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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

4b7z

2.300 Å

X-ray

2012-08-24

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Acetylcholinesterase
ID:ACES_MOUSE
AC:P21836
Organism:Mus musculus
Reign:Eukaryota
TaxID:10090
EC Number:3.1.1.7


Chains:

Chain Name:Percentage of Residues
within binding site
B100 %


Ligand binding site composition:

B-Factor:40.252
Number of residues:31
Including
Standard Amino Acids: 29
Non Standard Amino Acids: 0
Water Molecules: 2
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.170563.625

% Hydrophobic% Polar
53.8946.11
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median4b7zHydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy802040Highcharts.com
Ligand :
4b7z_2 Structure
HET Code: Q4Q
Formula: C14H25N2O2S
Molecular weight: 285.425 g/mol
DrugBank ID: -
Buried Surface Area:64.84 %
Polar Surface area: 58.99 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 2
Rings: 1
Aromatic rings: 1
Anionic atoms: 0
Cationic atoms: 1
Rule of Five Violation: 0
Rotatable Bonds: 8

Mass center Coordinates

XYZ
7.60289-4.73737-36.7655
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median4b7zRingsAromatic RingsHBond AcceptorHBond DonorRotatable BondsPositive IonizableNegativeIonizableRO5 Violation80510Highcharts.com


Binding mode :
What is Poseview ?
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Binding mode
BioSolveIT Image generated by PoseView
Protein
Binding Site
Ligand
Interaction pattern
hydrophobic (CA)
aromatic (CZ)
hydrogen bond acceptor (O)
hydrogen bond acceptor/donor (OG)
hydrogen bond donor (N)
positively ionized (NZ)
negatively ionized (OD1)
metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
C08CE2TYR- 724.30Hydrophobic
C6CZ3TRP- 864.20Hydrophobic
C14CE2TRP- 863.770Hydrophobic
N1OHTYR- 1243.15175.96H-Bond
(Ligand Donor)
C6CBSER- 2034.410Hydrophobic
C08CZ2TRP- 2863.890Hydrophobic
C4CE1TYR- 3373.620Hydrophobic
C11CE1TYR- 3374.140Hydrophobic
C14CE2TYR- 3373.640Hydrophobic
C4CE2PHE- 3383.470Hydrophobic
C08CD1TYR- 3413.840Hydrophobic
C8CE1TYR- 3413.380Hydrophobic