7ZD1

Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Hg2+ ions

PDB DOI: https://doi.org/10.2210/pdb7ZD1/pdb

Classification: HYDROLASE
Organism(s): Pseudomonas aeruginosa PAO1
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2022-03-29 Released: 2023-04-19
Deposition Author(s): Malecki, P.H., Gawel, M., Brzezinski, K.
Funding Organization(s): Polish National Science Centre

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.56 Å
R-Value Free: 0.179
R-Value Work: 0.123
R-Value Observed: 0.124

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

A closer look at molecular mechanisms underlying inhibition of S -adenosyl-L-homocysteine hydrolase by transition metal cations.

Gawel, M., Malecki, P.H., Sliwiak, J., Stepniewska, M., Imiolczyk, B., Czyrko-Horczak, J., Jakubczyk, D., Marczak, L., Plonska-Brzezinska, M.E., Brzezinski, K.

(2024) Chem Commun (Camb) 60: 11504-11507

PubMed: 39230573 Search on PubMed
DOI: https://doi.org/10.1039/d4cc03143a
Primary Citation of Related Structures:
7ZD0, 7ZD1, 7ZD2, 7ZD3, 7ZD4

PubMed Abstract:
We report biochemical and structural studies on inhibiting bacterial S -adenosyl-L-homocysteine hydrolase by transition metal cations. Our results revealed diverse molecular mechanisms of enzyme inactivation. Depending on the cation, the mechanism is based on arresting the enzyme in its closed, inactive conformation, disulfide bond formation within the active site or oxidation of the intermediate form of a cofactor.

Organizational Affiliation

Institute of Bioorganic Chemistry, Polish Academy of Sciences, Noskowskiego 12/14, 61-704 Poznan, Poland. [email protected].

Macromolecule Content

Total Structure Weight: 215.58 kDa
Atom Count: 16,750
Modelled Residue Count: 1,843
Deposited Residue Count: 1,888
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Adenosylhomocysteinase	A, B, C, D	472	Pseudomonas aeruginosa PAO1	Mutation(s): 0 Gene Names: ahcY, sahH, PA0432 EC: 3.3.1.1 (PDB Primary Data), 3.13.2.1 (UniProt)
UniProt
Find proteins for Q9I685 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9I685 Go to UniProtKB: Q9I685
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9I685
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 7 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAD (Subject of Investigation/LOI) Query on NAD Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain KA [auth D] SDF format, chain P [auth B] SDF format, chain Z [auth C] MOL2 format, chain E [auth A] MOL2 format, chain KA [auth D] MOL2 format, chain P [auth B] MOL2 format, chain Z [auth C] mmCIF format, chain E [auth A] mmCIF format, chain KA [auth D] mmCIF format, chain P [auth B] mmCIF format, chain Z [auth C]	E [auth A], KA [auth D], P [auth B], Z [auth C]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain KA [auth D] Focus chain P [auth B] Focus chain Z [auth C] Interactions & Density Focus chain E [auth A] Focus chain KA [auth D] Focus chain P [auth B] Focus chain Z [auth C]
ADN (Subject of Investigation/LOI) Query on ADN Download Ideal Coordinates CCD File SDF format, chain AA [auth C] SDF format, chain F [auth A] SDF format, chain LA [auth D] SDF format, chain Q [auth B] MOL2 format, chain AA [auth C] MOL2 format, chain F [auth A] MOL2 format, chain LA [auth D] MOL2 format, chain Q [auth B] mmCIF format, chain AA [auth C] mmCIF format, chain F [auth A] mmCIF format, chain LA [auth D] mmCIF format, chain Q [auth B]	AA [auth C], F [auth A], LA [auth D], Q [auth B]	ADENOSINE C₁₀ H₁₃ N₅ O₄ OIRDTQYFTABQOQ-KQYNXXCUSA-N		Interactions Focus chain AA [auth C] Focus chain F [auth A] Focus chain LA [auth D] Focus chain Q [auth B] Interactions & Density Focus chain AA [auth C] Focus chain F [auth A] Focus chain LA [auth D] Focus chain Q [auth B]
HG (Subject of Investigation/LOI) Query on HG Download Ideal Coordinates CCD File SDF format, chain FA [auth C] SDF format, chain GA [auth C] SDF format, chain HA [auth C] SDF format, chain IA [auth C] SDF format, chain JA [auth C] SDF format, chain K [auth A] SDF format, chain L [auth A] SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain O [auth A] SDF format, chain OA [auth D] SDF format, chain PA [auth D] SDF format, chain QA [auth D] SDF format, chain RA [auth D] SDF format, chain SA [auth D] SDF format, chain U [auth B] SDF format, chain V [auth B] SDF format, chain W [auth B] SDF format, chain X [auth B] SDF format, chain Y [auth B] MOL2 format, chain FA [auth C] MOL2 format, chain GA [auth C] MOL2 format, chain HA [auth C] MOL2 format, chain IA [auth C] MOL2 format, chain JA [auth C] MOL2 format, chain K [auth A] MOL2 format, chain L [auth A] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain O [auth A] MOL2 format, chain OA [auth D] MOL2 format, chain PA [auth D] MOL2 format, chain QA [auth D] MOL2 format, chain RA [auth D] MOL2 format, chain SA [auth D] MOL2 format, chain U [auth B] MOL2 format, chain V [auth B] MOL2 format, chain W [auth B] MOL2 format, chain X [auth B] MOL2 format, chain Y [auth B] mmCIF format, chain FA [auth C] mmCIF format, chain GA [auth C] mmCIF format, chain HA [auth C] mmCIF format, chain IA [auth C] mmCIF format, chain JA [auth C] mmCIF format, chain K [auth A] mmCIF format, chain L [auth A] mmCIF format, chain M [auth A] mmCIF format, chain N [auth A] mmCIF format, chain O [auth A] mmCIF format, chain OA [auth D] mmCIF format, chain PA [auth D] mmCIF format, chain QA [auth D] mmCIF format, chain RA [auth D] mmCIF format, chain SA [auth D] mmCIF format, chain U [auth B] mmCIF format, chain V [auth B] mmCIF format, chain W [auth B] mmCIF format, chain X [auth B] mmCIF format, chain Y [auth B]	FA [auth C] GA [auth C] HA [auth C] IA [auth C] JA [auth C] FA [auth C], GA [auth C], HA [auth C], IA [auth C], JA [auth C], K [auth A], L [auth A], M [auth A], N [auth A], O [auth A], OA [auth D], PA [auth D], QA [auth D], RA [auth D], SA [auth D], U [auth B], V [auth B], W [auth B], X [auth B], Y [auth B]	MERCURY (II) ION Hg BQPIGGFYSBELGY-UHFFFAOYSA-N		Interactions Focus chain FA [auth C] Focus chain GA [auth C] Focus chain HA [auth C] Focus chain IA [auth C] Focus chain JA [auth C] Focus chain K [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain OA [auth D] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain RA [auth D] Focus chain SA [auth D] Focus chain U [auth B] Focus chain V [auth B] Focus chain W [auth B] Focus chain X [auth B] Focus chain Y [auth B] Interactions & Density Focus chain FA [auth C] Focus chain GA [auth C] Focus chain HA [auth C] Focus chain IA [auth C] Focus chain JA [auth C] Focus chain K [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain OA [auth D] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain RA [auth D] Focus chain SA [auth D] Focus chain U [auth B] Focus chain V [auth B] Focus chain W [auth B] Focus chain X [auth B] Focus chain Y [auth B]
BU1 Query on BU1 Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain MA [auth D] MOL2 format, chain G [auth A] MOL2 format, chain MA [auth D] mmCIF format, chain G [auth A] mmCIF format, chain MA [auth D]	G [auth A], MA [auth D]	1,4-BUTANEDIOL C₄ H₁₀ O₂ WERYXYBDKMZEQL-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain MA [auth D] Interactions & Density Focus chain G [auth A] Focus chain MA [auth D]
PDO Query on PDO Download Ideal Coordinates CCD File SDF format, chain BA [auth C] SDF format, chain CA [auth C] SDF format, chain DA [auth C] SDF format, chain H [auth A] SDF format, chain I [auth A] SDF format, chain R [auth B] SDF format, chain S [auth B] MOL2 format, chain BA [auth C] MOL2 format, chain CA [auth C] MOL2 format, chain DA [auth C] MOL2 format, chain H [auth A] MOL2 format, chain I [auth A] MOL2 format, chain R [auth B] MOL2 format, chain S [auth B] mmCIF format, chain BA [auth C] mmCIF format, chain CA [auth C] mmCIF format, chain DA [auth C] mmCIF format, chain H [auth A] mmCIF format, chain I [auth A] mmCIF format, chain R [auth B] mmCIF format, chain S [auth B]	BA [auth C] CA [auth C] DA [auth C] H [auth A] I [auth A] BA [auth C], CA [auth C], DA [auth C], H [auth A], I [auth A], R [auth B], S [auth B]	1,3-PROPANDIOL C₃ H₈ O₂ YPFDHNVEDLHUCE-UHFFFAOYSA-N		Interactions Focus chain BA [auth C] Focus chain CA [auth C] Focus chain DA [auth C] Focus chain H [auth A] Focus chain I [auth A] Focus chain R [auth B] Focus chain S [auth B] Interactions & Density Focus chain BA [auth C] Focus chain CA [auth C] Focus chain DA [auth C] Focus chain H [auth A] Focus chain I [auth A] Focus chain R [auth B] Focus chain S [auth B]
K (Subject of Investigation/LOI) Query on K Download Ideal Coordinates CCD File SDF format, chain EA [auth C] SDF format, chain J [auth A] SDF format, chain NA [auth D] SDF format, chain T [auth B] MOL2 format, chain EA [auth C] MOL2 format, chain J [auth A] MOL2 format, chain NA [auth D] MOL2 format, chain T [auth B] mmCIF format, chain EA [auth C] mmCIF format, chain J [auth A] mmCIF format, chain NA [auth D] mmCIF format, chain T [auth B]	EA [auth C], J [auth A], NA [auth D], T [auth B]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain EA [auth C] Focus chain J [auth A] Focus chain NA [auth D] Focus chain T [auth B] Interactions & Density Focus chain EA [auth C] Focus chain J [auth A] Focus chain NA [auth D] Focus chain T [auth B]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain TA [auth D] MOL2 format, chain TA [auth D] mmCIF format, chain TA [auth D]	TA [auth D]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain TA [auth D] Interactions & Density Focus chain TA [auth D]