3Q77
Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
- PDB DOI: https://doi.org/10.2210/pdb3Q77/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Homo sapiens
- Mutation(s): No 
- Deposited: 2011-01-04 Released: 2011-05-11 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.203 
- R-Value Work: 0.159 
- R-Value Observed: 0.161 
This is version 2.1 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Neutrophil elastase | 218 | Homo sapiens | Mutation(s): 0  EC: 3.4.21.37 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P08246 (Homo sapiens) Explore P08246  Go to UniProtKB:  P08246 | |||||
PHAROS:  P08246 GTEx:  ENSG00000197561  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P08246 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Small Molecules
Ligands 2 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
2HY Query on 2HY | D [auth A] | 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate C22 H18 F3 N3 O4 XERLAFZWYABQAT-LJQANCHMSA-N | |||
NAG Query on NAG | C [auth A] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.203 
- R-Value Work: 0.159 
- R-Value Observed: 0.161 
- Space Group: P 63
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 73.732 | α = 90 |
b = 73.732 | β = 90 |
c = 70.658 | γ = 120 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
AMoRE | phasing |
REFMAC | refinement |
DENZO | data reduction |
SCALEPACK | data scaling |
MAR345dtb | data collection |
Entry History 
Deposition Data
- Released Date: 2011-05-11  Deposition Author(s): Hansen, G., Niefind, K.
Revision History (Full details and data files)
- Version 1.0: 2011-05-11
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2019-07-17
Changes: Data collection, Derived calculations, Refinement description - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Structure summary - Version 2.1: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description, Structure summary