7HTL | pdb_00007htl

PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z50145861

PDB DOI: https://doi.org/10.2210/pdb7HTL/pdb
Deposition Group: G_1002328 (changed state) ExploreG_1002328

Classification: HYDROLASE
Organism(s): Arabidopsis thaliana
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2024-12-23 Released: 2025-08-13
Deposition Author(s): Kot, E., Ni, X., Tomlinson, C.W.E., Fearon, D., Aschenbrenner, J.C., Fairhead, M., Koekemoer, L., Marx, M.L., Wright, N.D., Mulholland, N.P., Montgomery, M.G., von Delft, F.
Funding Organization(s): Engineering and Physical Sciences Research Council

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.76 Å
R-Value Free:
0.283 (Depositor), 0.273 (DCC)
R-Value Work:
0.253 (Depositor), 0.241 (DCC)
R-Value Observed:
0.255 (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

PanDDA analysis group deposition

Kot, E., Ni, X., Tomlinson, C.W.E., Fearon, D., Aschenbrenner, J.C., Fairhead, M., Koekemoer, L., Marx, M.L., Wright, N.D., Mulholland, N.P., Montgomery, M.G., von Delft, F.

To be published.

Macromolecule Content

Total Structure Weight: 68.5 kDa
Atom Count: 4,744
Modeled Residue Count: 537
Deposited Residue Count: 590
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Oleoyl-acyl carrier protein thioesterase 1, chloroplastic	A, B	295	Arabidopsis thaliana	Mutation(s): 0 Gene Names: FATA, FATA1, At3g25110, MJL12.5 EC: 3.1.2.14
UniProt
Find proteins for Q42561 (Arabidopsis thaliana) Explore Q42561 Go to UniProtKB: Q42561
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q42561
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
W1P (Subject of Investigation/LOI) Query on W1P Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth A] 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 H [auth B] MOL2 format, chain I [auth B] mmCIF format, chain C [auth A] mmCIF format, chain D [auth A] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B]	C [auth A], D [auth A], H [auth B], I [auth B]	5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one C₁₀ H₁₀ N₂ O QELUYTUMUWHWMC-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Focus chain H [auth B] Focus chain I [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth A] Focus chain H [auth B] Focus chain I [auth B]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain J [auth B] SDF format, chain K [auth B] SDF format, chain L [auth B] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain J [auth B] MOL2 format, chain K [auth B] MOL2 format, chain L [auth B] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain J [auth B] mmCIF format, chain K [auth B] mmCIF format, chain L [auth B]	E [auth A] F [auth A] G [auth A] J [auth B] K [auth B] E [auth A], F [auth A], G [auth A], J [auth B], K [auth B], L [auth B]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain J [auth B] Focus chain K [auth B] Focus chain L [auth B] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain J [auth B] Focus chain K [auth B] Focus chain L [auth B]