ISOPENICILLIN N SYNTHASE
Emericella nidulans
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 1–331 Chain B； UniProt 1–331 | Not recorded | MN MANGANESE (II) ION × 4 | X-RAY DIFFRACTION X-ray crystallization conditions：microseeding；pH 8.5；CRYSTALS FROM MICROSEEDING USING 24% PEG 8000, 5MM MNCL2, 100MM TRIS/HCL, PH 8.5, microseeding | Resolution 2.50 Å R-free 0.265 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 1IPS | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1BK0 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE COMPLEX) Deposited 1998-07-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 1.30 Å R-free 0.190 |
| 1BLZ ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE-NO COMPLEX) Deposited 1998-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 NO NITRIC OXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.5
|
Resolution 1.45 Å R-free 0.217 |
| 1HB1 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC ACOV FE COMPLEX) Deposited 2001-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE × 1 SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACOV, 50MG/ML IPNS), pH 7.50
|
Resolution 1.55 Å R-free 0.204 |
| 1HB2 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) Deposited 2001-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE × 1 SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACOV, 50MG/ML IPNS), pH 7.50
|
Resolution 1.30 Å R-free 0.199 |
| 1HB3 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) Deposited 2001-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE × 1 SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACOV, 50MG/ML IPNS), pH 7.50
|
Resolution 1.40 Å R-free 0.202 |
| 1HB4 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX) Deposited 2001-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE × 1 SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACOV, 50MG/ML IPNS), pH 7.50
|
Resolution 1.50 Å R-free 0.199 |
| 1OBN ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX Deposited 2003-01-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE × 1 FE2 FE (II) ION × 1 HOA HYDROXYAMINE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.50
|
Resolution 1.30 Å R-free 0.189 |
| 1OC1 ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE COMPLEX Deposited 2003-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE × 1 FE2 FE (II) ION × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；pH 8.50
|
Resolution 2.20 Å R-free 0.197 |
| 1ODM ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC AC-VINYLGLYCINE FE COMPLEX) Deposited 2003-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE × 1 SO4 SULFATE ION × 3 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACVG, 50MG/ML IPNS), pH 7.50
|
Resolution 1.15 Å R-free 0.152 |
| 1ODN ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN-EXPOSED PRODUCT FROM ANAEROBIC AC-VINYLGLYCINE FE COMPLEX) Deposited 2003-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID × 1 SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACVG, 50MG/ML IPNS), pH 7.50
|
Resolution 1.60 Å R-free 0.178 |
| 1QIQ ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC Fe COMPLEX) Deposited 1999-06-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
4–331（328 aa）
|
Not recorded | ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE × 1 FE FE (III) ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACMC, 50MG/ML IPNS), pH 8.50
|
Resolution 1.50 Å R-free 0.199 |
| 1QJE Isopenicillin N synthase from Aspergillus nidulans (IP1 - Fe complex) Deposited 1999-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 IP1 ISOPENICILLIN N × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACMC, 50MG/ML IPNS), pH 8.50
|
Resolution 1.35 Å R-free 0.187 |
| 1QJF ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX) Deposited 1999-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5) (5MM FERROUS SULPHATE, 70 MM ACMC, 50MG/ML IPNS), pH 8.50
|
Resolution 1.40 Å R-free 0.205 |
| 1UZW ISOPENICILLIN N SYNTHASE WITH L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE Deposited 2004-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 6.8 MM SUBSTRATE, 25MG/ML IPNS
|
Resolution 1.30 Å R-free 0.194 |
| 1W03 Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe Complex Deposited 2004-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE × 1 FE2 FE (II) ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 2.10 Å R-free 0.197 |
| 1W04 Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe-NO Complex Deposited 2004-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE × 1 FE2 FE (II) ION × 1 HOA HYDROXYAMINE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 1.28 Å R-free 0.175 |
| 1W05 Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe Complex Deposited 2004-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE × 1 FE2 FE (II) ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 2.46 Å R-free 0.214 |
| 1W06 Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-Fe NO Complex Deposited 2004-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE × 1 FE2 FE (II) ION × 1 HOA HYDROXYAMINE × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 1.65 Å R-free 0.204 |
| 1W3V Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester complex (anaerobic) Deposited 2004-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 1.40 Å R-free 0.175 |
| 1W3X Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester complex (Oxygen exposed 5 minutes 20 bar) Deposited 2004-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 1.46 Å R-free 0.183 |
| 2BJS Isopenicillin N synthase C-terminal truncation mutant Deposited 2005-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–325（325 aa）
|
Mutation：YES | FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 2 MEE METHANETHIOL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50
|
Resolution 1.30 Å R-free 0.164 |
| 2BU9 Isopenicillin N synthase complexed with L-aminoadipoyl-L-cysteinyl-L- hexafluorovaline Deposited 2005-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',3'-HEXAFLUOROVALINE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.30 Å R-free 0.168 |
| 2IVI Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- methyl-cyclopropylglycine Fe Complex) Deposited 2006-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–331（331 aa）
|
Not recorded | ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE × 1 SO4 SULFATE ION × 2 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACCPG, 50MG/ML IPNS), pH 8.50
|
Resolution 1.30 Å R-free 0.157 |
| 2IVJ Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- cyclopropylglycine Fe Complex) Deposited 2006-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE × 1 SO4 SULFATE ION × 2 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5), (5MM FERROUS SULPHATE, 70 MM ACCPG, 50MG/ML IPNS), pH 8.50
|
Resolution 1.46 Å R-free 0.167 |
| 2JB4 Isopenicillin N synthase with a 2-thiabicycloheptan-6-one product analogue Deposited 2006-12-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID × 1 FE FE (III) ION × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 6.8 MM SUBSTRATE, 25MG/ML IPNS
|
Resolution 1.30 Å R-free 0.176 |
| 2VAU Isopenicillin N synthase with substrate analogue ACOMP (unexposed) Deposited 2007-09-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 V20 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.80 Å R-free 0.190 |
| 2VBB Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure) Deposited 2007-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | VAZ N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine × 1 FE2 FE (II) ION × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.40 Å R-free 0.172 |
| 2VBD Isopenicillin N synthase with substrate analogue L,L,L-ACOMP (unexposed) Deposited 2007-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 V10 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 2.00 Å R-free 0.216 |
| 2VBP Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed) Deposited 2007-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 VB1 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.50 Å R-free 0.181 |
| 2VCM Isopenicillin N synthase with substrate analogue AsMCOV Deposited 2007-09-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 M11 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.65 Å R-free 0.203 |
| 2VE1 Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar) Deposited 2007-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE × 1 M11 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 2.20 Å R-free 0.246 |
| 2WO7 Isopenicillin N synthase with substrate analogue L,L,D-ACd2Ab (unexposed) Deposited 2009-07-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 2.50 Å R-free 0.257 |
| 2Y60 Isopenicillin N synthase with AC-D-methionine Deposited 2011-01-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | M8F N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine × 1 FE FE (III) ION × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.40 Å R-free 0.199 |
| 2Y6F Isopenicillin N synthase with AC-D-S-methyl-3R-methylcysteine Deposited 2011-01-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | M9F (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID × 1 FE FE (III) ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0 MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML PROTEIN.
|
Resolution 1.79 Å R-free 0.220 |
| 3ZKU Isopenicillin N synthase with substrate analogue AhCV Deposited 2013-01-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 HCV N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML SUBSTRATE, 25MG/ML IPNS
|
Resolution 1.40 Å R-free 0.183 |
| 3ZKY Isopenicillin N synthase with substrate analogue AhCmC Deposited 2013-01-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 WT4 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5)
|
Resolution 1.45 Å R-free 0.182 |
| 3ZOI ISOPENICILLIN N SYNTHASE WITH AC-O-METHYL-D-THREONINE Deposited 2013-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | M2W DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE × 1 FE FE (III) ION × 1 SO4 SULFATE ION × 4 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS
|
Resolution 1.82 Å R-free 0.202 |
| 4BB3 Isopenicillin N synthase with the dipeptide substrate analogue AhC Deposited 2012-09-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 KKA (2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5)
|
Resolution 1.40 Å R-free 0.188 |
| 6Y0O isopenicillin N synthase in complex with ACV and Fe under anaerobic environment using FT-SSX methods Deposited 2020-02-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M TRIS pH8.5
|
Resolution 2.20 Å R-free 0.247 |
| 6Y0P isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods Deposited 2020-02-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 IP1 ISOPENICILLIN N × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；298 K；1.7M Li2SO4, 0.1 M TRIS pH8.5
|
Resolution 1.98 Å R-free 0.220 |
| 6ZAE Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 FE2 FE (II) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.40 Å R-free 0.215 |
| 6ZAF Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1M TRIS pH8.5
|
Resolution 1.40 Å R-free 0.202 |
| 6ZAG Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.40 Å R-free 0.181 |
| 6ZAH Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 800ms. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1M TRIS pH 8.5
|
Resolution 1.43 Å R-free 0.202 |
| 6ZAI Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1M TRIS pH8.5
|
Resolution 1.55 Å R-free 0.186 |
| 6ZAJ Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.53 Å R-free 0.198 |
| 6ZAK Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 VVO oxovanadium(2+) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2So4, 0.1 M TRIS pH8.5
|
Resolution 1.54 Å R-free 0.226 |
| 6ZAL Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms without glycerol. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE2 FE (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M TRIS pH8.5
|
Resolution 1.83 Å R-free 0.209 |
| 6ZAM Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 1 FE FE (III) ION × 1 W6X 1,1,1-tris(fluoranyl)propan-2-one × 1 W6Z 1,1,1-tris(fluoranyl)propane-2,2-diol × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；1.7 M Li2SO4, 0.1 M TRIS pH 8.0
|
Resolution 1.55 Å R-free 0.180 |
| 6ZAN Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 SO4 SULFATE ION × 4 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 NO NITRIC OXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1M TRIS pH8.5
|
Resolution 1.35 Å R-free 0.188 |
| 6ZAO Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 3 FE FE (III) ION × 1 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M TRIS pH8.5
|
Resolution 1.66 Å R-free 0.217 |
| 6ZAP Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions. Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7M Li2SO4, 0.1M TRIS pH8.5
|
Resolution 1.36 Å R-free 0.193 |
| 6ZAQ Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure Deposited 2020-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE2 FE (II) ION × 1 SO4 SULFATE ION × 1 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.60 Å R-free 0.206 |
| 6ZW8 Isopenicillin N synthase in complex with Cd and ACV. Deposited 2020-07-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | CD CADMIUM ION × 1 SO4 SULFATE ION × 6 GOL GLYCEROL × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；1.7M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.22 Å R-free 0.176 |
| 7P3L Isopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys Deposited 2021-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 2 UN1 2-AMINOHEXANEDIOIC ACID × 1 CYS CYSTEINE × 1 KCY D-homocysteine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；1.8 M Li2SO4, 0.1 M TRIS pH 8.5
|
Resolution 1.32 Å R-free 0.173 |
| 7POY Spin labeled IPNS S55C variant in complex with Fe, ACV and NO Deposited 2021-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：Ser55Cys | FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 NO NITRIC OXIDE × 1 81T ~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.75 Å R-free 0.217 |
| 7PSW Spin labeled IPNS S55C variant in complex with Fe and ACV under anaerobic conditions Deposited 2021-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：Ser55Cys | FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.21 Å R-free 0.163 |
| 7ZOE IPNS H270E variant in complex with Fe and ACV under anaerobic conditions Deposited 2022-04-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270E | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.0
|
Resolution 1.50 Å R-free 0.187 |
| 8A4G IPNS H270E variant in complex with Cd and ACV Deposited 2022-06-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270E | GOL GLYCEROL × 1 CD CADMIUM ION × 1 SO4 SULFATE ION × 4 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
MICROBATCH；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.97 Å R-free 0.254 |
| 8ALI IPNS H270E variant in complex with Fe and ACV after 30 min O2 exposure Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270E | SO4 SULFATE ION × 4 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2So4, O.1 M Tris pH 8.3
|
Resolution 1.60 Å R-free 0.215 |
| 8ALJ IPNS H270E variant in complex with Fe and ACV after 3 hours O2 exposure Deposited 2022-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270E | SO4 SULFATE ION × 3 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH8.3
|
Resolution 1.68 Å R-free 0.230 |
| 8BB9 IPNS H270N variant in complex with Fe and ACV after O2 exposure Deposited 2022-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270N | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.68 Å R-free 0.216 |
| 8BBA IPNS H270N variant in complex with Fe and ACV under anaerobic conditions Deposited 2022-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270N | SO4 SULFATE ION × 3 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.50 Å R-free 0.207 |
| 8BBB IPNS H270A variant in complex with ACV exposed to O2 Deposited 2022-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270A | SO4 SULFATE ION × 3 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.57 Å R-free 0.205 |
| 8BBC IPNS H270A variant in complex with Fe and ACV under anaerobic conditions Deposited 2022-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270A | SO4 SULFATE ION × 6 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.71 Å R-free 0.227 |
| 8BBD IPNS H270Q variant in complex with ACV after O2 exposure Deposited 2022-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270Q | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.81 Å R-free 0.257 |
| 8BSV IPNS H270D variant in complex with Fe and ACV under anaerobic conditions Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270D | SO4 SULFATE ION × 5 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.53 Å R-free 0.255 |
| 8BSW IPNS H270Q variant in complex with Fe and ACV under anaerobic conditions Deposited 2022-11-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270Q | SO4 SULFATE ION × 5 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.58 Å R-free 0.229 |
| 8BSX IPNS H270D variant in complex with Fe and ACV after 10 min O2 exposure Deposited 2022-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270D | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.38 Å R-free 0.197 |
| 8BSY IPNS H270D variant in complex with Fe and ACV after 30s O2 exposure Deposited 2022-11-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：H270D | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.40 Å R-free 0.196 |
| 8P46 IPNS variant N252D in complex with Fe and IPN after O2 exposure Deposited 2023-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：N252D | FE FE (III) ION × 1 SO4 SULFATE ION × 4 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.77 Å R-free 0.228 |
| 8P47 IPNS variant N252A in complex with Fe and ACV under anaerobic conditions Deposited 2023-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：N252A | SO4 SULFATE ION × 3 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.56 Å R-free 0.209 |
| 8P48 IPNS variant N252D in complex with Fe and ACV under anaerobic conditions Deposited 2023-05-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：N252D | SO4 SULFATE ION × 3 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.63 Å R-free 0.204 |
| 8P7O Isopenicillin N synthase in complex with Fe and Aad-Cys-[(S)-1-amino-2-methylpropane-1-sulfonic acid] Deposited 2023-05-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 3 FE FE (III) ION × 1 X5L (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.70 Å R-free 0.227 |
| 8P7P Isopenicillin N synthase in complex with Fe and Aad-Val-[(R)-1-amino-2-methylpropane-1-sulfonic acid] Deposited 2023-05-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | X2R (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid × 1 SO4 SULFATE ION × 2 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.80 Å R-free 0.242 |
| 8PTV IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions Deposited 2023-07-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：N252Q | SO4 SULFATE ION × 8 FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.60 Å R-free 0.230 |
| 8PY5 Isopenicillin N synthase in complex with Fe and ACdV under anaerobic conditions Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.85 Å R-free 0.246 |
| 8PY6 Isopenicillin N synthase in complex with Fe and ACdV under anaerobic conditions Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.52 Å R-free 0.172 |
| 8PY7 Isopenicillin N synthase in complex with Fe, ACdV and O2 after 1s O2 exposure Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.49 Å R-free 0.180 |
| 8PY8 Isopenicillin N synthase in complex with Fe, ACdV and O2 after 2s O2 exposure Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | IO0 (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid × 1 SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE FE (III) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1,7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.46 Å R-free 0.191 |
| 8PY9 Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 3s O2 exposure Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE FE (III) ION × 1 IO0 (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M tris pH 8.5
|
Resolution 1.50 Å R-free 0.209 |
| 8PYA Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s O2 exposure Deposited 2023-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 OXY OXYGEN MOLECULE × 1 FE FE (III) ION × 1 IO0 (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；298 K；1.7 M Li2SO4, 0.1 M tris pH 8.5
|
Resolution 1.50 Å R-free 0.207 |
| 8RDB Isopenicillin N synthase N252E variant in complex with Fe and ACV under anaerobic conditions Deposited 2023-12-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Mutation：N252E | SO4 SULFATE ION × 4 FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7M Li2SO4, 0.1M Tris pH 8.3
|
Resolution 1.37 Å R-free 0.193 |
| 9HWF Isopenicillin N synthase N252E variant in complex with Fe and IPN after O2 exposure Deposited 2025-01-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–331（330 aa）
|
Mutation：N252E | FE FE (III) ION × 1 SO4 SULFATE ION × 3 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；298 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.40 Å R-free 0.203 |
| 9QPG Isopenicillin N synthase in complex with Fe and IPN Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 SO4 SULFATE ION × 3 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.79 Å R-free 0.231 |
| 9QPH Isopenicillin N synthase in complex with Fe and IPN using tr-SFX Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 SO4 SULFATE ION × 1 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.3；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.3
|
Resolution 1.70 Å R-free 0.217 |
| 9QPI Isopenicillin N synthase in complex with Fe and ACV Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | SO4 SULFATE ION × 2 FE FE (III) ION × 1 ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.45 Å R-free 0.176 |
| 9QPJ Isopenicillin N synthase in complex with Fe and IPN using tr-SSX Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–331（331 aa）
|
Not recorded | FE FE (III) ION × 1 SO4 SULFATE ION × 1 IP1 ISOPENICILLIN N × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
BATCH MODE；pH 8.5；293 K；1.7 M Li2SO4, 0.1 M Tris pH 8.5
|
Resolution 1.90 Å R-free 0.238 |
88 other PDB entries and 88 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | IPNS_EMENI |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–331； UniProt 1–331 Author chain B； PDBConstruct 1–331； UniProt 1–331 |
