9H6N | pdb_00009h6n

Flavin-dependent tryptophan 6-halogenase Thal in complex with 6-bromo-L-tryptophan


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.33 Å
  • R-Value Free: 
    0.199 (Depositor), 0.198 (DCC) 
  • R-Value Work: 
    0.156 (Depositor), 0.156 (DCC) 
  • R-Value Observed: 
    0.159 (Depositor) 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history


Literature

Iterative Use of Regiocomplementary Flavin-Dependent Halogenases Gives Access to Unique Halogenation Patterns

Montua, N.Scharkowski, B.Bork, S.Niemann, H.H.Sewald, N.

(2025) Adv Synth Catal 


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Tryptophan 6-halogenase
A, B
534Streptomyces albogriseolusMutation(s): 0 
Gene Names: thalthdH
EC: 1.14.19.59
UniProt
Find proteins for A1E280 (Streptomyces albogriseolus)
Explore A1E280 
Go to UniProtKB:  A1E280
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA1E280
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
BTR (Subject of Investigation/LOI)
Query on BTR

Download Ideal Coordinates CCD File 
C [auth A],
F [auth A],
H [auth B],
K [auth B],
L [auth B]
6-BROMO-TRYPTOPHAN
C11 H11 Br N2 O2
OAORYCZPERQARS-VIFPVBQESA-N
PO4
Query on PO4

Download Ideal Coordinates CCD File 
D [auth A],
G [auth A],
I [auth B],
J [auth B],
M [auth B]
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
GOL
Query on GOL

Download Ideal Coordinates CCD File 
E [auth A]GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.33 Å
  • R-Value Free:  0.199 (Depositor), 0.198 (DCC) 
  • R-Value Work:  0.156 (Depositor), 0.156 (DCC) 
  • R-Value Observed: 0.159 (Depositor) 
Space Group: P 64
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 136.748α = 90
b = 136.748β = 90
c = 144.358γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
STARANISOdata scaling
PHENIXphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
German Research Foundation (DFG)GermanyNI 694/10-1

Revision History  (Full details and data files)

  • Version 1.0: 2025-06-25
    Type: Initial release