4RZ7

Crystal Structure of PVX_084705 with bound PCI32765

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.35 Å
  • R-Value Free: 0.238 
  • R-Value Work: 0.194 
  • R-Value Observed: 0.196 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.5 of the entry. See complete history. 


Literature

Crystal Structure of PVX_084705 with bound PCI32765

Jiang, D.Q., Tempel, W., Loppnau, P., Graslund, S., He, H., Seitova, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Hui, R., Hutchinson, A., El Bakkouri, M., Amani, M.

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
cGMP-dependent protein kinase, putative847Plasmodium vivax Sal-1Mutation(s): 0 
Gene Names: PVX_084705
EC: 2.7.11.12
UniProt
Find proteins for A5K0N4 (Plasmodium vivax (strain Salvador I))
Explore A5K0N4 
Go to UniProtKB:  A5K0N4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA5K0N4
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
1E8
Query on 1E8
Download Ideal Coordinates CCD File 
B [auth A]1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
C25 H24 N6 O2
XYFPWWZEPKGCCK-GOSISDBHSA-N
UNX
Query on UNX
Download Ideal Coordinates CCD File 
AA [auth A]
AB [auth A]
BA [auth A]
BB [auth A]
C [auth A]
AA [auth A],
AB [auth A],
BA [auth A],
BB [auth A],
C [auth A],
CA [auth A],
CB [auth A],
D [auth A],
DA [auth A],
DB [auth A],
E [auth A],
EA [auth A],
EB [auth A],
F [auth A],
FA [auth A],
FB [auth A],
G [auth A],
GA [auth A],
GB [auth A],
H [auth A],
HA [auth A],
HB [auth A],
I [auth A],
IA [auth A],
IB [auth A],
J [auth A],
JA [auth A],
JB [auth A],
K [auth A],
KA [auth A],
KB [auth A],
L [auth A],
LA [auth A],
LB [auth A],
M [auth A],
MA [auth A],
MB [auth A],
N [auth A],
NA [auth A],
NB [auth A],
O [auth A],
OA [auth A],
OB [auth A],
P [auth A],
PA [auth A],
PB [auth A],
Q [auth A],
QA [auth A],
R [auth A],
RA [auth A],
S [auth A],
SA [auth A],
T [auth A],
TA [auth A],
U [auth A],
UA [auth A],
V [auth A],
VA [auth A],
W [auth A],
WA [auth A],
X [auth A],
XA [auth A],
Y [auth A],
YA [auth A],
Z [auth A],
ZA [auth A]
UNKNOWN ATOM OR ION
X
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.35 Å
  • R-Value Free: 0.238 
  • R-Value Work: 0.194 
  • R-Value Observed: 0.196 
  • Space Group: C 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 192.556α = 90
b = 117.422β = 95.26
c = 68.219γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
PHENIXrefinement
PDB_EXTRACTdata extraction
APSdata collection
HKL-3000data reduction
HKL-3000data scaling

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: 2015-01-14
    Type: Initial release
  • Version 1.1: 2015-03-11
    Changes: Non-polymer description
  • Version 1.2: 2015-06-24
    Changes: Database references, Structure summary
  • Version 1.3: 2015-07-22
    Changes: Structure summary
  • Version 1.4: 2017-11-22
    Changes: Advisory, Refinement description
  • Version 1.5: 2024-02-28
    Changes: Advisory, Data collection, Database references, Derived calculations, Structure summary