Myeloperoxidase
OrganismNot specified
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 167–271 Chain C； UniProt 279–744 | Fragment：UNP RESIDUES 167-271 Fragment：UNP RESIDUES 279-744 Non-standard monomer：Yes (specific site not provided by mmCIF) | ;alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 CL CHLORIDE ION × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 UEB (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one × 1 BMA beta-D-mannopyranose × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18% PEG 3350, 100 MM NACL, PROTEIN BUFFER CONTAINED 50 MM AMMOIUM SULPHATE, 20 MM AMMONIUM ACETATE PH 5.5 AND 2 MM CACL | Resolution 2.11 Å R-free 0.256 |
| 2 | Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count | Chain B； UniProt 167–271 Chain D； UniProt 279–744 | Fragment：UNP RESIDUES 167-271 Fragment：UNP RESIDUES 279-744 Non-standard monomer：Yes (specific site not provided by mmCIF) | ;alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 CL CHLORIDE ION × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 UEB (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one × 1 BMA beta-D-mannopyranose × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18% PEG 3350, 100 MM NACL, PROTEIN BUFFER CONTAINED 50 MM AMMOIUM SULPHATE, 20 MM AMMONIUM ACETATE PH 5.5 AND 2 MM CACL | Resolution 2.11 Å R-free 0.256 |
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 7NI1 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1CXP CRYOGENIC CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C Deposited 1999-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 SO4 SULFATE ION × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 ACT ACETATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；POLYETHYLENE GLYCOL 8000, AMMONIUM SULFATE, SODIUM ACETATE, CALCIUM CHLORIDE, pH 5.50, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.239 |
| 1CXP CRYOGENIC CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C Deposited 1999-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 ACT ACETATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；POLYETHYLENE GLYCOL 8000, AMMONIUM SULFATE, SODIUM ACETATE, CALCIUM CHLORIDE, pH 5.50, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.239 |
| 1CXP CRYOGENIC CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C Deposited 1999-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 ACT ACETATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；POLYETHYLENE GLYCOL 8000, AMMONIUM SULFATE, SODIUM ACETATE, CALCIUM CHLORIDE, pH 5.50, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.239 |
| 1D2V CRYSTAL STRUCTURE OF BROMIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 8 SO4 SULFATE ION × 3 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 ACT ACETATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium bromide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.75 Å R-free 0.296 |
| 1D2V CRYSTAL STRUCTURE OF BROMIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 4 SO4 SULFATE ION × 1 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ACT ACETATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium bromide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.75 Å R-free 0.296 |
| 1D2V CRYSTAL STRUCTURE OF BROMIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 4 SO4 SULFATE ION × 2 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ACT ACETATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium bromide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.75 Å R-free 0.296 |
| 1D5L CRYSTAL STRUCTURE OF CYANIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-10-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 SO4 SULFATE ION × 3 CYN CYANIDE ION × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 ACT ACETATE ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium chloride,
sodium cyanide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.215 |
| 1D5L CRYSTAL STRUCTURE OF CYANIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-10-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 CYN CYANIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 ACT ACETATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium chloride,
sodium cyanide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.215 |
| 1D5L CRYSTAL STRUCTURE OF CYANIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5 Deposited 1999-10-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 CYN CYANIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 ACT ACETATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium chloride,
sodium cyanide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.215 |
| 1D7W CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C COMPLEXED WITH CYANIDE AND BROMIDE AT PH 4.0 Deposited 1999-10-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 8 SO4 SULFATE ION × 5 CYN CYANIDE ION × 2 ACT ACETATE ION × 12 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium cyanide, sodium bromide, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.270 |
| 1D7W CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C COMPLEXED WITH CYANIDE AND BROMIDE AT PH 4.0 Deposited 1999-10-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain D
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 4 SO4 SULFATE ION × 2 CYN CYANIDE ION × 1 ACT ACETATE ION × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium cyanide, sodium bromide, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.270 |
| 1D7W CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C COMPLEXED WITH CYANIDE AND BROMIDE AT PH 4.0 Deposited 1999-10-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：LIGHT CHAIN
Chain C
279–744（466 aa）
Fragment：HEAVY CHAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BR BROMIDE ION × 4 SO4 SULFATE ION × 3 CYN CYANIDE ION × 1 ACT ACETATE ION × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；289 K；polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate,
sodium cyanide, sodium bromide, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
|
Resolution 1.90 Å R-free 0.270 |
| 1DNU STRUCTURAL ANALYSES OF HUMAN MYELOPEROXIDASE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain B
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain C
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
Chain D
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 4 SO4 SULFATE ION × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 ACY ACETIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Crystal is grown from sodium acetate, ammonium sulfate calcium chloride, and Peg MW 8000. It was subsequently
equilibrated with a substitute mother liquor which contained sodium thiocyanate., pH 5.5, Vapor Diffusion, Hanging Drop
with Macro Seeding, temperature 22K
|
Resolution 1.85 Å R-free 0.210 |
| 1DNU STRUCTURAL ANALYSES OF HUMAN MYELOPEROXIDASE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain D
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 2 SO4 SULFATE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ACY ACETIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Crystal is grown from sodium acetate, ammonium sulfate calcium chloride, and Peg MW 8000. It was subsequently
equilibrated with a substitute mother liquor which contained sodium thiocyanate., pH 5.5, Vapor Diffusion, Hanging Drop
with Macro Seeding, temperature 22K
|
Resolution 1.85 Å R-free 0.210 |
| 1DNU STRUCTURAL ANALYSES OF HUMAN MYELOPEROXIDASE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain C
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 2 SO4 SULFATE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ACY ACETIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Crystal is grown from sodium acetate, ammonium sulfate calcium chloride, and Peg MW 8000. It was subsequently
equilibrated with a substitute mother liquor which contained sodium thiocyanate., pH 5.5, Vapor Diffusion, Hanging Drop
with Macro Seeding, temperature 22K
|
Resolution 1.85 Å R-free 0.210 |
| 1DNW HUMAN MYELOPEROXIDASE-CYANIDE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain B
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain C
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
Chain D
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 4 SO4 SULFATE ION × 3 CYN CYANIDE ION × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 ACY ACETIC ACID × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Co-crystal grown from sodium cyanide, sodium acetate, ammonium, sulfate, calcium chloride, and PEG MW 8000. It was
subsequently equilibrated with a substitute mother liquor containing sodium thiocyanate, pH 5.5, Vapor Diffusion,
Hanging Drop with Macro Seeding, temperature 22K
|
Resolution 1.90 Å R-free 0.224 |
| 1DNW HUMAN MYELOPEROXIDASE-CYANIDE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain C
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 2 SO4 SULFATE ION × 2 CYN CYANIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ACY ACETIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Co-crystal grown from sodium cyanide, sodium acetate, ammonium, sulfate, calcium chloride, and PEG MW 8000. It was
subsequently equilibrated with a substitute mother liquor containing sodium thiocyanate, pH 5.5, Vapor Diffusion,
Hanging Drop with Macro Seeding, temperature 22K
|
Resolution 1.90 Å R-free 0.224 |
| 1DNW HUMAN MYELOPEROXIDASE-CYANIDE-THIOCYANATE COMPLEX Deposited 1999-12-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Fragment：MYELOPEROXIDASE LIGHT CHAIN CONTAINING RESIDUES 1 TO 104
Chain D
279–744（466 aa）
Fragment：MYELOPEROXIDASE HEAVY CHAIN CONTAINING RESIDUES 113 TO 578
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SCN THIOCYANATE ION × 2 SO4 SULFATE ION × 1 CYN CYANIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ACY ACETIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
Vapor Diffusion, Hanging Drop with Macro Seeding；pH 5.5；295 K；Co-crystal grown from sodium cyanide, sodium acetate, ammonium, sulfate, calcium chloride, and PEG MW 8000. It was
subsequently equilibrated with a substitute mother liquor containing sodium thiocyanate, pH 5.5, Vapor Diffusion,
Hanging Drop with Macro Seeding, temperature 22K
|
Resolution 1.90 Å R-free 0.224 |
| 1MHL CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C CRYSTALLIZED IN SPACE GROUP P2(1) AT PH 5.5 AND 20 DEG C Deposited 1995-06-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
165–272（108 aa）
Chain B
165–272（108 aa）
Chain C
279–744（466 aa）
Chain D
279–744（466 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.25 Å |
| 1MHL CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C CRYSTALLIZED IN SPACE GROUP P2(1) AT PH 5.5 AND 20 DEG C Deposited 1995-06-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
165–272（108 aa）
Chain D
279–744（466 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.25 Å |
| 1MHL CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE ISOFORM C CRYSTALLIZED IN SPACE GROUP P2(1) AT PH 5.5 AND 20 DEG C Deposited 1995-06-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
165–272（108 aa）
Chain C
279–744（466 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.25 Å |
| 1MYP X-RAY CRYSTAL STRUCTURE OF CANINE MYELOPEROXIDASE AT 3 ANGSTROMS RESOLUTION Deposited 1992-04-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
165–272（108 aa）
Chain B
165–272（108 aa）
Chain C
279–744（466 aa）
Chain D
279–744（466 aa）
|
Not recorded | CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 3.00 Å |
| 3F9P Crystal structure of myeloperoxidase from human leukocytes Deposited 2008-11-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
165–278（114 aa）
Fragment：Light chain: UNP residues 165-278
Chain C
279–745（467 aa）
Fragment：Heavy chain: UNP residues 279-745
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ACT ACETATE ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.93 Å R-free 0.257 |
| 3F9P Crystal structure of myeloperoxidase from human leukocytes Deposited 2008-11-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
165–278（114 aa）
Fragment：Light chain: UNP residues 165-278
Chain D
279–745（467 aa）
Fragment：Heavy chain: UNP residues 279-745
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ACT ACETATE ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.93 Å R-free 0.257 |
| 3ZS0 Human Myeloperoxidase inactivated by TX2 Deposited 2011-06-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
70–177（108 aa）
Chain B
70–177（108 aa）
Chain C
184–650（467 aa）
Chain D
184–650（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 3 ZS0 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 CL CHLORIDE ION × 2 ACT ACETATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；pH 5.5
|
Resolution 2.30 Å R-free 0.207 |
| 3ZS1 Human Myeloperoxidase inactivated by TX5 Deposited 2011-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
70–183（114 aa）
Chain D
184–650（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PVW 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE × 1 SO4 SULFATE ION × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；16-17% PEG3350, 100 MM NACL, pH 5.5
|
Resolution 2.60 Å R-free 0.244 |
| 3ZS1 Human Myeloperoxidase inactivated by TX5 Deposited 2011-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–183（114 aa）
Chain C
184–650（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PVW 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE × 1 SO4 SULFATE ION × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；16-17% PEG3350, 100 MM NACL, pH 5.5
|
Resolution 2.60 Å R-free 0.244 |
| 4C1M Myeloperoxidase in complex with the revesible inhibitor HX1 Deposited 2013-08-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
165–272（108 aa）
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NIH 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.278 |
| 4C1M Myeloperoxidase in complex with the revesible inhibitor HX1 Deposited 2013-08-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
165–272（108 aa）
Chain C
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NIH 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.278 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–270（104 aa）
Chain B
167–270（104 aa）
Chain C
279–744（466 aa）
Chain D
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain J
167–270（104 aa）
Chain L
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain M
167–270（104 aa）
Chain O
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain N
167–270（104 aa）
Chain P
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain E
167–270（104 aa）
Chain F
167–270（104 aa）
Chain G
279–744（466 aa）
Chain H
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain I
167–270（104 aa）
Chain J
167–270（104 aa）
Chain K
279–744（466 aa）
Chain L
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain M
167–270（104 aa）
Chain N
167–270（104 aa）
Chain O
279–744（466 aa）
Chain P
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–270（104 aa）
Chain C
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–270（104 aa）
Chain D
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
167–270（104 aa）
Chain G
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–270（104 aa）
Chain H
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4DL1 Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog Deposited 2012-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain I
167–270（104 aa）
Chain K
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；298 K；27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K
|
Resolution 2.00 Å R-free 0.246 |
| 4EJX Structure of ceruloplasmin-myeloperoxidase complex Deposited 2012-04-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
165–278（114 aa）
Fragment：UNP residues 165-278
Chain D
279–745（467 aa）
Fragment：UNP residues 279-745
|
Not recorded | CU COPPER (II) ION × 7 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；280 K；40% MPD, 0.2 M potassium fluoride, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 280K
|
Resolution 4.69 Å R-free 0.401 |
| 5FIW CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE AT 1.7 ANGSTROMS RESOLUTION Deposited 2015-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Fragment：UNP RESIDUES 167-271
Chain C
279–744（466 aa）
Fragment：UNP RESIDUES 279-744
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BMA beta-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；15% PEG 3350, 100 MM NACL, pH 6
|
Resolution 1.70 Å R-free 0.193 |
| 5FIW CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE AT 1.7 ANGSTROMS RESOLUTION Deposited 2015-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–271（105 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–744（466 aa）
Fragment：UNP RESIDUES 279-744
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BMA beta-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；15% PEG 3350, 100 MM NACL, pH 6
|
Resolution 1.70 Å R-free 0.193 |
| 5MFA Crystal structure of human promyeloperoxidase (proMPO) Deposited 2016-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
49–745（697 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 5 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295.15 K；10% w/v PEG20000, 20% PEG MME 550, 0.1 mM Tris-Bicine, pH 8.5, 0.05 mM CaCl2
|
Resolution 1.20 Å R-free 0.143 |
| 5QJ2 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
278–744（467 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 7 FUC alpha-L-fucopyranose × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 JXS 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.82 Å R-free 0.272 |
| 5QJ2 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
278–744（467 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 FUC alpha-L-fucopyranose × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 JXS 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.82 Å R-free 0.272 |
| 5QJ2 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–271（105 aa）
Chain G
278–744（467 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 FUC alpha-L-fucopyranose × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 JXS 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.82 Å R-free 0.272 |
| 5QJ2 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
167–271（105 aa）
Chain I
278–744（467 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 5 FUC alpha-L-fucopyranose × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.82 Å R-free 0.272 |
| 5QJ3 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
278–744（467 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 JXP 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.76 Å R-free 0.228 |
| 5QJ3 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE Deposited 2018-09-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
278–744（467 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.76 Å R-free 0.228 |
| 5UZU Immune evasion by a Staphylococcal Peroxidase Inhibitor that blocks myeloperoxidase Deposited 2017-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
72–649（578 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% w/v PEG-3350
0.2M ammonium citrate, pH 7.0
|
Resolution 2.40 Å R-free 0.241 |
| 5WDJ CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE Deposited 2017-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
167–271（105 aa）
Fragment：UNP residues 167-271
Chain B
184–649（466 aa）
Fragment：UNP residues 183-649
Chain D
167–271（105 aa）
Fragment：UNP residues 167-271
Chain E
184–649（466 aa）
Fragment：UNP residues 183-649
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | AEY 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine × 2 CL CHLORIDE ION × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CA CALCIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 5 FUC alpha-L-fucopyranose × 2 MAN alpha-D-mannopyranose × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.40 Å R-free 0.248 |
| 6AZP A Structurally Dynamic N-terminal Region Drives Function of the Staphylococcal Peroxidase Inhibitor (SPIN) Deposited 2017-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
72–648（577 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BMA beta-D-mannopyranose × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% w/v PEG3350, 0.2 M ammonium citrate, pH 7.0
|
Resolution 2.29 Å R-free 0.229 |
| 6BMT Crystal Structure of a Recombinant form of Human Myeloperoxidase Bound to an Inhibitor from Staphylococcus delphini Deposited 2017-11-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–745（745 aa）
|
Not recorded | CA CALCIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.1 M acetate, pH 4.5-4.6, 25% w/v PEG3350
|
Resolution 2.40 Å R-free 0.218 |
| 6WXZ CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEC HEME C × 1 UEY 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 MAN alpha-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.23 Å R-free 0.242 |
| 6WXZ CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEC HEME C × 1 UEY 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 MAN alpha-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.23 Å R-free 0.242 |
| 6WY0 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 UFA 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.80 Å R-free 0.216 |
| 6WY0 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 3 UFA 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.80 Å R-free 0.216 |
| 6WY0 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–271（105 aa）
Chain G
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 UFA 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.80 Å R-free 0.216 |
| 6WY0 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
167–271（105 aa）
Chain I
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 UFA 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.80 Å R-free 0.216 |
| 6WY5 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 CL CHLORIDE ION × 2 CA CALCIUM ION × 1 UF7 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.90 Å R-free 0.245 |
| 6WY5 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1 UF7 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.90 Å R-free 0.245 |
| 6WY7 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 UFD 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.09 Å R-free 0.185 |
| 6WY7 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2020-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 HEC HEME C × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 UFD 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.09 Å R-free 0.185 |
| 6WYD CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid Deposited 2020-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
279–745（467 aa）
|
Not recorded | CL CHLORIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 5 FUC alpha-L-fucopyranose × 1 HEC HEME C × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 7GD 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.55 Å R-free 0.254 |
| 6WYD CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid Deposited 2020-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
279–745（467 aa）
|
Not recorded | CL CHLORIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 5 FUC alpha-L-fucopyranose × 1 HEC HEME C × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 7GD 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.55 Å R-free 0.254 |
| 6WYD CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid Deposited 2020-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–271（105 aa）
Chain G
279–745（467 aa）
|
Not recorded | CL CHLORIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 FUC alpha-L-fucopyranose × 1 HEC HEME C × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 7GD 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.55 Å R-free 0.254 |
| 6WYD CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid Deposited 2020-05-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
167–271（105 aa）
Chain I
279–745（467 aa）
|
Not recorded | CL CHLORIDE ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 5 FUC alpha-L-fucopyranose × 1 HEC HEME C × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 7GD 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.55 Å R-free 0.254 |
| 7LAE CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 Deposited 2021-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 FUC alpha-L-fucopyranose × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 CA CALCIUM ION × 1 XRV 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.97 Å R-free 0.267 |
| 7LAE CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 Deposited 2021-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 FUC alpha-L-fucopyranose × 1 BMA beta-D-mannopyranose × 1 MAN alpha-D-mannopyranose × 2 CA CALCIUM ION × 1 XRV 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.97 Å R-free 0.267 |
| 7LAG CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XSD 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.85 Å R-free 0.235 |
| 7LAG CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XSD 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.85 Å R-free 0.235 |
| 7LAG CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–271（105 aa）
Chain G
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XSD 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.85 Å R-free 0.235 |
| 7LAG CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
167–271（105 aa）
Chain I
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 XSD 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.85 Å R-free 0.235 |
| 7LAL CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MAN alpha-D-mannopyranose × 2 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.75 Å R-free 0.270 |
| 7LAL CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MAN alpha-D-mannopyranose × 2 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 XSG 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.75 Å R-free 0.270 |
| 7LAN CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Chain B
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XS1 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.28 Å R-free 0.239 |
| 7LAN CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain D
167–271（105 aa）
Chain E
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XS1 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.28 Å R-free 0.239 |
| 7LAN CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain F
167–271（105 aa）
Chain G
184–649（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CA CALCIUM ION × 1 XS1 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.28 Å R-free 0.239 |
| 7LAN CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine Deposited 2021-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain H
167–271（105 aa）
Chain I
184–649（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 1 XS1 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；0.1M Hepes pH 7.5, 150mM NaCl, 20-25%(V/V)PEG3350.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen
|
Resolution 2.28 Å R-free 0.239 |
| 7NI3 CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 Deposited 2021-02-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
167–271（105 aa）
Fragment：UNP RESIDUES 167-271
Chain C
279–744（466 aa）
Fragment：UNP RESIDUES 279-744
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 3 UE8 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BMA beta-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18% PEG 3350, 100 MM NACL, PROTEIN IN 50 MM AMMONIUM ACETATE, 2 MM CACL, 20 MM SODIUM ACETATE PH 5.5
|
Resolution 2.10 Å R-free 0.224 |
| 7NI3 CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 Deposited 2021-02-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
167–271（105 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–744（466 aa）
Fragment：UNP RESIDUES 279-744
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 2 UE8 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one × 1 CA CALCIUM ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BMA beta-D-mannopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；18% PEG 3350, 100 MM NACL, PROTEIN IN 50 MM AMMONIUM ACETATE, 2 MM CACL, 20 MM SODIUM ACETATE PH 5.5
|
Resolution 2.10 Å R-free 0.224 |
| 7OIH Glycosylation in the crystal structure of neutrophil myeloperoxidase Deposited 2021-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
166–744（579 aa）
Chain B
166–744（579 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 10 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 SCN THIOCYANATE ION × 3 8PR Paroxetine × 1 PO4 PHOSPHATE ION × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.2 M Potassium thiocyanate
0.1 M Sodium cacodylate
8% w/v PGA L/M
|
Resolution 2.60 Å R-free 0.220 |
| 7OIH Glycosylation in the crystal structure of neutrophil myeloperoxidase Deposited 2021-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
166–744（579 aa）
Chain D
166–744（579 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 8 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 SCN THIOCYANATE ION × 3 8PR Paroxetine × 1 PO4 PHOSPHATE ION × 5 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.2 M Potassium thiocyanate
0.1 M Sodium cacodylate
8% w/v PGA L/M
|
Resolution 2.60 Å R-free 0.220 |
| 7OIH Glycosylation in the crystal structure of neutrophil myeloperoxidase Deposited 2021-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
166–744（579 aa）
Chain F
166–744（579 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 9 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 SCN THIOCYANATE ION × 2 8PR Paroxetine × 1 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.2 M Potassium thiocyanate
0.1 M Sodium cacodylate
8% w/v PGA L/M
|
Resolution 2.60 Å R-free 0.220 |
| 7OIH Glycosylation in the crystal structure of neutrophil myeloperoxidase Deposited 2021-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
166–744（579 aa）
Chain H
166–744（579 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 9 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 SCN THIOCYANATE ION × 2 8PR Paroxetine × 1 PO4 PHOSPHATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.2 M Potassium thiocyanate
0.1 M Sodium cacodylate
8% w/v PGA L/M
|
Resolution 2.60 Å R-free 0.220 |
| 7QZR Structure of native leukocyte myeloperoxidase in complex with the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-01-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
165–278（114 aa）
Chain B
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 4 HEC HEME C × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1 PO4 PHOSPHATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；298 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.18 Å R-free 0.244 |
| 7QZR Structure of native leukocyte myeloperoxidase in complex with the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-01-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
165–278（114 aa）
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HEC HEME C × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；298 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.18 Å R-free 0.244 |
| 7Z53 Structure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain B
279–744（466 aa）
Chain C
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEC HEME C × 2 CA CALCIUM ION × 2 EDO 1,2-ETHANEDIOL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.28 Å R-free 0.229 |
| 7Z53 Structure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain G
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain H
279–744（466 aa）
Chain I
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain J
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEC HEME C × 2 CA CALCIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.28 Å R-free 0.229 |
| 7Z53 Structure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain M
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain N
279–744（466 aa）
Chain O
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain P
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEC HEME C × 2 CA CALCIUM ION × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 OXL OXALATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.28 Å R-free 0.229 |
| 7Z53 Structure of native leukocyte myeloperoxidase in complex with a truncated version (SPIN truncated) of the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus Deposited 2022-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain S
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain T
279–744（466 aa）
Chain U
166–271（106 aa）
Fragment：UNP RESIDUES 167-271
Chain V
279–744（466 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 2 HEC HEME C × 2 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane
|
Resolution 2.28 Å R-free 0.229 |
| 9GEN Recombinant Myeloperoxidase bound to nucleosome core particle Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: 11-meric |
Chain L
167–743（577 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.76 Å |
| 9GEP Native monomeric Myeloperoxidase bound to nucleosome core particle Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 10 PDB declaration: 12-meric |
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.89 Å |
| 9GEQ Native dimeric Myeloperoxidase bound to nucleosome core particle; composite map Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 12 PDB declaration: 14-meric |
Chain K
165–272（108 aa）
Chain L
279–744（466 aa）
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
|
Not recorded | CL CHLORIDE ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.12 Å |
| 9GER Native dimeric Myeloperoxidase bound to nucleosome core particle, intermediate state; composite map Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 12 PDB declaration: 14-meric |
Chain K
165–272（108 aa）
Chain L
279–744（466 aa）
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
|
Not recorded | CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.58 Å |
| 9IHD Nucleosome core particle bound by one molecule of DTT-reduced native monomeric myeloperoxidase Deposited 2025-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 10 PDB declaration: 12-meric |
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.97 Å |
| 9IHE Nucleosome core particle bound by two molecules of DTT-reduced native monomeric myeloperoxidase Deposited 2025-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 12 PDB declaration: 14-meric |
Chain K
165–272（108 aa）
Chain L
279–744（466 aa）
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.95 Å |
| 9IHF Nucleosome core particle bound by one monomer and one dimer of of DTT-reduced native myeloperoxidase Deposited 2025-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 14 PDB declaration: 16-meric |
Chain K
165–272（108 aa）
Chain L
279–744（466 aa）
Chain M
165–272（108 aa）
Chain N
279–744（466 aa）
Chain O
165–272（108 aa）
Chain P
279–744（466 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 7 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.16 Å |
| 9QE3 Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and selenocyanate at pH 5.5 Deposited 2025-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain B
279–745（467 aa）
Chain C
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SEK SELENOCYANATE ION × 32 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295.15 K；0.1 M Na Acet 5.5 pH (Buffer)
6 %(w/v) PEG 8K (Precipitant)
10 %(w/v) PEG 1K (Precipitant)
0.4 M KSeCN (Salt)
|
Resolution 2.06 Å R-free 0.234 |
| 9QEX Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and thiocyanate at pH 7.5 Deposited 2025-03-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain B
279–745（467 aa）
Chain C
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 CA CALCIUM ION × 2 SCN THIOCYANATE ION × 15 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；0.1 M TRIS 7.5 pH (Buffer)
4 %(w/v) PEG 8K (Precipitant)
10 %(w/v) PEG 1K (Precipitant)
0.4 M KSCN (Salt)
|
Resolution 1.90 Å R-free 0.216 |
| 9QGA Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and bromide at pH 7.5 Deposited 2025-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
165–278（114 aa）
Chain B
279–745（467 aa）
Chain C
165–278（114 aa）
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | HEM PROTOPORPHYRIN IX CONTAINING FE × 2 BR BROMIDE ION × 46 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；295.15 K；0.1 M TRIS 7.5 pH
6 %(w/v) PEG 8K
8 %(w/v) PEG 1K
0.4 M NaI
|
Resolution 2.21 Å R-free 0.252 |
| 9QJ3 Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and iodide at pH 5.5 Deposited 2025-03-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain B
279–745（467 aa）
Chain C
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | IOD IODIDE ION × 89 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295.15 K；0.1 M Na Acet 5.5 pH
6 %(w/v) PEG 8K
10 %(w/v) PEG 1K
0.4 M NaI
|
Resolution 2.63 Å R-free 0.249 |
| 9QJO Structure of native leukocyte myeloperoxidase in complex with the Staphylococcal Peroxidase Inhibitor SPIN and bromide at pH 5.5 Deposited 2025-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
165–278（114 aa）
Chain B
279–745（467 aa）
Chain C
165–278（114 aa）
Chain D
279–745（467 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 BR BROMIDE ION × 56 CA CALCIUM ION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295.15 K；10 %(w/v) PEG 1K
8 %(w/v) PEG 8K
0.4 M NaBr
0.1 M Na Acet 5.5 pH
|
Resolution 2.18 Å R-free 0.232 |
| 9SDS Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and chloride at pH 5.5 Deposited 2025-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain C
279–745（467 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IOD IODIDE ION × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295.15 K；0.1 M Na Acet 5.5 pH (Buffer)
10 %w/v PEG 1K (Precipitant)
7 %w/v PEG 8K (Precipitant)
0.4 M NaI (Salt)
|
Resolution 2.49 Å R-free 0.234 |
| 9SDS Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and chloride at pH 5.5 Deposited 2025-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
165–278（114 aa）
Fragment：UNP RESIDUES 167-271
Chain D
279–745（467 aa）
|
Not recorded | HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IOD IODIDE ION × 1 CA CALCIUM ION × 1 CL CHLORIDE ION × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295.15 K；0.1 M Na Acet 5.5 pH (Buffer)
10 %w/v PEG 1K (Precipitant)
7 %w/v PEG 8K (Precipitant)
0.4 M NaI (Salt)
|
Resolution 2.49 Å R-free 0.234 |
48 other PDB entries and 107 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | PERM_HUMAN |
| Isoform | — |
| PDB entities | 1, 2 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–105； UniProt 167–271 Author chain B； PDBConstruct 1–105； UniProt 167–271 Author chain C； PDBConstruct 1–466； UniProt 279–744 Author chain D； PDBConstruct 1–466； UniProt 279–744 |
