5L9E

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


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.90 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.242 
  • R-Value Observed: 0.244 

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, C, D
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 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
6H0
Query on 6H0

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

Download Ideal Coordinates CCD File 
H [auth A]
J [auth A]
JA [auth C]
LA [auth C]
VA [auth D]
H [auth A],
J [auth A],
JA [auth C],
LA [auth C],
VA [auth D],
WA [auth D],
X [auth B],
Z [auth B]
8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
C12 H10 N2 O5
ISBWTKCQKHNORE-UHFFFAOYSA-N
QUJ
Query on QUJ

Download Ideal Coordinates CCD File 
FA [auth B]
G [auth A]
I [auth A]
IA [auth C]
KA [auth C]
FA [auth B],
G [auth A],
I [auth A],
IA [auth C],
KA [auth C],
UA [auth D],
W [auth B],
Y [auth B]
8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
C14 H16 N2 O3
UQMUZAYVJKDBFB-UHFFFAOYSA-N
GOL
Query on GOL

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

Download Ideal Coordinates CCD File 
AA [auth B]
AB [auth D]
BA [auth B]
CA [auth B]
CB [auth D]
AA [auth B],
AB [auth D],
BA [auth B],
CA [auth B],
CB [auth D],
DA [auth B],
E [auth A],
GA [auth C],
K [auth A],
L [auth A],
M [auth A],
MA [auth C],
N [auth A],
NA [auth C],
O [auth A],
OA [auth C],
P [auth A],
PA [auth C],
Q [auth A],
RA [auth C],
S [auth A],
SA [auth D],
T [auth A],
U [auth B],
XA [auth D],
YA [auth D],
ZA [auth D]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.90 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.242 
  • R-Value Observed: 0.244 
  • Space Group: I 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 125.972α = 90
b = 75.14β = 100.08
c = 141.098γ = 90
Software Package:
Software NamePurpose
Aimlessdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction

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, Derived calculations, Structure summary
  • Version 2.0: 2023-11-15
    Changes: Atomic model, Data collection, Database references, Derived calculations, Refinement description
  • Version 2.1: 2024-01-10
    Changes: Refinement description