2RD6

PARP complexed with A861695

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.308 
  • R-Value Work: 0.228 
  • R-Value Observed: 0.243 

wwPDB Validation   3D Report Full Report


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


Literature

PARP complexed with A861695

Park, C.H.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Poly [ADP-ribose] polymerase 1350Homo sapiensMutation(s): 0 
Gene Names: PARP1, ADPRT, PPOL
EC: 2.4.2.30
UniProt & NIH Common Fund Data Resources
Find proteins for P09874 (Homo sapiens)
Explore P09874 
Go to UniProtKB:  P09874
PHAROS:  P09874
GTEx:  ENSG00000143799 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP09874
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
78P
Query on 78P
Download Ideal Coordinates CCD File 
B [auth A](2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
C13 H16 N4 O
JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
78P BindingDB:  2RD6 Ki: 5 (nM) from 1 assay(s)
Kd: 1.7 (nM) from 1 assay(s)
IC50: min: 1, max: 355 (nM) from 16 assay(s)
EC50: min: 2, max: 3000 (nM) from 4 assay(s)
PDBBind:  2RD6 Ki: 5 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.308 
  • R-Value Work: 0.228 
  • R-Value Observed: 0.243 
  • Space Group: P 3 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 94.537α = 90
b = 94.537β = 90
c = 68.502γ = 120
Software Package:
Software NamePurpose
CNXrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing

Structure Validation

View Full Validation Report



View more in-depth experimental data
Entry History 

Deposition Data

  • Released Date: 2008-09-23 
    • Deposition Author(s): Park, C.H.

Revision History  (Full details and data files)

  • Version 1.0: 2008-09-23
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2023-08-30
    Changes: Data collection, Database references, Derived calculations, Refinement description, Structure summary