9H6N | pdb_00009h6n

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

PDB DOI: https://doi.org/10.2210/pdb9H6N/pdb

Classification: FLAVOPROTEIN
Organism(s): Streptomyces albogriseolus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2024-10-24 Released: 2025-06-25
Deposition Author(s): Bork, S., Niemann, H.H.
Funding Organization(s): German Research Foundation (DFG)

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
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 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 367

DOI: https://doi.org/10.1002/adsc.70017

Macromolecule Content

Total Structure Weight: 122.54 kDa
Atom Count: 8,879
Modeled Residue Count: 1,056
Deposited Residue Count: 1,068
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tryptophan 6-halogenase	A, B	534	Streptomyces albogriseolus	Mutation(s): 0 Gene Names: thal, thdH EC: 1.14.19.59
UniProt
Find proteins for A1E280 (Streptomyces albogriseolus) Explore A1E280 Go to UniProtKB: A1E280
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A1E280
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BTR (Subject of Investigation/LOI) Query on BTR Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth A] SDF format, chain H [auth B] SDF format, chain K [auth B] SDF format, chain L [auth B] MOL2 format, chain C [auth A] MOL2 format, chain F [auth A] MOL2 format, chain H [auth B] MOL2 format, chain K [auth B] MOL2 format, chain L [auth B] mmCIF format, chain C [auth A] mmCIF format, chain F [auth A] mmCIF format, chain H [auth B] mmCIF format, chain K [auth B] mmCIF format, chain L [auth B]	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		Interactions Focus chain C [auth A] Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth B] Focus chain L [auth B] Interactions & Density Focus chain C [auth A] Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth B] Focus chain L [auth B]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain G [auth A] SDF format, chain I [auth B] SDF format, chain J [auth B] SDF format, chain M [auth B] MOL2 format, chain D [auth A] MOL2 format, chain G [auth A] MOL2 format, chain I [auth B] MOL2 format, chain J [auth B] MOL2 format, chain M [auth B] mmCIF format, chain D [auth A] mmCIF format, chain G [auth A] mmCIF format, chain I [auth B] mmCIF format, chain J [auth B] mmCIF format, chain M [auth B]	D [auth A], G [auth A], I [auth B], J [auth B], M [auth B]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain D [auth A] Focus chain G [auth A] Focus chain I [auth B] Focus chain J [auth B] Focus chain M [auth B] Interactions & Density Focus chain D [auth A] Focus chain G [auth A] Focus chain I [auth B] Focus chain J [auth B] Focus chain M [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A] mmCIF format, chain E [auth A]	E [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]