Download MendeleyPyrimidinone Inhibitors of a Thrombolytic Protease
Nagafuji, P., Jin, L., Rynkiewicz, M., Quinn, J., Bibbins, F., Meyers, H., Babine, R.E., Strickler, J.E., Abdel-Meguid, S.S.To be published.
1ZTJ
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
- PDB DOI: https://doi.org/10.2210/pdb1ZTJ/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Komagataella pastoris
- Mutation(s): Yes
- Deposited: 2005-05-27 Released: 2006-05-09
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.05 Å
- R-Value Free: 0.220
- R-Value Work: 0.200
This is version 1.4 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Coagulation factor XI | 238 | Homo sapiens | Mutation(s): 4 Gene Names: F11 EC: 3.4.21.27 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P03951 (Homo sapiens) Explore P03951 Go to UniProtKB: P03951 | |||||
PHAROS: P03951 GTEx: ENSG00000088926 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P03951 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 632 Query on 632 | E [auth A] | 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE C23 H28 N8 O3 S2 NSVPIISNZVMCCY-INIZCTEOSA-N |  | ||
| SO4 Query on SO4 | B [auth A], C [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| BCT Query on BCT | D [auth A] | BICARBONATE ION C H O3 BVKZGUZCCUSVTD-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.05 Å
- R-Value Free: 0.220
- R-Value Work: 0.200
- Space Group: I 2 3
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 120.674 | α = 90 |
| b = 120.674 | β = 90 |
| c = 120.674 | γ = 90 |
| Software Name | Purpose |
|---|---|
| CNX | refinement |
| HKL-2000 | data reduction |
| SCALEPACK | data scaling |
| CNX | phasing |
Entry History
Deposition Data
- Released Date: 2006-05-09 Deposition Author(s): Nagafuji, P., Jin, L., Rynkiewicz, M., Quinn, J., Bibbins, F., Meyers, H., Babine, R.E., Strickler, J.E., Abdel-Meguid, S.S.
Revision History (Full details and data files)
- Version 1.0: 2006-05-09
Type: Initial release - Version 1.1: 2008-04-30
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Version format compliance - Version 1.3: 2021-10-20
Changes: Database references, Derived calculations - Version 1.4: 2023-08-23
Changes: Data collection, Refinement description
