3BPT

Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.197 
  • R-Value Work: 0.147 
  • R-Value Observed: 0.149 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin.

Pilka, E.S.Phillips, C.King, O.N.F.Guo, K.von Delft, F.Pike, A.C.W.Arrowsmith, C.H.Weigelt, J.Edwards, A.M.Oppermann, U.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
3-hydroxyisobutyryl-CoA hydrolase363Homo sapiensMutation(s): 0 
Gene Names: HIBCH
EC: 3.1.2.4
UniProt & NIH Common Fund Data Resources
Find proteins for Q6NVY1 (Homo sapiens)
Explore Q6NVY1 
Go to UniProtKB:  Q6NVY1
PHAROS:  Q6NVY1
GTEx:  ENSG00000198130 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ6NVY1
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
QUE
Query on QUE

Download Ideal Coordinates CCD File 
B [auth A]3,5,7,3',4'-PENTAHYDROXYFLAVONE
C15 H10 O7
REFJWTPEDVJJIY-UHFFFAOYSA-N
HIU
Query on HIU

Download Ideal Coordinates CCD File 
C [auth A](2R)-3-HYDROXY-2-METHYLPROPANOIC ACID
C4 H8 O3
DBXBTMSZEOQQDU-GSVOUGTGSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.197 
  • R-Value Work: 0.147 
  • R-Value Observed: 0.149 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 44.096α = 90
b = 76.642β = 108.24
c = 55.789γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
SHELXDphasing

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2008-01-08
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.2: 2017-10-25
    Changes: Refinement description