5L6T

CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.65 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.220 
  • R-Value Observed: 0.223 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 2.1 of the entry. See complete history


Literature

CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER

Vallade, M.Fischer, L.Langlois d'Estaintot, B.Granier, T.Huc, I.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Carbonic anhydrase 2
A, B
260Homo sapiensMutation(s): 0 
Gene Names: CA2
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
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
6H0
Query on 6H0

Download Ideal Coordinates CCD File 
D [auth A],
Y [auth B]
~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
C19 H23 N3 O5 S
ASGCSQAUBAMMLK-UHFFFAOYSA-N
QCL
Query on QCL

Download Ideal Coordinates CCD File 
S [auth A],
W [auth B]
8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde
C16 H20 N2 O2
AQOQCQJUNUSUOP-UHFFFAOYSA-N
QVE
Query on QVE

Download Ideal Coordinates CCD File 
I [auth A],
V [auth A]
8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
C12 H10 N2 O5
ISBWTKCQKHNORE-UHFFFAOYSA-N
QUK
Query on QUK

Download Ideal Coordinates CCD File 
H [auth A],
U [auth A]
8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
C13 H15 N3 O3
QGMHWPPZJKLYHR-UHFFFAOYSA-N
QVS
Query on QVS

Download Ideal Coordinates CCD File 
G [auth A],
T [auth A]
8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
C10 H8 N2 O3
KZBXAHDVCSOKJO-UHFFFAOYSA-N
GOL
Query on GOL

Download Ideal Coordinates CCD File 
AA [auth B],
EA [auth B],
F [auth A],
R [auth A]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
ZN
Query on ZN

Download Ideal Coordinates CCD File 
BA [auth B]
C [auth A]
CA [auth B]
DA [auth B]
E [auth A]
BA [auth B],
C [auth A],
CA [auth B],
DA [auth B],
E [auth A],
J [auth A],
K [auth A],
L [auth A],
M [auth A],
N [auth A],
O [auth A],
P [auth A],
Q [auth A],
X [auth B],
Z [auth B]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.65 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.220 
  • R-Value Observed: 0.223 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 44.49α = 90
b = 83.81β = 99.98
c = 79.85γ = 90
Software Package:
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
PHASERphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2017-06-21
    Type: Initial release
  • Version 1.1: 2019-06-12
    Changes: Data collection, Database references, Structure summary
  • Version 2.0: 2023-11-15
    Changes: Advisory, Atomic model, Data collection, Database references, Derived calculations, Refinement description, Structure summary
  • Version 2.1: 2024-01-10
    Changes: Refinement description