Download MendeleyDocking to a water-filled model binding site in Cytochrome c Peroxidase
Barelier, S., Boyce, S.E., Fish, I., Fischer, M., Goodin, D.B., Shoichet, B.K.To be published.
4JMB
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
- PDB DOI: https://doi.org/10.2210/pdb4JMB/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Saccharomyces cerevisiae RM11-1a
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2013-03-13 Released: 2013-05-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 Å
- R-Value Free: 0.176
- R-Value Work: 0.166
- R-Value Observed: 0.167
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 |
| Cytochrome c peroxidase | 289 | Saccharomyces cerevisiae RM11-1a | Mutation(s): 2 Gene Names: CCP1 CCP CPO YKR066C, SCRG_04081 EC: 1.11.1.5 |  | |
UniProt | |||||
Find proteins for B3LRE1 (Saccharomyces cerevisiae (strain RM11-1a)) Explore B3LRE1 Go to UniProtKB: B3LRE1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | B3LRE1 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM Query on HEM | B [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| 1LW Query on 1LW | C [auth A] | 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine C11 H12 N2 S PMWMMNQYOBSEDT-UHFFFAOYSA-N |  | ||
| MES Query on MES | D [auth A] | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID C6 H13 N O4 S SXGZJKUKBWWHRA-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 Å
- R-Value Free: 0.176
- R-Value Work: 0.166
- R-Value Observed: 0.167
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 106.82 | α = 90 |
| b = 74.8 | β = 90 |
| c = 50.97 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| ADSC | data collection |
| XDS | data reduction |
| XDS | data scaling |
Entry History
Deposition Data
- Released Date: 2013-05-01 Deposition Author(s): Barelier, S., Fischer, M.
Revision History (Full details and data files)
- Version 1.0: 2013-05-01
Type: Initial release - Version 1.1: 2024-02-28
Changes: Data collection, Database references, Derived calculations
