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4dl1

Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog

Method: X-RAY DIFFRACTION Dmax: 204.5 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Myeloperoxidase light chain

OrganismNot specified

UniProt P05164

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 × 4 其他Polymer 2 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 167–270 Chain B； UniProt 167–270 Chain C； UniProt 279–744 Chain D； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 ; × 2 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
10 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain J； UniProt 167–270 Chain L； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
11 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain M； UniProt 167–270 Chain O； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
12 Other combination Homooligomer Protein × 2 其他Polymer 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain N； UniProt 167–270 Chain P； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 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
2 Other combination Homooligomer Protein × 4 其他Polymer 2 PDB declaration: tetrameric（4） Consistent with protein copy count Chain E； UniProt 167–270 Chain F； UniProt 167–270 Chain G； UniProt 279–744 Chain H； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 ; × 2 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
3 Other combination Homooligomer Protein × 4 其他Polymer 2 PDB declaration: tetrameric（4） Consistent with protein copy count Chain I； UniProt 167–270 Chain J； UniProt 167–270 Chain K； UniProt 279–744 Chain L； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 ; × 2 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
4 Other combination Homooligomer Protein × 4 其他Polymer 3 PDB declaration: tetrameric（4） Consistent with protein copy count Chain M； UniProt 167–270 Chain N； UniProt 167–270 Chain O； UniProt 279–744 Chain P； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 ; × 2 ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 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
5 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 167–270 Chain C； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
6 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 167–270 Chain D； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
7 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain E； UniProt 167–270 Chain G； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
8 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain F； UniProt 167–270 Chain H； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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
9 Other combination Homooligomer Protein × 2 其他Polymer 1 PDB declaration: dimeric（2） Consistent with protein copy count Chain I； UniProt 167–270 Chain K； UniProt 279–744 Non-standard monomer：Yes (specific site not provided by mmCIF) ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]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 × 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

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 4DL1 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 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 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 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 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 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 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 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 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
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 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） 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 construct 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
7NI1 CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9 Deposited 2021-02-11 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） 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 × 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
7NI1 CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9 Deposited 2021-02-11 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 167–271（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 × 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
7NI3 CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 Deposited 2021-02-11 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） 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 construct 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 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 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 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 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 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 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 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 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 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 97 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 1–104； UniProt 167–270 Author chain B； PDBConstruct 1–104； UniProt 167–270 Author chain E； PDBConstruct 1–104； UniProt 167–270 Author chain F； PDBConstruct 1–104； UniProt 167–270 Author chain I； PDBConstruct 1–104； UniProt 167–270 Author chain J； PDBConstruct 1–104； UniProt 167–270 Author chain M； PDBConstruct 1–104； UniProt 167–270 Author chain N； PDBConstruct 1–104； UniProt 167–270 Author chain C； PDBConstruct 1–466； UniProt 279–744 Author chain D； PDBConstruct 1–466； UniProt 279–744 Author chain G； PDBConstruct 1–466； UniProt 279–744 Author chain H； PDBConstruct 1–466； UniProt 279–744 Author chain K； PDBConstruct 1–466； UniProt 279–744 Author chain L； PDBConstruct 1–466； UniProt 279–744 Author chain O； PDBConstruct 1–466； UniProt 279–744 Author chain P； PDBConstruct 1–466； UniProt 279–744

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 4dl1

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4dl1
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4dl1
Deposition date deposition_date2012-02-05
Structure title titleCrystal Structure of human Myeloperoxidase with covalent thioxanthine analog
Keywords keywordsoxidoreductase, Heme-dependent peroxidase; OXIDOREDUCTASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier61.72 Å
Radius of gyration Rg (electron density) rg_electron61.42 Å
Forward intensity I(0) i08346360000.00
Molecular weight molecular_weight502130.0 kDa
Excluded volume excluded_volume480970 ų
Envelope volume envelope_volume916690 ų
Hydration-shell volume shell_volume122760 ų
Envelope diameter envelope_diameter196.5 Å
Shell Rg shell_rg64.20 Å
Envelope Rg envelope_rg59.73 Å
Shape Rg shape_rg61.42 Å
Total Rg total_rg61.45 Å
Total atoms total_atoms37866
Residues n_residues4549
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax204.5 Å
Rg (real space) rg_real61.55 Å
Rg uncertainty (real space) rg_real_error1.71 Å
I(0) (real space) i0_real8.3460e+09
I(0) uncertainty (real space) i0_real_error1.7120e+08
Rg (reciprocal space) rg_reciprocal61.82 Å
I(0) (reciprocal space) i0_reciprocal8350000000.0000
Solution quality estimate total_estimate0.8789
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary73.6 Å
Skewness Skewness skewness0.165
Kurtosis Kurtosis kurtosis-0.589
Angular range angular_range— – 0.1250 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha125300000.0000
Real-space data points n_real_points26
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.909; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.705
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (10)

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7. Fold Classification (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

Domain ID domain_id4dl1C00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1D00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1G00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1H00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1K00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1L00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1O00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4dl1P00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
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8. Citations (1)

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9. Files and Curves (10)