],
LYS161NZ2729[O], 16[C], 2[N],
LYS161CD1529[C], 5[O], 1[N],
LYS161CE2027[O], 12[C], 1[N],
VAL163CG1521[N], 3[C], 1[O],
VAL163CG21022[N], 5[C], 3[O],
VAL165CG2121[N],
MET180CG222[N],
MET180CE222[N],
MET180SD222[N],
MET181CE222[N],
MET181SD222[N],
MET181CG1024[C], 6[N],
MET182CG121[N],
MET184CE20210[C], 10[N],
MET184CG31216[C], 5[O], 10[N],
MET184SD32213[C], 7[O], 2[P], 10[N],
PRO185CD2923[O], 16[C], 10[N],
PRO185CG25210[N], 13[C], 2[O],
LEU188CD156210[N], 22[C], 20[O], 4[P],
LEU188CD251217[O], 4[P], 20[C], 10[N],
LEU188CG51217[O], 4[P], 20[C], 10[N],
SER191OG222[O],
THR192CG24124[N], 17[C], 16[O], 4[P],
THR192OG11322[N], 2[P], 8[O], 1[C],
ASP195CG3121[N], 12[O], 2[P], 16[C],
ASP195OD129216[C], 10[O], 1[P], 2[N],
ASP195OD23422[N], 2[P], 14[O], 16[C],
HIS199ND11022[N], 6[C], 2[O],
HIS199CD21022[O], 6[C], 2[N],
HIS199CE11722[N], 11[C], 4[O],
HIS199CG1022[N], 2[O], 6[C],
HIS199NE218211[C], 5[O], 2[N],
GLU202OE1121[O],
GLN246OE1222[O],
PHE253CD2621[N], 1[O], 4[C],
PHE253CG523[C], 1[O], 1[N],
PHE253CD1621[O], 4[C], 1[N],
PHE253CE2725[C], 1[O], 1[N],
PHE253CE11022[N], 2[O], 6[C],
PHE253CZ1026[C], 2[O], 2[N],
LEU258CD2523[C], 1[O], 1[N],
LEU258CG521[N], 3[C], 1[O],
LEU258CD1721[N], 1[O], 5[C],
HIS262ND1921[O], 6[C], 2[N],
HIS262NE21722[N], 10[C], 5[O],
HIS262CD216210[C], 4[O], 2[N],
HIS262CE11026[C], 2[O], 2[N],
HIS262CG1122[N], 3[O], 6[C],
HIS266ND11424[O], 8[C], 2[N],
HIS266NE22428[O], 14[C], 2[N],
HIS266CD223213[C], 8[O], 2[N],
HIS266CE11725[O], 10[C], 2[N],
HIS266CG1529[C], 4[O], 2[N],
SER269OG1721[N], 11[C], 5[O],
ASN273OD1121[O],
PRO275CG321[O], 2[C],
HIS276CD23522[N], 16[C], 15[O], 2[P],
HIS276NE232212[O], 2[P], 16[C], 2[N],
HIS276CE130216[C], 12[O], 2[N],
HIS276CG3522[N], 2[P], 15[O], 16[C],
HIS276ND13222[N], 16[C], 2[P], 12[O],
CYS280SG1121[N], 3[O], 7[C],
ASP360OD2121[N],
VAL361CG2121[N],
CYS362SG621[N], 4[C], 1[O],
Total = 119



Download csv file of statistical distribution of contacts