7TM6

Crystal structure of shikimate-3-phosphate and glyphosate bound 3-phosphoshikimate 1-carboxyvinyltransferase from Klebsiella pneumoniae

PDB DOI: https://doi.org/10.2210/pdb7TM6/pdb

Classification: TRANSFERASE
Organism(s): Klebsiella pneumoniae subsp. pneumoniae HS11286
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2022-01-19 Released: 2022-02-02
Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.26 Å
R-Value Free: 0.155
R-Value Work: 0.137
R-Value Observed: 0.138

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Crystal structure of shikimate-3-phosphate and glyphosate bound 3-phosphoshikimate 1-carboxyvinyltransferase from Klebsiella pneumoniae

Liu, L., Lovell, S., Battaile, K.P., Tillery, L., Shek, R., Craig, J.K., Barrett, L.K., Van Voorhis, W.C.

To be published.

Macromolecule Content

Total Structure Weight: 95.79 kDa
Atom Count: 7,926
Modelled Residue Count: 853
Deposited Residue Count: 870
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
3-phosphoshikimate 1-carboxyvinyltransferase	A, B	435	Klebsiella pneumoniae subsp. pneumoniae HS11286	Mutation(s): 0 Gene Names: aroA, KPHS_18160 EC: 2.5.1.19
UniProt
Find proteins for A0A0H3GV01 (Klebsiella pneumoniae subsp. pneumoniae (strain HS11286)) Explore A0A0H3GV01 Go to UniProtKB: A0A0H3GV01
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A0H3GV01
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
S3P (Subject of Investigation/LOI) Query on S3P Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth B] MOL2 format, chain C [auth A] MOL2 format, chain F [auth B] mmCIF format, chain C [auth A] mmCIF format, chain F [auth B]	C [auth A], F [auth B]	SHIKIMATE-3-PHOSPHATE C₇ H₁₁ O₈ P QYOJSKGCWNAKGW-PBXRRBTRSA-N		Interactions Focus chain C [auth A] Focus chain F [auth B] Interactions & Density Focus chain C [auth A] Focus chain F [auth B]
1PE Query on 1PE Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain H [auth B] SDF format, chain I [auth B] MOL2 format, chain E [auth A] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B] mmCIF format, chain E [auth A] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B]	E [auth A], H [auth B], I [auth B]	PENTAETHYLENE GLYCOL C₁₀ H₂₂ O₆ JLFNLZLINWHATN-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain H [auth B] Focus chain I [auth B] Interactions & Density Focus chain E [auth A] Focus chain H [auth B] Focus chain I [auth B]
GPJ (Subject of Investigation/LOI) Query on GPJ Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain G [auth B] MOL2 format, chain D [auth A] MOL2 format, chain G [auth B] mmCIF format, chain D [auth A] mmCIF format, chain G [auth B]	D [auth A], G [auth B]	GLYPHOSATE C₃ H₉ N O₅ P XDDAORKBJWWYJS-UHFFFAOYSA-O		Interactions Focus chain D [auth A] Focus chain G [auth B] Interactions & Density Focus chain D [auth A] Focus chain G [auth B]