6G3Q

Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.01 Å
  • R-Value Free: 0.151 
  • R-Value Work: 0.127 
  • R-Value Observed: 0.128 

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Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.

Angeli, A.Ferraroni, M.Supuran, C.T.

(2018) ACS Med Chem Lett 9: 1035-1038

  • DOI: https://doi.org/10.1021/acsmedchemlett.8b00334
  • Primary Citation of Related Structures:  
    6G3Q, 6G3V

  • PubMed Abstract: 

    Famotidine, an antiulcer drug incorporating a sulfamide motif, was investigated as carbonic anhydrase inhibitor (CAI). It acts as a nanomolar inhibitor of several human (hCA II, VI, VII and XII) and Helicobacter pylori CAs. The high resolution X-ray structures of famotidine bound to hCA I and II revealed interesting aspects related to its CA inhibition mechanism, offering the possibility to develop antibacterials with a novel mechanism of action.


  • Organizational Affiliation

    University of Florence, NEUROFARBA Dept., Sezione di Scienze Farmaceutiche, Via Ugo Schiff 6, 50019 Sesto Fiorentino, Florence, Italy.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Carbonic anhydrase 2260Homo sapiensMutation(s): 0 
EC: 4.2.1.1
UniProt & NIH Common Fund Data Resources
Find proteins for P00918 (Homo sapiens)
Explore P00918 
Go to UniProtKB:  P00918
PHAROS:  P00918
GTEx:  ENSG00000104267 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP00918
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Binding Affinity Annotations 
IDSourceBinding Affinity
FO9 Binding MOAD:  6G3Q Ki: 57.9 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.01 Å
  • R-Value Free: 0.151 
  • R-Value Work: 0.127 
  • R-Value Observed: 0.128 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 42.316α = 90
b = 41.439β = 104.34
c = 72.112γ = 90
Software Package:
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
REFMACphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2018-11-28
    Type: Initial release
  • Version 1.1: 2024-01-17
    Changes: Data collection, Database references, Refinement description