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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:

4eh4

2.500 Å

X-ray

2012-04-02

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Mitogen-activated protein kinase 14
ID:MK14_HUMAN
AC:Q16539
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:39.879
Number of residues:23
Including
Standard Amino Acids: 23
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.480347.625

% Hydrophobic% Polar
72.8227.18
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median4eh4HydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy80255075Highcharts.com
Ligand :
4eh4_1 Structure
HET Code: IRG
Formula: C17H16N4
Molecular weight: 276.336 g/mol
DrugBank ID: -
Buried Surface Area:73.68 %
Polar Surface area: 63.83 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 2
Rings: 4
Aromatic rings: 3
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 3

Mass center Coordinates

XYZ
-23.921-15.919.87405
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median4eh4RingsAromatic 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
CAJCBPRO- 1913.830Hydrophobic
C5CBGLU- 1923.910Hydrophobic
CAECBLEU- 1953.530Hydrophobic
CAKCD1LEU- 1953.340Hydrophobic
CAICH2TRP- 1973.360Hydrophobic
CAPCBTRP- 1973.70Hydrophobic
CAHCD1LEU- 2463.270Hydrophobic
CAUCD2LEU- 2463.580Hydrophobic
CAICBLYS- 2494.170Hydrophobic
CAKCD1ILE- 2504.250Hydrophobic
CAFCG2ILE- 2503.980Hydrophobic
CABCBSER- 2523.50Hydrophobic
CACCBALA- 2553.740Hydrophobic
CAKCD1ILE- 2594.290Hydrophobic
CAJCGLEU- 2913.80Hydrophobic
CAGCBASP- 2924.440Hydrophobic
CAGCBSER- 2934.240Hydrophobic
NAAOD1ASP- 2943.15126.11H-Bond
(Ligand Donor)
NAAOD2ASP- 2943.25125.47H-Bond
(Ligand Donor)