UniProt P05326
Isopenicillin N synthase (P05326)
Isopenicillin N synthase (UniProt P05326), EC 1.21.3.1: 101 experimental structures and 1 predicted model on GenesisL1, 13 ligands bound, 4 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P05326
- Protein
- Isopenicillin N synthase
- EC
- 1.21.3.1
- Experimental structures
- 101
- Predicted models
- 1
- Ligands
- 13
- Pockets
- 4 · 4 records with a druggable one
Structures
102 records of P05326 in the MolNFT archive: 101 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1BK0 | Isopenicillin N synthase from aspergillus nidulans (acv-fe complex) | x-ray diffraction | A | — | — |
| 1BK0 | Isopenicillin N synthase from aspergillus nidulans (acv-fe complex) | x-ray diffraction | A | — | — |
| 1BLZ | Isopenicillin N synthase from aspergillus nidulans (acv-fe-no complex) | x-ray diffraction | A | — | — |
| 1BLZ | Isopenicillin N synthase from aspergillus nidulans (acv-fe- no complex) | x-ray diffraction | A | — | — |
| 1HB1 | Isopenicillin N synthase from aspergillus nidulans (anaerobic acov fe complex) | x-ray diffraction | A | — | — |
| 1HB1 | Isopenicillin N synthase from aspergillus nidulans (anaerobic acov fe complex) | x-ray diffraction | A | — | — |
| 1HB2 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1HB2 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1HB3 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1HB3 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1HB4 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1HB4 | Isopenicillin N synthase from aspergillus nidulans (oxygen exposed product from anaerobic acov fe… | x-ray diffraction | A | — | — |
| 1IPS | Isopenicillin N synthase from aspergillus nidulans (manganese complex) | x-ray diffraction | A, B | — | — |
| 1IPS | Isopenicillin N synthase from aspergillus nidulans (manganese complex) | x-ray diffraction | A, B | — | — |
| 1OBN | ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX | x-ray diffraction | A | — | — |
| 1OBN | Isopenicillin N synthase aminoadipoyl-cysteinyl-aminobutyrate-fe-no complex | x-ray diffraction | A | — | — |
| 1OC1 | ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE COMPLEX | x-ray diffraction | A | — | — |
| 1OC1 | Isopenicillin N synthase aminoadipoyl-cysteinyl-aminobutyrate-fe complex | x-ray diffraction | A | — | — |
| 1ODM | Isopenicillin N synthase from aspergillus nidulans (anaerobic ac-vinylglycine fe complex) | x-ray diffraction | A | — | — |
| 1ODM | Isopenicillin N synthase from aspergillus nidulans (anaerobic ac- vinylglycine fe complex) | x-ray diffraction | A | — | — |
| 1ODN | Isopenicillin N synthase from aspergillus nidulans (oxygen-exposed product from anaerobic… | x-ray diffraction | A | — | — |
| 1ODN | Isopenicillin N synthase from aspergillus nidulans (oxygen-exposed product from anaerobic… | x-ray diffraction | A | — | — |
| 1QIQ | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC Fe COMPLEX) | x-ray diffraction | A | — | — |
| 1QIQ | Isopenicillin N synthase from aspergillus nidulans (acmc fe complex) | x-ray diffraction | A | — | — |
| 1QJE | Isopenicillin N synthase from Aspergillus nidulans (IP1 - Fe complex) | x-ray diffraction | A | — | — |
| 1QJE | Isopenicillin N synthase from aspergillus nidulans (IP1 - fe complex) | x-ray diffraction | A | — | — |
| 1QJF | ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX) | x-ray diffraction | A | — | — |
| 1QJF | Isopenicillin N synthase from aspergillus nidulans (monocyclic sulfoxide - fe complex) | x-ray diffraction | A | — | — |
| 1UZW | Isopenicillin N synthase with L-D-(a-aminoadipoyl)-L-cysteinyl-D-isodehydrovaline | x-ray diffraction | A | — | — |
| 1UZW | Isopenicillin N synthase with L-D-(a-aminoadipoyl)-L-cysteinyl-D-isodehydrovaline | x-ray diffraction | A | — | — |
| 1W03 | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe Complex | x-ray diffraction | A | — | — |
| 1W03 | Isopenicillin N synthase aminoadipoyl-cysteinyl-glycine-fe complex | x-ray diffraction | A | — | — |
| 1W04 | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe-NO Complex | x-ray diffraction | A | — | — |
| 1W04 | Isopenicillin N synthase aminoadipoyl-cysteinyl-glycine-fe-no complex | x-ray diffraction | A | — | — |
| 1W05 | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe Complex | x-ray diffraction | A | — | — |
| 1W05 | Isopenicillin N synthase aminoadipoyl-cysteinyl-alanine-fe complex | x-ray diffraction | A | — | — |
| 1W06 | Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe NO Complex | x-ray diffraction | A | — | — |
| 1W06 | Isopenicillin N synthase aminoadipoyl-cysteinyl-alanine-fe no complex | x-ray diffraction | A | — | — |
| 1W3V | Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester… | x-ray diffraction | A | — | — |
| 1W3V | Isopenicillin N synthase D-(L-a-aminoadipoyl)-(3R)-methyl-L- cysteine D-a-hydroxyisovaleryl ester… | x-ray diffraction | A | — | — |
| 1W3X | Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester… | x-ray diffraction | A | — | — |
| 1W3X | Isopenicillin N synthase D-(L-a-aminoadipoyl)-(3R)-methyl-L- cysteine D-a-hydroxyisovaleryl ester… | x-ray diffraction | A | — | — |
| 2BJS | Isopenicillin N synthase C-terminal truncation mutant | x-ray diffraction | A | — | — |
| 2BJS | Isopenicillin N synthase C-terminal truncation mutant | x-ray diffraction | A | — | — |
| 2BU9 | Isopenicillin N synthase complexed with L-aminoadipoyl-L-cysteinyl-L- hexafluorovaline | x-ray diffraction | A | — | — |
| 2BU9 | Isopenicillin N synthase complexed with L-aminoadipoyl-L- cysteinyl-L-hexafluorovaline | x-ray diffraction | A | — | — |
| 2IVI | Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- methyl-cyclopropylglycine Fe… | x-ray diffraction | B | — | — |
| 2IVI | Isopenicillin N synthase from aspergillus nidulans (anaerobic ac-methyl-cyclopropylglycine fe… | x-ray diffraction | B | — | — |
| 2IVJ | Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- cyclopropylglycine Fe Complex) | x-ray diffraction | A | — | — |
| 2IVJ | Isopenicillin N synthase from aspergillus nidulans (anaerobic ac-cyclopropylglycine fe complex) | x-ray diffraction | A | — | — |
| 2JB4 | Isopenicillin N synthase with a 2-thiabicycloheptan-6-one product analogue | x-ray diffraction | A | — | — |
| 2JB4 | Isopenicillin N synthase with a 2-thiabicycloheptan-6-one product analogue | x-ray diffraction | A | — | — |
| 2VAU | Isopenicillin N synthase with substrate analogue ACOMP (unexposed) | x-ray diffraction | A | — | — |
| 2VAU | Isopenicillin N synthase with substrate analogue acomp ( unexposed) | x-ray diffraction | A | — | — |
| 2VBB | Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure) | x-ray diffraction | A | — | — |
| 2VBB | Isopenicillin N synthase with substrate analogue acomp ( 35MINUTES oxygen exposure) | x-ray diffraction | A | — | — |
| 2VBD | Isopenicillin N synthase with substrate analogue L,L,L-ACOMP (unexposed) | x-ray diffraction | A | — | — |
| 2VBD | Isopenicillin N synthase with substrate analogue L,L,L- acomp (unexposed) | x-ray diffraction | A | — | — |
| 2VBP | Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed) | x-ray diffraction | A | — | — |
| 2VBP | Isopenicillin N synthase with substrate analogue L,L,L-acab (unexposed) | x-ray diffraction | A | — | — |
42 records more on the page itself.
Ligands
- SO4 · Sulfate ion · in 23 records
- ACV · L-D-(A-aminoadipoyl)-L-cysteinyl-D-valine · in 16 records
- FE · Fe (III) ion · in 12 records
- FE2 · Fe (II) ion · in 9 records
- IP1 · Isopenicillin N · in 6 records
- OXY · Oxygen molecule · in 4 records
- NO · Nitric oxide · in 2 records
- 81T · ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide · in 1 record
- CD · Cadmium ion · in 1 record
- UN1 · 2-aminohexanedioic acid · in 1 record
- VVO · oxovanadium(2+) · in 1 record
- W6X · 1,1,1-tris(fluoranyl)propan-2-one · in 1 record
- W6Z · 1,1,1-tris(fluoranyl)propane-2,2-diol · in 1 record
Experiment against prediction
- 1ODN chain A against the predicted model P05326: TM-score 1.00, RMSD 0.45 Å
- 1ODN chain A against the predicted model P05326: TM-score 1.00, RMSD 0.45 Å
- 2BJS chain A against the predicted model P05326: TM-score 1.00, RMSD 0.45 Å
- 2BJS chain A against the predicted model P05326: TM-score 1.00, RMSD 0.45 Å
- 3ZKU chain A against the predicted model P05326: TM-score 0.99, RMSD 0.48 Å
- 3ZKU chain A against the predicted model P05326: TM-score 0.99, RMSD 0.48 Å
- 1QJF chain A against the predicted model P05326: TM-score 0.99, RMSD 0.70 Å
- 1QJF chain A against the predicted model P05326: TM-score 0.99, RMSD 0.70 Å
- 6ZAM chain A against the predicted model P05326: TM-score 0.99, RMSD 0.71 Å
- 1HB1 chain A against the predicted model P05326: TM-score 0.99, RMSD 0.71 Å
Elsewhere
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