2WD1

Human c-Met Kinase in complex with azaindole inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.265 
  • R-Value Work: 0.210 
  • R-Value Observed: 0.212 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Discovery of 4-Azaindoles as Novel Inhibitors of C- met Kinase.

Porter, J.Lumb, S.Franklin, R.J.Gascon-Simorte, J.M.Calmiano, M.Riche, K.L.Lallemand, B.Keyaerts, J.Edwards, H.Maloney, A.Delgado, J.King, L.Foley, A.Lecomte, F.Reuberson, J.Meier, C.Batchelor, M.

(2009) Bioorg Med Chem Lett 19: 2780

  • DOI: https://doi.org/10.1016/j.bmcl.2009.03.110
  • Primary Citation of Related Structures:  
    2WD1

  • PubMed Abstract: 

    A series of 4-azaindole inhibitors of c-Met kinase is described. The postulated binding mode was confirmed by an X-ray crystal structure and series optimisation was performed on the basis of this structure. Future directions for series development are discussed.


  • Organizational Affiliation

    UCB Celltech, Slough, United Kingdom. john.porter@ucb.com


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HEPATOCYTE GROWTH FACTOR RECEPTOR292Homo sapiensMutation(s): 0 
EC: 2.7.10.1
UniProt & NIH Common Fund Data Resources
Find proteins for P08581 (Homo sapiens)
Explore P08581 
Go to UniProtKB:  P08581
PHAROS:  P08581
GTEx:  ENSG00000105976 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP08581
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ZZY
Query on ZZY

Download Ideal Coordinates CCD File 
B [auth A]1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
C14 H10 N4 O5 S
USLOIFPDNUDIEG-UHFFFAOYSA-N
GBL
Query on GBL

Download Ideal Coordinates CCD File 
C [auth A],
D [auth A]
GAMMA-BUTYROLACTONE
C4 H6 O2
YEJRWHAVMIAJKC-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
ZZY Binding MOAD:  2WD1 IC50: 82 (nM) from 1 assay(s)
PDBBind:  2WD1 IC50: 82 (nM) from 1 assay(s)
BindingDB:  2WD1 IC50: 82 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.265 
  • R-Value Work: 0.210 
  • R-Value Observed: 0.212 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 37.411α = 90
b = 42.312β = 93.01
c = 84.826γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
CCP4phasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2009-04-28
    Type: Initial release
  • Version 1.1: 2011-05-08
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance