6F6T

Phenylalanine ammonia-lyase (PAL) from Petroselinum crispum complexed with S-APPA

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.239 
  • R-Value Work: 0.192 
  • R-Value Observed: 0.194 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 2.1 of the entry. See complete history. 


Literature

Substrate Tunnel Engineering Aided by X-ray Crystallography and Functional Dynamics Swaps the Function of MIO-Enzymes

Bata, Z., Molnar, Z., Madaras, E., Molnar, B., Santa-Bell, E., Varga, A., Leveles, I., Qian, R., Hammerschmidt, F., Paizs, C., Vertessy, B.G., Poppe, L.

(2021) ACS Catal : 4538-4549


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Phenylalanine ammonia-lyase 1
A, B
714Petroselinum crispumMutation(s): 3 
Gene Names: PAL1
EC: 4.3.1.24
UniProt
Find proteins for P24481 (Petroselinum crispum)
Explore P24481 
Go to UniProtKB:  P24481
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP24481
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MDO
Query on MDO
A, B
L-PEPTIDE LINKINGC8 H11 N3 O3ALA, SER, GLY
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.239 
  • R-Value Work: 0.192 
  • R-Value Observed: 0.194 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 118.74α = 90
b = 161.1β = 90
c = 141.65γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XDSdata scaling
PHENIXphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History & Funding Information

Deposition Data

Funding OrganizationLocationGrant Number
National Research Development and Innovation OfficeHungaryNKFIH K119493
National Research Development and Innovation OfficeHungaryNKFIH K109486
National Research Development and Innovation OfficeHungaryNVKP-16-1-2016-0020
National Research Development and Innovation OfficeHungaryVEKOP-2.3.2-16-2017-00013
National Research Development and Innovation OfficeHungaryICGEB CRP/HUN14-01
National Research Development and Innovation OfficeHungaryUNKP-2017-3-058
EU COSTHungaryAction CM1303 SysBiocat
Hungarian OTKA FoundationHungaryNN-103242
Romanian Ministry for European FundsRomaniaNEMSyB ID P37273 Cod MySMIS 103413

Revision History  (Full details and data files)

  • Version 1.0: 2019-06-26
    Type: Initial release
  • Version 1.1: 2021-04-07
    Changes: Database references, Derived calculations, Structure summary
  • Version 1.2: 2021-04-14
    Changes: Database references
  • Version 2.0: 2023-11-15
    Changes: Atomic model, Data collection, Database references, Derived calculations
  • Version 2.1: 2024-01-17
    Changes: Refinement description