Download MendeleyBoron mimetics: 1,2-dihydro-1,2-azaborines bind inside a nonpolar cavity of T4 lysozyme.
Liu, L., Marwitz, A.J., Matthews, B.W., Liu, S.Y.(2009) Angew Chem Int Ed Engl 48: 6817-6819
3HH6
New azaborine compounds bind to the T4 lysozyme L99A cavity -ethylbenzene as control
- PDB DOI: https://doi.org/10.2210/pdb3HH6/pdb
- Classification: HYDROLASE
- Organism(s): Tequatrovirus T4
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2009-05-14 Released: 2009-10-13
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.25 Å
- R-Value Free: 0.182 (Depositor), 0.180 (DCC)
- R-Value Work: 0.162 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.163 (Depositor)
Starting Model: experimental
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This is version 1.5 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Lysozyme | 164 | Tequatrovirus T4 | Mutation(s): 3 Gene Names: E EC: 3.2.1.17 |  | |
UniProt | |||||
Find proteins for P00720 (Enterobacteria phage T4) Explore P00720 Go to UniProtKB: P00720 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00720 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HED Query on HED | B [auth A], C [auth A] | 2-HYDROXYETHYL DISULFIDE C4 H10 O2 S2 KYNFOMQIXZUKRK-UHFFFAOYSA-N |  | ||
| PYJ Query on PYJ | E [auth A] | PHENYLETHANE C8 H10 YNQLUTRBYVCPMQ-UHFFFAOYSA-N |  | ||
| PO4 Query on PO4 | D [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.25 Å
- R-Value Free: 0.182 (Depositor), 0.180 (DCC)
- R-Value Work: 0.162 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.163 (Depositor)
Space Group: P 32 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 59.799 | α = 90 |
| b = 59.799 | β = 90 |
| c = 95.568 | γ = 120 |
| Software Name | Purpose |
|---|---|
| Blu-Ice | data collection |
| AMoRE | phasing |
| REFMAC | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2009-10-13 Deposition Author(s): Liu, L., Matthews, B.W.
Revision History (Full details and data files)
- Version 1.0: 2009-10-13
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2013-12-25
Changes: Non-polymer description - Version 1.3: 2017-11-01
Changes: Refinement description - Version 1.4: 2021-10-13
Changes: Database references, Derived calculations - Version 1.5: 2023-09-06
Changes: Data collection, Refinement description
