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 :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: NCA_B_10(4A3U) / Model_47(4A3U/B) = [3.2] Download492.6332.94MAELNTPLTVGDFEIKNRLVMAPLTRARSGESRVPNDLMVEYYQQRANAGLILTEATVIGSKTVGYADTPGLWSQEQAQAWNKIIEAVHAQGSKIVVQLWHVGRISHPELLDGDIPVAPSAIQPAGEVSLLRPKRPYVTPRALSIEEIQEIVAQYKHSAELAKAAGFDGVELHAANGYLIDQFLQSNTNQRDDEYGGPVENRARLLLEVVDAFIEVWGAGRVGVHIAPRGDSHDMGDENPLATFGYVVEQLSQRNVAFIFSREYEAADSISPQLRKKFNGVWIANENLTPESAKRILREGQADAVSFGKAYIANPDLLQRLEQGLPLNELQPTTLYAKGAEGYTDYPALEAS
Consensus
[pKd Mean = 3.20]		-492
(s=0)		32
(s=0)		MAELNTPLTVGDFEIKNRLVMAPLTRARSGESRVPNDLMVEYYQQRANAGLILTEATVIGSKTVGYADTPGLWSQEQAQAWNKIIEAVHAQGSKIVVQLWHVGRISHPELLDGDIPVAPSAIQPAGEVSLLRPKRPYVTPRALSIEEIQEIVAQYKHSAELAKAAGFDGVELHAANGYLIDQFLQSNTNQRDDEYGGPVENRARLLLEVVDAFIEVWGAGRVGVHIAPRGDSHDMGDENPLATFGYVVEQLSQRNVAFIFSREYEAADSISPQLRKKFNGVWIANENLTPESAKRILREGQADAVSFGKAYIANPDLLQRLEQGLPLNELQPTTLYAKGAEGYTDYPALEAS



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]
THR25CB615[C], 1[N],
THR25N411[N], 3[C],
THR25OG1811[N], 1[O], 6[C],
THR25CG2413[C], 1[N],
THR25O312[C], 1[N],
THR25CA411[N], 3[C],
THR25C212[C],
ALA56CB311[O], 2[C],
TYR66CE2212[C],
TYR66CG212[C],
TYR66CE1311[N], 2[C],
TYR66CD1212[C],
TYR66CD2111[C],
TYR66CZ212[C],
GLN98NE2111[O],
GLN98OE1111[O],
TRP100CZ3212[C],
TRP100CZ2611[O], 5[C],
TRP100CE3212[C],
TRP100CE2411[O], 3[C],
TRP100NE1411[O], 3[C],
TRP100CD2212[C],
HIS173NE2511[N], 1[O], 3[C],
HIS173CE1511[O], 3[C], 1[N],
HIS173CG111[O],
HIS173CD2413[C], 1[O],
HIS173ND1111[O],
ALA175C111[O],
ALA175O111[O],
ASN176C311[O], 1[C], 1[N],
ASN176O311[O], 1[C], 1[N],
ASN176CA311[C], 1[O], 1[N],
ASN176ND2611[N], 1[O], 4[C],
ASN176N211[N], 1[O],
ASN176OD1311[O], 1[C], 1[N],
ASN176CB511[N], 1[O], 3[C],
ASN176CG411[N], 2[C], 1[O],
TYR178CZ811[N], 1[O], 6[C],
TYR178CE2811[N], 1[O], 6[C],
TYR178CG211[O], 1[C],
TYR178CD2511[N], 3[C], 1[O],
TYR178CE1514[C], 1[O],
TYR178CD1111[O],
HIS225CD2111[O],
SER232OG111[N],
HIS233CD2211[C], 1[N],
HIS233NE2513[C], 1[O], 1[N],
HIS233CE1111[N],
ARG262NE111[N],
ARG262CZ111[N],
ARG262CD111[N],
TYR336CE2211[N], 1[C],
TYR336CD1211[C], 1[N],
TYR336CE1413[C], 1[N],
TYR336CG111[C],
TYR336CZ411[N], 3[C],
Total = 56



Download csv file of statistical distribution of contacts