2EST

Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase

PDB DOI: https://doi.org/10.2210/pdb2EST/pdb

Classification: HYDROLASE/HYDROLASE INHIBITOR
Organism(s): Sus scrofa
Mutation(s): No

Deposited: 1986-03-24 Released: 1986-05-07
Deposition Author(s): Sieker, L.C., Hughes, D.L.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.50 Å
R-Value Observed: 0.210

wwPDB Validation 3D Report Full Report

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

Literature

Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase.

Hughes, D.L., Sieker, L.C., Bieth, J., Dimicoli, J.L.

(1982) J Mol Biol 162: 645-658

PubMed: 6926029 Search on PubMed
DOI: https://doi.org/10.1016/0022-2836(82)90393-x
Primary Citation of Related Structures:
2EST

Macromolecule Content

Total Structure Weight: 26.48 kDa
Atom Count: 1,899
Modelled Residue Count: 240
Deposited Residue Count: 240
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
ELASTASE	A [auth E]	240	Sus scrofa	Mutation(s): 0 EC: 3.4.21.36
UniProt
Find proteins for P00772 (Sus scrofa) Explore P00772 Go to UniProtKB: P00772
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00772
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
2Z5 Query on 2Z5 Download Ideal Coordinates CCD File SDF format, chain B [auth E] MOL2 format, chain B [auth E]	B [auth E]	6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide C₁₈ H₂₃ F₆ N₄ O₃ HGUBHDYUXLPGND-GWCFXTLKSA-O		Interactions Focus chain B [auth E]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain C [auth E] MOL2 format, chain C [auth E]	C [auth E]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain C [auth E]

Biologically Interesting Molecules (External Reference) 1 Unique

Entity ID: 2
ID	Chains	Name	Type/Class	2D Diagram	3D Interactions
PRD_000418 (2Z5) Query on PRD_000418	B [auth E]	Trifluoroacetyl dipeptide anilide inhibitor, TFA LYS ALA ANI	Peptide-like / Inhibitor		Interactions Focus chain B [auth E]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.50 Å
R-Value Observed: 0.210
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 52.53	α = 90
b = 57.47	β = 90
c = 75.26	γ = 90

Software Package:

Software Name	Purpose
PROLSQ	refinement

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 1986-05-07

Deposition Author(s):

Sieker, L.C.

Hughes, D.L.

Revision History (Full details and data files)

Version 1.0: 1986-05-07
Type: Initial release
Version 1.1: 2008-03-03
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Atomic model, Database references, Derived calculations, Non-polymer description, Structure summary, Version format compliance
Version 1.3: 2012-12-12
Changes: Other
Version 1.4: 2024-02-14
Changes: Data collection, Database references, Derived calculations, Other

Prepare Data

Validate Data

Deposit Data

Help and Resources

2EST

Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase

Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase.

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

Expand

Entity ID: 2

Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)