4GR1 | pdb_00004gr1

Experimental Data Snapshot

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

(1990) J Biological Chem 265: 10443-10445

PubMed Abstract:
The retro-analogue of glutathione disulfide was bound to the GSSG binding site of crystalline glutathione reductase. The binding mode revealed why the analogue is a very poor substrate in enzyme catalysis. The observed binding mode difference between natural substrate and retro-analogue is explained.

Organizational Affiliation

Institut für Organische Chemie und Biochemie, Universit?t Freiburg, Federal Republic of Germany.

Macromolecule Content

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
GLUTATHIONE REDUCTASE	A	478	Homo sapiens	Mutation(s): 0 EC: 1.6.4.2 (PDB Primary Data), 1.8.1.7 (UniProt)
UniProt & NIH Common Fund Data Resources
Find proteins for P00390 (Homo sapiens) Explore P00390 Go to UniProtKB: P00390
PHAROS: P00390 GTEx: ENSG00000104687
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00390
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FAD Query on FAD Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	FLAVIN-ADENINE DINUCLEOTIDE C₂₇ H₃₃ N₉ O₁₅ P₂ VWWQXMAJTJZDQX-UYBVJOGSSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
RGS Query on RGS Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A] mmCIF format, chain D [auth A]	D [auth A]	4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE C₂₀ H₃₂ N₆ O₁₂ S₂ MRZMTLNHPCSZCE-NNYUYHANSA-N		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Space Group: B 1 1 2

Unit Cell:

Software Package:

Software Name	Purpose
TNT	refinement

Entry History

Deposition Author(s):

Schulz, G.E.

Version 1.0: 1991-10-15
Type: Initial release
Version 1.1: 2008-03-03
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Derived calculations, Version format compliance
Version 1.3: 2024-06-05
Changes: Data collection, Database references, Derived calculations, Other
Version 1.4: 2024-10-16
Changes: Structure summary