Download MendeleyHuman Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
Smirnov, A., Manakova, E., Paketuryte, V.To be published.
6RMX
Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
- PDB DOI: https://doi.org/10.2210/pdb6RMX/pdb
- Classification: LYASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2019-05-07 Released: 2020-06-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.213
- R-Value Work: 0.170
- R-Value Observed: 0.174
Starting Model: experimental
View more details
This is version 1.1 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 |
| Carbonic anhydrase 2 | 257 | Homo sapiens | Mutation(s): 1 Gene Names: CA2 EC: 4.2.1.1 (PDB Primary Data), 4.2.1.69 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00918 (Homo sapiens) Explore P00918 Go to UniProtKB: P00918 | |||||
PHAROS: P00918 GTEx: ENSG00000104267 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00918 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 5DU (Subject of Investigation/LOI) Query on 5DU | D [auth A] | 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide C17 H17 F3 N2 O3 S2 HYCVHVOZJGSFTR-NSHDSACASA-N |  | ||
| BEZ Query on BEZ | F [auth A] | BENZOIC ACID C7 H6 O2 WPYMKLBDIGXBTP-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | E [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| NA Query on NA | C [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.213
- R-Value Work: 0.170
- R-Value Observed: 0.174
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 42.26 | α = 90 |
| b = 41.05 | β = 104.14 |
| c = 71.77 | γ = 90 |
| Software Name | Purpose |
|---|---|
| SCALA | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| MOLREP | phasing |
| Coot | model building |
Entry History
Deposition Data
- Released Date: 2020-06-03 Deposition Author(s): Smirnov, A., Paketuryte, V., Manakova, E., Grazulis, S.
Revision History (Full details and data files)
- Version 1.0: 2020-06-03
Type: Initial release - Version 1.1: 2024-01-24
Changes: Advisory, Data collection, Database references, Derived calculations, Refinement description
