4K2Y
Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-1,3-dihydro-2H-indol-2-one
- PDB DOI: https://doi.org/10.2210/pdb4K2Y/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Spodoptera frugiperda
- Mutation(s): No
- Deposited: 2013-04-09 Released: 2013-05-29
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.251
- R-Value Work: 0.178
- R-Value Observed: 0.182
This is version 1.3 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 |
| Chymase | 226 | Homo sapiens | Mutation(s): 0 Gene Names: CMA1, CYH, CYM EC: 3.4.21.39 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P23946 (Homo sapiens) Explore P23946 Go to UniProtKB: P23946 | |||||
PHAROS: P23946 GTEx: ENSG00000092009 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P23946 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAG Query on NAG | C [auth A] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |  | ||
| ES2 Query on ES2 | D [auth A] | 6-chloro-1,3-dihydro-2H-indol-2-one C8 H6 Cl N O CENVPIZOTHULGJ-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.251
- R-Value Work: 0.178
- R-Value Observed: 0.182
- Space Group: P 43
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 74.405 | α = 90 |
| b = 74.405 | β = 90 |
| c = 49.701 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| CNS | refinement |
| MAR345dtb | data collection |
| d*TREK | data reduction |
| d*TREK | data scaling |
| CNS | phasing |
Entry History
Deposition Data
- Released Date: 2013-05-29 Deposition Author(s): Collins, B.K., Padyana, A.K.
Revision History (Full details and data files)
- Version 1.0: 2013-05-29
Type: Initial release - Version 1.1: 2013-07-03
Changes: Database references - Version 1.2: 2019-07-17
Changes: Advisory, Data collection, Derived calculations, Refinement description - Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Database references, Derived calculations, Structure summary
