2WLY

Chitinase A from Serratia marcescens ATCC990 in complex with Chitotrio-thiazoline.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.205 
  • R-Value Work: 0.155 
  • R-Value Observed: 0.158 

Starting Model: experimental
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Ligand Structure Quality Assessment 


This is version 1.5 of the entry. See complete history


Literature

Chitinase inhibition by chitobiose and chitotriose thiazolines.

Macdonald, J.M.Tarling, C.A.Taylor, E.J.Dennis, R.J.Myers, D.S.Knapp, S.Davies, G.J.Withers, S.G.

(2010) Angew Chem Int Ed Engl 49: 2599-2602


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Chitinase548Serratia marcescensMutation(s): 0 
EC: 3.2.1.14
UniProt
Find proteins for P07254 (Serratia marcescens)
Explore P07254 
Go to UniProtKB:  P07254
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP07254
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
SN5
Query on SN5

Download Ideal Coordinates CCD File 
J [auth A]2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose
C8 H15 N O5 S
BIHKKHHUWVSGSD-FMDGEEDCSA-N
NGT
Query on NGT

Download Ideal Coordinates CCD File 
K [auth A]3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
C8 H13 N O4 S
DRHXTSWSUAJOJZ-FMDGEEDCSA-N
PEG
Query on PEG

Download Ideal Coordinates CCD File 
G [auth A],
H [auth A],
I [auth A]
DI(HYDROXYETHYL)ETHER
C4 H10 O3
MTHSVFCYNBDYFN-UHFFFAOYSA-N
DIO
Query on DIO

Download Ideal Coordinates CCD File 
B [auth A],
C [auth A],
D [auth A],
E [auth A],
F [auth A]
1,4-DIETHYLENE DIOXIDE
C4 H8 O2
RYHBNJHYFVUHQT-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.205 
  • R-Value Work: 0.155 
  • R-Value Observed: 0.158 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 131.004α = 90
b = 201.442β = 90
c = 59.325γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-03-16
    Type: Initial release
  • Version 1.1: 2011-10-12
    Changes: Database references, Derived calculations, Refinement description, Version format compliance
  • Version 1.2: 2018-12-12
    Changes: Data collection, Database references, Source and taxonomy, Structure summary
  • Version 1.3: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Data collection, Derived calculations, Other
  • Version 1.4: 2023-12-13
    Changes: Data collection, Database references, Refinement description, Structure summary
  • Version 1.5: 2024-10-23
    Changes: Structure summary