8V6P

Proteus vulgaris tryptophan indole-lyase complexed with 7-aza-L-tryptophan

PDB DOI: https://doi.org/10.2210/pdb8V6P/pdb

Classification: LYASE
Organism(s): Proteus vulgaris
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2023-12-02 Released: 2024-01-31
Deposition Author(s): Phillips, R.S.
Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.74 Å
R-Value Free: 0.228
R-Value Work: 0.185
R-Value Observed: 0.187

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

Proteus vulgaris tryptophan indole-lyase complexed with L-alanine

Phillips, R.S.

To be published.

Macromolecule Content

Total Structure Weight: 212.13 kDa
Atom Count: 17,340
Modelled Residue Count: 1,855
Deposited Residue Count: 1,868
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tryptophanase	A, B, C, D	467	Proteus vulgaris	Mutation(s): 0 Gene Names: tnaA EC: 4.1.99.1
UniProt
Find proteins for P28796 (Proteus vulgaris) Explore P28796 Go to UniProtKB: P28796
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P28796
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
A1ABZ (Subject of Investigation/LOI) Query on A1ABZ Download Ideal Coordinates CCD File SDF format, chain I [auth B] SDF format, chain K [auth D] MOL2 format, chain I [auth B] MOL2 format, chain K [auth D] mmCIF format, chain I [auth B] mmCIF format, chain K [auth D]	I [auth B], K [auth D]	(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid C₁₈ H₁₉ N₄ O₇ P DXWNFHNHJCXRNK-USDIAXPHSA-N		Interactions Focus chain I [auth B] Focus chain K [auth D] Interactions & Density Focus chain I [auth B] Focus chain K [auth D]
A1ACN (Subject of Investigation/LOI) Query on A1ACN Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain J [auth C] MOL2 format, chain G [auth A] MOL2 format, chain J [auth C] mmCIF format, chain G [auth A] mmCIF format, chain J [auth C]	G [auth A], J [auth C]	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine C₁₈ H₁₉ N₄ O₇ P FOBIZDVJDQACQK-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain J [auth C] Interactions & Density Focus chain G [auth A] Focus chain J [auth C]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain H [auth A] MOL2 format, chain H [auth A] mmCIF format, chain H [auth A]	H [auth A]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Interactions & Density Focus chain H [auth A]
K Query on K Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A]	E [auth A], F [auth A]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Interactions & Density Focus chain E [auth A] Focus chain F [auth A]