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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: 2VD_A_7(4PNU) / Model_42(4PNU/A) = [6.5] Download820.1634.38MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV
Complex: 2VE_A_7(4OVH) / Model_44(4OVH/A) = [5.6] Download636.2928.72MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV
Complex: 2VM_B_7(4PNW) / Model_37(4PNW/B) = [5.3] Download1262.9837.82MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV
Complex: 2VF_A_3(4OVG) / Model_46(4OVG/A) = [5.2] Download698.5031.73MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV
Complex: 2VG_A_9(4OVF) / Model_48(4OVF/A) = [5.1] Download478.0931.73MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV
Consensus
[pKd Mean = 5.54]		-779
(s=265)		32
(s=3)		MRLKIAKESLLNVLSHVVGAVERRHTLNILSNVKIQTNAQALTITGSDLEVELVASTALSEGACLEAGETTVPARKLMEICKSLPTAALIDLQITEDQRCILKSGNSRFVLGTLPAEDYPLLTTENSQGTQVQVTQRELKRLFEKTAFAMAVQDVRFYLTGTLLEIDENQLRAVTTDGHRLALCEILASSTSSQLVQAIVPRKAVGELQRLLSIEDEQLTLLIGRELLNVTINTPSRDKEQGDITVRFTTKLIDGKFPDYRRVIPRGGDKHVLIGHDVFKQSLQRVAILSNEKLRGVFLNFNQDSLQLRANNPEQDEAIEDLAIQYQNAPLEMSFNAQYLLDVLGVLDGDDVNMSMTEANQSVLVQDPAHPDQTYVVMPMRV



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]
ASP154OD2272[O],
ARG156CZ4773[N], 30[C], 14[O],
ARG156NE34721[C], 13[O],
ARG156CB14710[O], 4[C],
ARG156CG15710[O], 5[C],
ARG156CD20712[O], 8[C],
PHE157CE1272[C],
PHE157CE2171[C],
PHE157CZ373[C],
TYR158CE219711[O], 8[C],
TYR158CD11276[O], 6[C],
TYR158CZ31719[C], 12[O],
TYR158CE129712[O], 17[C],
TYR158CD2676[O],
TYR158CG676[O],
LEU159CB171[C],
LEU159CG33722[C], 11[O],
LEU159CD15271[N], 13[O], 38[C],
LEU159CD234710[O], 24[C],
THR176CA12712[C],
THR176O272[C],
THR176C979[C],
THR176OG16772[N], 1[F], 61[C],
THR176CB4771[N], 43[C],
THR176CG24172[N], 39[C],
ASP177O20716[C], 4[O],
ASP177OD1373[C],
ASP177C4573[O], 42[C],
ASP177N14714[C],
ASP177CA272[C],
GLY178O130712[N], 102[C], 12[O], 1[F],
GLY178CA126711[N], 9[O], 103[C],
GLY178C11975[O], 98[C], 1[F], 12[N],
GLY178N87710[N], 3[O], 73[C],
HIS179CE11771[N], 10[C], 6[O],
HIS179CD21973[N], 4[O], 12[C],
HIS179CA6675[O], 53[C], 1[F], 4[N],
HIS179C4871[N], 1[O], 42[C], 1[F],
HIS179CB876[C], 2[O],
HIS179O4371[F], 36[C], 2[O], 1[N],
HIS179N9179[N], 1[F], 5[O], 73[C],
HIS179CG1772[N], 5[O], 10[C],
HIS179ND11671[N], 6[O], 9[C],
HIS179NE21975[O], 12[C], 2[N],
ARG180N3971[N], 1[O], 33[C], 1[F],
ARG180CB1071[F], 3[B], 6[C],
ARG180CA3071[F], 25[C], 1[O],
ARG180O2971[F], 25[C],
ARG180C3071[O], 25[C], 1[F],
LEU181CB2671[O], 21[C], 1[F],
LEU181O573[B], 2[C],
LEU181CD129725[C], 1[N],
LEU181N2471[O], 19[C], 1[F],
LEU181CD2572[C], 3[B],
LEU181CG1771[B], 14[C],
LEU181CA2271[F], 18[C],
LEU181C572[C], 3[B],
LYS256O676[O],
PHE257C474[O],
PRO258CB51742[C], 7[O], 2[N],
PRO258CD3271[N], 6[O], 25[C],
PRO258CG5076[O], 42[C], 2[N],
PRO258N2376[O], 16[C], 1[N],
PRO258CA2971[N], 6[O], 22[C],
VAL263CG26775[N], 1[O], 57[C], 1[F],
VAL263CA3272[O], 24[C], 1[F], 2[N],
VAL263O1572[O], 8[C], 1[B], 1[F], 1[N],
VAL263CB5073[N], 1[F], 41[C], 2[O],
VAL263C1171[F], 2[B], 5[C], 2[O], 1[N],
VAL263CG16372[O], 53[C], 1[F], 4[N],
SER362OG1571[N], 1[F], 11[C], 2[O],
SER362CB1471[N], 1[F], 2[B], 7[C], 2[O],
SER362C171[O],
SER362CA471[F], 2[O], 1[N],
SER362N372[O], 1[N],
VAL363N171[O],
VAL376N671[F], 3[B], 2[C],
VAL376CG2771[F], 2[C], 1[O], 3[B],
VAL376CG12471[N], 1[F], 17[C], 2[O],
VAL376O1871[F], 12[C], 1[O], 1[N],
VAL376CA871[O], 3[C], 3[B], 1[F],
VAL376C1471[N], 1[F], 2[B], 8[C], 1[O],
VAL376CB1771[N], 1[F], 11[C], 1[O],
VAL377CB171[F],
VAL377O671[N], 2[B], 1[O], 1[C], 1[F],
VAL377CA1071[N], 3[B], 1[O], 4[C], 1[F],
VAL377C1171[O], 5[C], 2[B], 1[F], 1[N],
VAL377N1071[F], 3[B], 4[C], 1[O], 1[N],
MET378CE3673[N], 3[O], 29[C], 1[F],
MET378C271[F], 1[O],
MET378SD4372[O], 36[C], 1[F], 1[N],
MET378N2471[F], 17[C], 2[O], 1[N],
MET378CG5571[N], 47[C], 3[O], 1[F],
MET378CA2171[B], 2[O], 14[C], 1[F], 1[N],
MET378CB3471[N], 2[O], 27[C], 1[F],
PRO379CD171[C],
PRO379O171[C],
Total = 97



Download csv file of statistical distribution of contacts