4KYK

Crystal structure of mouse glyoxalase I complexed with indomethacin

PDB DOI: https://doi.org/10.2210/pdb4KYK/pdb

Classification: LYASE/LYASE INHIBITOR
Organism(s): Mus musculus
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2013-05-29 Released: 2013-08-07
Deposition Author(s): Zhai, J., Yuan, M., Zhang, L., Chen, Y., Zhang, H., Chen, S., Zhao, Y.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.257
R-Value Work: 0.199
R-Value Observed: 0.202

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Zopolrestat as a human glyoxalase I inhibitor and its structural basis.

Zhai, J., Zhang, H., Zhang, L., Zhao, Y., Chen, S., Chen, Y., Peng, X., Li, Q., Yuan, M., Hu, X.

(2013) ChemMedChem 8: 1462-1464

PubMed: 23857942 Search on PubMed
DOI: https://doi.org/10.1002/cmdc.201300243
Primary Citation of Related Structures:
4KYH, 4KYK

Organizational Affiliation

Centre for Cellular & Structural Biology, School of Pharmaceutical Sciences, Sun Yat-sen University, 132 East Circle, University City, Guangzhou 510006, P.R. China.

Macromolecule Content

Total Structure Weight: 42.16 kDa
Atom Count: 2,967
Modelled Residue Count: 356
Deposited Residue Count: 368
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Lactoylglutathione lyase	A, B	184	Mus musculus	Mutation(s): 0 Gene Names: Glo1 EC: 4.4.1.5
UniProt
Find proteins for Q9CPU0 (Mus musculus) Explore Q9CPU0 Go to UniProtKB: Q9CPU0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9CPU0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
IMN Query on IMN Download Ideal Coordinates CCD File SDF format, chain E [auth B] MOL2 format, chain E [auth B]	E [auth B]	INDOMETHACIN C₁₉ H₁₆ Cl N O₄ CGIGDMFJXJATDK-UHFFFAOYSA-N		Interactions Focus chain E [auth B] Interactions & Density Focus chain E [auth B]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth A] MOL2 format, chain C [auth A] MOL2 format, chain D [auth A]	C [auth A], D [auth A]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Interactions & Density Focus chain C [auth A] Focus chain D [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
IMN	BindingDB: 4KYK	Ki: min: 1.81e+4, max: 2.44e+4 (nM) from 3 assay(s)
	PDBBind: 4KYK	Ki: 1.80e+4 (nM) from 1 assay(s)
	Binding MOAD: 4KYK	Ki: 1.80e+4 (nM) from 1 assay(s)