Logo scPDB

sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

Logo CNRS Logo Unistra
Protein Data Bank Entry:

1xq3

2.250 Å

X-ray

2004-10-11

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:8.7109.1009.1700.2009.40011

List of CHEMBLId :

CHEMBL166444


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Androgen receptor
ID:ANDR_HUMAN
AC:P10275
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:34.102
Number of residues:35
Including
Standard Amino Acids: 33
Non Standard Amino Acids: 0
Water Molecules: 2
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.461276.750

% Hydrophobic% Polar
68.2931.71
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median1xq3HydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy80255075Highcharts.com
Ligand :
1xq3_1 Structure
HET Code: R18
Formula: C19H24O2
Molecular weight: 284.393 g/mol
DrugBank ID: DB02998
Buried Surface Area:80.72 %
Polar Surface area: 37.29 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 1
Rings: 4
Aromatic rings: 0
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 0

Mass center Coordinates

XYZ
27.38592.078194.52771
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median1xq3RingsAromatic RingsHBond AcceptorHBond DonorRotatable BondsPositive IonizableNegativeIonizableRO5 Violation80510Highcharts.com


Binding mode :
What is Poseview ?
  • 2D View
  • 3D View
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
C27CD1LEU- 7013.380Hydrophobic
C1CD2LEU- 7044.470Hydrophobic
C27CBLEU- 7043.80Hydrophobic
O97OD1ASN- 7052.77176.94H-Bond
(Ligand Donor)
C2CD2LEU- 7073.740Hydrophobic
C2CGGLN- 7114.180Hydrophobic
O83NE2GLN- 7113.21134.59H-Bond
(Protein Donor)
C18CH2TRP- 7414.380Hydrophobic
C15CEMET- 7424.40Hydrophobic
C18CEMET- 7423.60Hydrophobic
C8SDMET- 7424.070Hydrophobic
C6CEMET- 7454.430Hydrophobic
C8CEMET- 7454.250Hydrophobic
C2SDMET- 7453.670Hydrophobic
C6CG2VAL- 7464.10Hydrophobic
O83NH2ARG- 7522.69126.28H-Bond
(Protein Donor)
C1CD1PHE- 7644.390Hydrophobic
C6CE1PHE- 7644.220Hydrophobic
C27CEMET- 7804.210Hydrophobic
C15SDMET- 7804.250Hydrophobic
C7CD1LEU- 8734.370Hydrophobic
C15CD2LEU- 8733.970Hydrophobic
C16CD1PHE- 8763.920Hydrophobic
C18CBTHR- 8773.840Hydrophobic
C16CBTHR- 8773.690Hydrophobic
O97OG1THR- 8772.93169.09H-Bond
(Protein Donor)
C27CD2LEU- 8804.440Hydrophobic