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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:

4k5g

1.850 Å

X-ray

2013-04-14

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:7.4307.4307.4300.0007.4301

List of CHEMBLId :

CHEMBL2430150


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Nitric oxide synthase, brain
ID:NOS1_RAT
AC:P29476
Organism:Rattus norvegicus
Reign:Eukaryota
TaxID:10116
EC Number:1.14.13.39


Chains:

Chain Name:Percentage of Residues
within binding site
A96 %
B4 %


Ligand binding site composition:

B-Factor:30.563
Number of residues:26
Including
Standard Amino Acids: 23
Non Standard Amino Acids: 2
Water Molecules: 1
Cofactors: H4B
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.3102372.625

% Hydrophobic% Polar
41.2558.75
According to VolSite

Ligand :
4k5g_2 Structure
HET Code: Q13
Formula: C18H28N5O2
Molecular weight: 346.447 g/mol
DrugBank ID: -
Buried Surface Area:59.31 %
Polar Surface area: 123.92 Å2
Number of
H-Bond Acceptors: 6
H-Bond Donors: 3
Rings: 2
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 1
Rule of Five Violation: 0
Rotatable Bonds: 8

Mass center Coordinates

XYZ
8.327482.9565225


Binding mode :
What is Poseview ?
  • 2D View
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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
C27CH2TRP- 3063.630Hydrophobic
C24CEMET- 3363.580Hydrophobic
C27CD1LEU- 3374.110Hydrophobic
C23CD2LEU- 3373.640Hydrophobic
C03CGPRO- 5653.80Hydrophobic
C04CBPRO- 5654.30Hydrophobic
C10CG2VAL- 5674.220Hydrophobic
C08CG2VAL- 5674.440Hydrophobic
C05CG2VAL- 5673.670Hydrophobic
C07CD1PHE- 5843.660Hydrophobic
N02OTRP- 5872.59142.46H-Bond
(Ligand Donor)
N01OE2GLU- 5923.24136.88H-Bond
(Ligand Donor)
N01OE1GLU- 5922.55161.03H-Bond
(Ligand Donor)
N02OE2GLU- 5922.72165H-Bond
(Ligand Donor)
C16CH2TRP- 6784.110Hydrophobic
C27CE1TYR- 7064.270Hydrophobic