4NPV

Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine)


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.236 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.207 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1

Humphrey, J.M.Yang, E.X.Am Ende, C.W.Arnold, E.P.Head, J.L.Jenkinsonb, S.Lebel, L.A.Liras, S.Pandit, J.Samas, B.Vajdos, F.Simons, S.P.Evdokimova, A.Mansour, M.Menniti, F.S.

(2014) Medchemcomm 


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B369Homo sapiensMutation(s): 0 
Gene Names: PDE1BPDE1B1PDES1B
EC: 3.1.4.17
UniProt & NIH Common Fund Data Resources
Find proteins for Q01064 (Homo sapiens)
Explore Q01064 
Go to UniProtKB:  Q01064
PHAROS:  Q01064
GTEx:  ENSG00000123360 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ01064
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Binding Affinity Annotations 
IDSourceBinding Affinity
0NK BindingDB:  4NPV IC50: 35 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.236 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.207 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 88.416α = 90
b = 88.416β = 90
c = 134.973γ = 90
Software Package:
Software NamePurpose
MOLREPphasing
BUSTERrefinement
DENZOdata reduction
SCALEPACKdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2014-07-16
    Type: Initial release
  • Version 1.1: 2024-02-28
    Changes: Data collection, Database references, Derived calculations