6RFH

Human Carbonic Anhydrase II in complex with 4-Carboxybenzenesulfonamide

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.97 Å
  • R-Value Free: 0.136 
  • R-Value Work: 0.121 
  • R-Value Observed: 0.122 

Starting Model: experimental
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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history. 


Literature

Human Carbonic Anhydrase II in complex with 4-Carboxybenzenesulfonamide

Gloeckner, S., Heine, A., Klebe, G.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Carbonic anhydrase 2265Homo sapiensMutation(s): 0 
Gene Names: CA2
EC: 4.2.1.1 (PDB Primary Data), 4.2.1.69 (UniProt)
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
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  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
BE7
Query on BE7
Download Ideal Coordinates CCD File 
E [auth A](4-CARBOXYPHENYL)(CHLORO)MERCURY
C7 H5 Cl Hg O2
YFZOUMNUDGGHIW-UHFFFAOYSA-M
4SO
Query on 4SO
Download Ideal Coordinates CCD File 
F [auth A],
G [auth A],
H [auth A]		4-sulfamoylbenzoic acid
C7 H7 N O4 S
UCAGLBKTLXCODC-UHFFFAOYSA-N
HG
Query on HG
Download Ideal Coordinates CCD File 
C [auth A]MERCURY (II) ION
Hg
BQPIGGFYSBELGY-UHFFFAOYSA-N
BGC
Query on BGC
Download Ideal Coordinates CCD File 
D [auth A]beta-D-glucopyranose
C6 H12 O6
WQZGKKKJIJFFOK-VFUOTHLCSA-N
ZN
Query on ZN
Download Ideal Coordinates CCD File 
B [auth A]ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
4SO BindingDB:  6RFH Ki: min: 33, max: 260 (nM) from 6 assay(s)
Kd: 890 (nM) from 1 assay(s)
IC50: min: 880, max: 1.50e+4 (nM) from 2 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.97 Å
  • R-Value Free: 0.136 
  • R-Value Work: 0.121 
  • R-Value Observed: 0.122 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 42.272α = 90
b = 41.457β = 104.66
c = 72.186γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing
Cootmodel building

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2020-05-13
    Type: Initial release
  • Version 1.1: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Data collection, Derived calculations, Structure summary
  • Version 1.2: 2024-01-24
    Changes: Data collection, Database references, Refinement description, Structure summary