9H6M | pdb_00009h6m

Flavin-dependent tryptophan 7-halogenase RebH in complex with 6-bromo-L-tryptophan

PDB DOI: https://doi.org/10.2210/pdb9H6M/pdb

Classification: FLAVOPROTEIN
Organism(s): Lentzea aerocolonigenes
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: 2.65 Å
R-Value Free:
0.212 (Depositor), 0.208 (DCC)
R-Value Work:
0.171 (Depositor), 0.169 (DCC)
R-Value Observed:
0.173 (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

DOI: https://doi.org/10.1002/adsc.202500503

Macromolecule Content

Total Structure Weight: 126.22 kDa
Atom Count: 8,956
Modeled Residue Count: 1,056
Deposited Residue Count: 1,100
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tryptophan 7-halogenase RebH	A, B	550	Lentzea aerocolonigenes	Mutation(s): 0 Gene Names: rebH, rbmJ EC: 1.14.19.9
UniProt
Find proteins for Q8KHZ8 (Lentzea aerocolonigenes) Explore Q8KHZ8 Go to UniProtKB: Q8KHZ8
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q8KHZ8
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 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 F [auth A] SDF format, chain J [auth B] MOL2 format, chain F [auth A] MOL2 format, chain J [auth B] mmCIF format, chain F [auth A] mmCIF format, chain J [auth B]	F [auth A], J [auth B]	6-BROMO-TRYPTOPHAN C₁₁ H₁₁ Br N₂ O₂ OAORYCZPERQARS-VIFPVBQESA-N		Interactions Focus chain F [auth A] Focus chain J [auth B] Interactions & Density Focus chain F [auth A] Focus chain J [auth B]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain G [auth B] SDF format, chain H [auth B] SDF format, chain I [auth B] MOL2 format, chain C [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B] mmCIF format, chain C [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A] mmCIF format, chain G [auth B] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B]	C [auth A] D [auth A] E [auth A] G [auth B] H [auth B] C [auth A], D [auth A], E [auth A], G [auth B], H [auth B], I [auth B]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain C [auth A] Focus chain D [auth A] Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B] Focus chain I [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth A] Focus chain E [auth A] Focus chain G [auth B] Focus chain H [auth B] Focus chain I [auth B]