Download MendeleyIsopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys
Rabe, P., Clifton, I., Schofield, C.J.To be published.
7P3L
Isopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys
- PDB DOI: https://doi.org/10.2210/pdb7P3L/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Aspergillus nidulans FGSC A4
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2021-07-08 Released: 2022-07-20
- Funding Organization(s): Wellcome Trust, Medical Research Council (MRC, United Kingdom), Royal Society
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.32 ?
- R-Value Free: 0.173
- R-Value Work: 0.151
- R-Value Observed: 0.152
Starting Model: experimental
View more details
This is version 2.1 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 |
| Isopenicillin N synthase | 331 | Aspergillus nidulans FGSC A4 | Mutation(s): 0 Gene Names: ipnA, ips, AN2622 EC: 1.21.3.1 |  | |
UniProt | |||||
Find proteins for P05326 (Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139)) Explore P05326 Go to UniProtKB: P05326 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P05326 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 6 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| UN1 (Subject of Investigation/LOI) Query on UN1 | H [auth A] | 2-AMINOHEXANEDIOIC ACID C6 H11 N O4 OYIFNHCXNCRBQI-BYPYZUCNSA-N |  | ||
| KCY (Subject of Investigation/LOI) Query on KCY | J [auth A] | D-homocysteine C4 H9 N O2 S FFFHZYDWPBMWHY-GSVOUGTGSA-N |  | ||
| CYS (Subject of Investigation/LOI) Query on CYS | I [auth A] | CYSTEINE C3 H7 N O2 S XUJNEKJLAYXESH-REOHCLBHSA-N |  | ||
| SO4 Query on SO4 | C [auth A], D [auth A], E [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| GOL Query on GOL | F [auth A], G [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| FE Query on FE | B [auth A] | FE (III) ION Fe VTLYFUHAOXGGBS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.32 ?
- R-Value Free: 0.173
- R-Value Work: 0.151
- R-Value Observed: 0.152
- Space Group: P 21 21 21
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 46.98 | α = 90 |
| b = 71.42 | β = 90 |
| c = 101.08 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| xia2 | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2022-07-20 Deposition Author(s): Rabe, P., Clifton, I., Schofield, C.J.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Wellcome Trust | United Kingdom | 106244/Z/14/Z |
| Medical Research Council (MRC, United Kingdom) | United Kingdom | 106244/Z/14/Z |
| Wellcome Trust | United Kingdom | 210734/Z/18/Z |
| Royal Society | United Kingdom | RSWF/R2/182017 |
Revision History (Full details and data files)
- Version 1.0: 2022-07-20
Type: Initial release - Version 2.0: 2023-11-15
Changes: Atomic model, Data collection - Version 2.1: 2024-01-31
Changes: Refinement description
