← Back to search
4hgh

Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)

Method: X-RAY DIFFRACTION Dmax: 119.1 Å Quality: GOOD
▼

1. Protein Identity and Related Structures Protein Identity & Related Structures

Bifunctional P-450/NADPH-P450 reductase

Bacillus megaterium

UniProt P14779

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 2–456 Fragment：Heme-binding domain Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K Resolution 1.40 Å R-free 0.204
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 2–456 Fragment：Heme-binding domain Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K Resolution 1.40 Å R-free 0.204

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 4HGH Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1BU7 CRYOGENIC STRUCTURE OF CYTOCHROME P450BM-3 HEME DOMAIN Deposited 1998-09-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EDO 1,2-ETHANEDIOL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7.0
Resolution 1.65 Å R-free 0.251
1BU7 CRYOGENIC STRUCTURE OF CYTOCHROME P450BM-3 HEME DOMAIN Deposited 1998-09-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EDO 1,2-ETHANEDIOL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7；pH 7.0
Resolution 1.65 Å R-free 0.251
1BVY COMPLEX OF THE HEME AND FMN-BINDING DOMAINS OF THE CYTOCHROME P450(BM-3) Deposited 1998-09-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain A 1–458（458 aa） Fragment：HEME-BINDING DOMAIN
Chain B 1–458（458 aa） Fragment：HEME-BINDING DOMAIN
Chain F 459–649（191 aa） Fragment：FMN-BINDING DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 EDO 1,2-ETHANEDIOL × 5 FMN FLAVIN MONONUCLEOTIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；LIQUID-LIQUID FREE INTERFACE DIFFUSION AT ROOM TEMPERATURE IN PEG 8000, PIPES PH 6.8, NH4CL.
Resolution 2.03 Å R-free 0.275
1FAG STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；SEE REFERENCE 1, pH 6.0
Resolution 2.70 Å R-free 0.353
1FAG STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；SEE REFERENCE 1, pH 6.0
Resolution 2.70 Å R-free 0.353
1FAG STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–471（471 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；SEE REFERENCE 1, pH 6.0
Resolution 2.70 Å R-free 0.353
1FAG STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–471（471 aa） Fragment：HEME DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；SEE REFERENCE 1, pH 6.0
Resolution 2.70 Å R-free 0.353
1FAH STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：HEME DOMAIN
Mutation：T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；SEE REFERENCE 1, pH 6.8
Resolution 2.30 Å
1FAH STRUCTURE OF CYTOCHROME P450 Deposited 1996-08-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：HEME DOMAIN
Mutation：T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.8；SEE REFERENCE 1, pH 6.8
Resolution 2.30 Å
1JME Crystal Structure of Phe393His Cytochrome P450 BM3 Deposited 2001-07-18 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 1–455（455 aa） Fragment：CYTOCHROME P450
Chain B 1–455（455 aa） Fragment：CYTOCHROME P450
Mutation：F393H Mutation：F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, PIPES, magnesium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP at 277K
Resolution 2.00 Å R-free 0.231
1JPZ Crystal structure of a complex of the heme domain of P450BM-3 with N-Palmitoylglycine Deposited 2001-08-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：CYTOCHROME P450 102 DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；6% PEG 3350, 25 mM potassium phosphate, 50 mM magnesium chloride, 50 mM Morpholinoethanesulfonic acid pH 6.0, VAPOR DIFFUSION, HANGING DROP at 277K
Resolution 1.65 Å R-free 0.193
1JPZ Crystal structure of a complex of the heme domain of P450BM-3 with N-Palmitoylglycine Deposited 2001-08-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：CYTOCHROME P450 102 DOMAIN
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；6% PEG 3350, 25 mM potassium phosphate, 50 mM magnesium chloride, 50 mM Morpholinoethanesulfonic acid pH 6.0, VAPOR DIFFUSION, HANGING DROP at 277K
Resolution 1.65 Å R-free 0.193
1P0V F393A mutant heme domain of flavocytochrome P450 BM3 Deposited 2003-04-11 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 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Chain B 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Mutation：F393A Mutation：F393A HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, PIPES, MAGNESIUM SULFATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.05 Å R-free 0.237
1P0W F393W mutant heme domain of flavocytochrome P450 BM3 Deposited 2003-04-11 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 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Chain B 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Mutation：F393W Mutation：F393W HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, PIPES, MAGNESIUM SULFATE , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.221
1P0X F393Y mutant heme domain of flavocytochrome P450 BM3 Deposited 2003-04-11 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 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Chain B 1–455（455 aa） Fragment：Heme domain, residues 1-455 of SWS P14779
Mutation：F393Y Mutation：F393Y HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；PEG 8000, PIPES, MAGNESIUM SULFATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.00 Å R-free 0.237
1SMI A single mutation of P450 BM3 induces the conformational rearrangement seen upon substrate-binding in wild-type enzyme Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 10mM Manganese sulphate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.00 Å R-free 0.288
1SMI A single mutation of P450 BM3 induces the conformational rearrangement seen upon substrate-binding in wild-type enzyme Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 10mM Manganese sulphate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.00 Å R-free 0.288
1SMJ Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 100mM magnesium acetate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.75 Å R-free 0.338
1SMJ Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 100mM magnesium acetate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.75 Å R-free 0.338
1SMJ Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 100mM magnesium acetate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.75 Å R-free 0.338
1SMJ Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate Deposited 2004-03-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–471（471 aa） Fragment：cytochrome P450 102
Mutation：A264E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PAM PALMITOLEIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.3；277 K；PEG 2000, MME, 100mM magnesium acetate, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.75 Å R-free 0.338
1YQO T268A mutant heme domain of flavocytochrome P450 BM3 Deposited 2005-02-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa） Fragment：cytochrome domain
Mutation：T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100mM sodium PIPES, 40mM MgSO4, 18-21% PEG8000, pH 6.0-7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.206
1YQO T268A mutant heme domain of flavocytochrome P450 BM3 Deposited 2005-02-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa） Fragment：cytochrome domain
Mutation：T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100mM sodium PIPES, 40mM MgSO4, 18-21% PEG8000, pH 6.0-7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.206
1YQP T268N mutant cytochrome domain of flavocytochrome P450 BM3 Deposited 2005-02-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa） Fragment：cytochrome domain
Mutation：T268N HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100mM sodium PIPES, 40mM MgSO4, 18-21% PEG8000, pH 6.0-7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.210
1YQP T268N mutant cytochrome domain of flavocytochrome P450 BM3 Deposited 2005-02-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa） Fragment：cytochrome domain
Mutation：T268N HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100mM sodium PIPES, 40mM MgSO4, 18-21% PEG8000, pH 6.0-7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.80 Å R-free 0.210
1ZO4 Crystal Structure Of A328S Mutant Of The Heme Domain Of P450BM-3 Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Cytochrome P450
Mutation：A328S HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；PEG 3350, MES, magnesium chloride, Glycerol, pH 6.0, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.46 Å R-free 0.216
1ZO4 Crystal Structure Of A328S Mutant Of The Heme Domain Of P450BM-3 Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Cytochrome P450
Mutation：A328S HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 GOL GLYCEROL × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；PEG 3350, MES, magnesium chloride, Glycerol, pH 6.0, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.46 Å R-free 0.216
1ZO9 Crystal Structure Of The Wild Type Heme Domain Of P450BM-3 with N-palmitoylmethionine Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Cytochrome P450
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EPM N-PALMITOYL-L-METHIONINE × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；PEG 3350, MES, Magnesium Chloride, Glycerol, pH 6.0, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.70 Å R-free 0.199
1ZO9 Crystal Structure Of The Wild Type Heme Domain Of P450BM-3 with N-palmitoylmethionine Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Cytochrome P450
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EPM N-PALMITOYL-L-METHIONINE × 1 GOL GLYCEROL × 3 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；PEG 3350, MES, Magnesium Chloride, Glycerol, pH 6.0, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.70 Å R-free 0.199
1ZOA Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Cytochrome P450
Mutation：A328V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；PEG 3350, MES, Magnesium Chloride, Glycerol, pH 6.3, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.74 Å R-free 0.196
1ZOA Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine Deposited 2005-05-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Cytochrome P450
Mutation：A328V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；277 K；PEG 3350, MES, Magnesium Chloride, Glycerol, pH 6.3, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Resolution 1.74 Å R-free 0.196
2BMH MODELING PROTEIN-SUBSTRATE INTERACTIONS IN THE HEME DOMAIN OF CYTOCHROME P450BM-3 Deposited 1994-05-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
2BMH MODELING PROTEIN-SUBSTRATE INTERACTIONS IN THE HEME DOMAIN OF CYTOCHROME P450BM-3 Deposited 1994-05-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
2HPD CRYSTAL STRUCTURE OF HEMOPROTEIN DOMAIN OF P450BM-3, A PROTOTYPE FOR MICROSOMAL P450'S Deposited 1993-09-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
2HPD CRYSTAL STRUCTURE OF HEMOPROTEIN DOMAIN OF P450BM-3, A PROTOTYPE FOR MICROSOMAL P450'S Deposited 1993-09-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.00 Å
2IJ2 Atomic structure of the heme domain of flavocytochrome P450-BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Cytochrome P450 (Residues 1-470)
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.20 Å R-free 0.166
2IJ2 Atomic structure of the heme domain of flavocytochrome P450-BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Cytochrome P450 (Residues 1-470)
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.20 Å R-free 0.166
2IJ3 Structure of the A264H mutant of cytochrome P450 BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Residues 1-470
Mutation：A264H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.90 Å R-free 0.218
2IJ3 Structure of the A264H mutant of cytochrome P450 BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Residues 1-470
Mutation：A264H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.90 Å R-free 0.218
2IJ4 Structure of the A264K mutant of cytochrome P450 BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa） Fragment：Residues 1-470
Mutation：A264K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magenesium sulphate, VAPOR DIFFUSION, SITTING DROP, pH 6.0, temperature 293K
Resolution 2.40 Å R-free 0.273
2IJ4 Structure of the A264K mutant of cytochrome P450 BM3 Deposited 2006-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa） Fragment：Residues 1-470
Mutation：A264K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magenesium sulphate, VAPOR DIFFUSION, SITTING DROP, pH 6.0, temperature 293K
Resolution 2.40 Å R-free 0.273
2J1M P450 BM3 Heme domain in complex with DMSO Deposited 2006-08-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 5 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions 0.04 M ZINC ACETATE, 15 % (W/V) PEG3350, 14 % (V/V) DMSO
Resolution 1.70 Å R-free 0.199
2J1M P450 BM3 Heme domain in complex with DMSO Deposited 2006-08-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 2 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions 0.04 M ZINC ACETATE, 15 % (W/V) PEG3350, 14 % (V/V) DMSO
Resolution 1.70 Å R-free 0.199
2J4S P450 BM3 heme domain in complex with DMSO Deposited 2006-09-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–455（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PEG DI(HYDROXYETHYL)ETHER × 2 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.243
2J4S P450 BM3 heme domain in complex with DMSO Deposited 2006-09-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–455（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PEG DI(HYDROXYETHYL)ETHER × 3 ZN ZINC ION × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.243
2NNB The Q403K mutant heme domain of flavocytochrome P450 BM3 Deposited 2006-10-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：heme domain
Mutation：Q403K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100mM PIPES, 40mM MgSO4, 18-21% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.233
2NNB The Q403K mutant heme domain of flavocytochrome P450 BM3 Deposited 2006-10-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：heme domain
Mutation：Q403K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100mM PIPES, 40mM MgSO4, 18-21% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.233
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2UWH Cytochrome P450 BM3 mutant in complex with palmitic acid Deposited 2007-03-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 1–458（458 aa） Fragment：HEME DOMAIN, RESIDUES 1-458
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 5；140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0
Resolution 2.80 Å R-free 0.299
2X7Y P450 BM3 F87A in complex with DMSO Deposited 2010-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 3 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.243
2X7Y P450 BM3 F87A in complex with DMSO Deposited 2010-03-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：HEME DOMAIN, RESIDUES 1-455
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.10 Å R-free 0.243
2X80 P450 BM3 F87A in complex with DMSO Deposited 2010-03-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：HEME DOMAIN, RESIDUES 2-456
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å R-free 0.250
2X80 P450 BM3 F87A in complex with DMSO Deposited 2010-03-05 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：HEME DOMAIN, RESIDUES 2-456
Mutation：YES HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZN ZINC ION × 2 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.30 Å R-free 0.250
3BEN Structure of N-(12-imidazolyl-dodecanoyl)-L-leucine inhibitor bound to the heme domain of Cytochrome P450-BM3 Deposited 2007-11-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–470（470 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LEH N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；11% (w/v) PEG-3350, 200 mM magnesium chloride, 7.5% (v/v) glycerol, 100 mM MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.65 Å R-free 0.191
3BEN Structure of N-(12-imidazolyl-dodecanoyl)-L-leucine inhibitor bound to the heme domain of Cytochrome P450-BM3 Deposited 2007-11-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–470（470 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LEH N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine × 1 MG MAGNESIUM ION × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；11% (w/v) PEG-3350, 200 mM magnesium chloride, 7.5% (v/v) glycerol, 100 mM MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.65 Å R-free 0.191
3CBD Directed Evolution of cytochrome P450 BM3, to octane monoxygenase 139-3 Deposited 2008-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Cytochrome P450 heme domain, residues 2-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG 20,000, 50mM LiBr,100mM MOPS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.65 Å R-free 0.258
3CBD Directed Evolution of cytochrome P450 BM3, to octane monoxygenase 139-3 Deposited 2008-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Cytochrome P450 heme domain, residues 2-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG 20,000, 50mM LiBr,100mM MOPS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Resolution 2.65 Å R-free 0.258
3DGI Crystal structure of F87A/T268A mutant of CYP BM3 Deposited 2008-06-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Cytochrome P450 102, heme domain: Residues 2-456
Mutation：F87A, T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；12% PEG 8000, 100mM Tris-HCl pH 8.5, 200mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.95 Å R-free 0.220
3DGI Crystal structure of F87A/T268A mutant of CYP BM3 Deposited 2008-06-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Cytochrome P450 102, heme domain: Residues 2-456
Mutation：F87A, T268A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；12% PEG 8000, 100mM Tris-HCl pH 8.5, 200mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.95 Å R-free 0.220
3EKB Crystal structure of the A264C mutant heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：BM3 heme domain
Mutation：A264C HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.30 Å R-free 0.302
3EKB Crystal structure of the A264C mutant heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：BM3 heme domain
Mutation：A264C HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；PEG and Magnesium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.30 Å R-free 0.302
3EKD Crystal structure of the A264M heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：heme domain
Mutation：A264M PAM PALMITOLEIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；Magnesiumsulphate and PEG, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.50 Å R-free 0.252
3EKD Crystal structure of the A264M heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：heme domain
Mutation：A264M HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；Magnesiumsulphate and PEG, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.50 Å R-free 0.252
3EKF Crystal structure of the A264Q heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：heme domain
Mutation：A264Q HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；Magnesium sulphate and PEG, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.267
3EKF Crystal structure of the A264Q heme domain of cytochrome P450 BM3 Deposited 2008-09-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：heme domain
Mutation：A264Q HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；Magnesium sulphate and PEG, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.267
3HF2 Crystal structure of the I401P mutant of cytochrome P450 BM3 Deposited 2009-05-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–482（482 aa） Fragment：heme domain, UNP residues 1-482
Chain B 1–482（482 aa） Fragment：heme domain, UNP residues 1-482
Mutation：I401P Mutation：I401P HEM PROTOPORPHYRIN IX CONTAINING FE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；25% PEG 3350, 0.2M magnesium chloride, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289.0K
Resolution 2.20 Å R-free 0.245
3KX3 Crystal structure of Bacillus megaterium BM3 heme domain mutant L86E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：heme domain (UNP residues 2-471)
Mutation：L86E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, 16% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.80 Å R-free 0.195
3KX3 Crystal structure of Bacillus megaterium BM3 heme domain mutant L86E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：heme domain (UNP residues 2-471)
Mutation：L86E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, 16% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.80 Å R-free 0.195
3KX4 Crystal structure of Bacillus megaterium BM3 heme domain mutant I401E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：Heme domain (UNP residues 2-471)
Mutation：I401E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, containing 18% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.95 Å R-free 0.210
3KX4 Crystal structure of Bacillus megaterium BM3 heme domain mutant I401E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：Heme domain (UNP residues 2-471)
Mutation：I401E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, containing 18% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.95 Å R-free 0.210
3KX5 Crystal structure of Bacillus megaterium BM3 heme domain mutant F261E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–471（470 aa） Fragment：Heme domain (UNP residues 2-471)
Mutation：F261E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, 13% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.69 Å R-free 0.208
3KX5 Crystal structure of Bacillus megaterium BM3 heme domain mutant F261E Deposited 2009-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–471（470 aa） Fragment：Heme domain (UNP residues 2-471)
Mutation：F261E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM cacodylic acid, pH 6.0, 13% PEG 3350, 140mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.69 Å R-free 0.208
3M4V Crystal structure of the A330P mutant of cytochrome P450 BM3 Deposited 2010-03-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–482（482 aa） Fragment：heme domain, residues 1-482
Mutation：A330P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；289 K；0.1M Tris, 0.2M magnesium chloride, 24% PEG 3350, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 1.90 Å R-free 0.232
3M4V Crystal structure of the A330P mutant of cytochrome P450 BM3 Deposited 2010-03-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–482（482 aa） Fragment：heme domain, residues 1-482
Mutation：A330P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.2；289 K；0.1M Tris, 0.2M magnesium chloride, 24% PEG 3350, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 1.90 Å R-free 0.232
3NPL Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant Deposited 2010-06-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：UNP residues 1-464
Mutation：C62A, K97C, C156S HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；277 K；2M (NH4)2SO4, pH 8.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.40 Å R-free 0.238
3NPL Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant Deposited 2010-06-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：UNP residues 1-464
Mutation：C62A, K97C, C156S HEM PROTOPORPHYRIN IX CONTAINING FE × 1 RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；277 K；2M (NH4)2SO4, pH 8.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.40 Å R-free 0.238
3PSX Crystal structure of the KT2 mutant of cytochrome P450 BM3 Deposited 2010-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–482（482 aa） Fragment：heme domain, residues 1-482
Mutation：A191T,N239H,I259V,A276T,L353I HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.1M Tris, pH 8.0, 0.2M magnesium chloride, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 1.90 Å R-free 0.224
3PSX Crystal structure of the KT2 mutant of cytochrome P450 BM3 Deposited 2010-12-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–482（482 aa） Fragment：heme domain, residues 1-482
Mutation：A191T,N239H,I259V,A276T,L353I HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；289 K；0.1M Tris, pH 8.0, 0.2M magnesium chloride, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 1.90 Å R-free 0.224
3WSP Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan Deposited 2014-03-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa） Fragment：UNP Residues 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 W09 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorononanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl and 10.5% (w/v) PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.80 Å R-free 0.212
3WSP Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan Deposited 2014-03-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa） Fragment：UNP Residues 1-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 W09 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorononanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl and 10.5% (w/v) PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.80 Å R-free 0.212
4DQK Crystal structure of the FAD binding domain of cytochrome P450 BM3 Deposited 2012-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 659–1049（391 aa） Fragment：Cytochrome P450 BM3,UNP residues 659-1049
Mutation：C774A FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 SO4 SULFATE ION × 3 PG4 TETRAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2 microL of mother liquor to 2 microL of 12 mg/ml FAD domain. Crystals were obtained using a well solution of 28% polyethylene glycol 8000, 0.3 M ammonium sulfate, cacodylate buffer pH 6.5. Crystals of dimensions 70 x 70 x 900 M formed after 4-7 days. In order to form a coenzyme complex with NADP+, C773A/C999A FAD domain crystals were soaked in a 10 mM NADP+ solution for 10 minutes., VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.40 Å R-free 0.256
4DQK Crystal structure of the FAD binding domain of cytochrome P450 BM3 Deposited 2012-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 659–1049（391 aa） Fragment：Cytochrome P450 BM3,UNP residues 659-1049
Mutation：C774A FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 SO4 SULFATE ION × 3 PG4 TETRAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；2 microL of mother liquor to 2 microL of 12 mg/ml FAD domain. Crystals were obtained using a well solution of 28% polyethylene glycol 8000, 0.3 M ammonium sulfate, cacodylate buffer pH 6.5. Crystals of dimensions 70 x 70 x 900 M formed after 4-7 days. In order to form a coenzyme complex with NADP+, C773A/C999A FAD domain crystals were soaked in a 10 mM NADP+ solution for 10 minutes., VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.40 Å R-free 0.256
4DQL Crystal structure of the FAD binding domain of cytochrome P450 BM3 in complex with NADP+ Deposited 2012-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 657–1049（393 aa） Fragment：Cytochrome P450 BM3,UNP residues 657-1049
Not recorded FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1 1PE PENTAETHYLENE GLYCOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sitting drops were prepared by adding 2 l of mother liquor to 2 l of 12 mg/ml FAD domain. Crystals were obtained using a well solution of 28% polyethylene glycol 8000, 0.3 M ammonium sulfate, cacodylate buffer pH 6.5. Crystals of dimensions 70 x 70 x 900 M formed after 4-7 days. In order to form a coenzyme complex with NADP+, C773A/C999A FAD domain crystals were soaked in a 10 mM NADP+ solution for 10 minutes., VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.15 Å R-free 0.226
4DQL Crystal structure of the FAD binding domain of cytochrome P450 BM3 in complex with NADP+ Deposited 2012-02-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 657–1049（393 aa） Fragment：Cytochrome P450 BM3,UNP residues 657-1049
Not recorded FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1 PG4 TETRAETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sitting drops were prepared by adding 2 l of mother liquor to 2 l of 12 mg/ml FAD domain. Crystals were obtained using a well solution of 28% polyethylene glycol 8000, 0.3 M ammonium sulfate, cacodylate buffer pH 6.5. Crystals of dimensions 70 x 70 x 900 M formed after 4-7 days. In order to form a coenzyme complex with NADP+, C773A/C999A FAD domain crystals were soaked in a 10 mM NADP+ solution for 10 minutes., VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.15 Å R-free 0.226
4DQL Crystal structure of the FAD binding domain of cytochrome P450 BM3 in complex with NADP+ Deposited 2012-02-16 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 A 657–1049（393 aa） Fragment：Cytochrome P450 BM3,UNP residues 657-1049
Chain B 657–1049（393 aa） Fragment：Cytochrome P450 BM3,UNP residues 657-1049
Not recorded FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 2 SO4 SULFATE ION × 2 1PE PENTAETHYLENE GLYCOL × 1 PG4 TETRAETHYLENE GLYCOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sitting drops were prepared by adding 2 l of mother liquor to 2 l of 12 mg/ml FAD domain. Crystals were obtained using a well solution of 28% polyethylene glycol 8000, 0.3 M ammonium sulfate, cacodylate buffer pH 6.5. Crystals of dimensions 70 x 70 x 900 M formed after 4-7 days. In order to form a coenzyme complex with NADP+, C773A/C999A FAD domain crystals were soaked in a 10 mM NADP+ solution for 10 minutes., VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.15 Å R-free 0.226
4DTW cytochrome P450 BM3h-8C8 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；300 K；0.1 M Tris, pH 8.5, 0.2 M MgCl2, 22 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.254
4DTW cytochrome P450 BM3h-8C8 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；300 K；0.1 M Tris, pH 8.5, 0.2 M MgCl2, 22 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.254
4DTY cytochrome P450 BM3h-8C8 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-464
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；300 K；0.1 M Tris, pH 8.5, 0.2 M MgCl2, 22 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.45 Å R-free 0.212
4DTY cytochrome P450 BM3h-8C8 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-464
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；300 K；0.1 M Tris, pH 8.5, 0.2 M MgCl2, 22 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.45 Å R-free 0.212
4DTZ cytochrome P450 BM3h-8C8 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-464
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；300 K；0.1 M Tris, pH 8.2, 0.2 M MgCl2, 20 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.55 Å R-free 0.222
4DTZ cytochrome P450 BM3h-8C8 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-464
Mutation：L75P, Q189R, I263A, T268A, V286E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；300 K；0.1 M Tris, pH 8.2, 0.2 M MgCl2, 20 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.55 Å R-free 0.222
4DU2 cytochrome P450 BM3h-B7 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：L75P, F81L, Q189R, I263A, T268A, V286E, Y305H, I366V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；300 K；0.1 M Tris, pH 8.2, 0.2 M MgCl2, 19 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.90 Å R-free 0.250
4DU2 cytochrome P450 BM3h-B7 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：L75P, F81L, Q189R, I263A, T268A, V286E, Y305H, I366V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；300 K；0.1 M Tris, pH 8.2, 0.2 M MgCl2, 19 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.90 Å R-free 0.250
4DUA cytochrome P450 BM3h-9D7 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：I263A, T268S, A328G, T438V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.00 Å R-free 0.212
4DUA cytochrome P450 BM3h-9D7 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：I263A, T268S, A328G, T438V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.00 Å R-free 0.212
4DUB cytochrome P450 BM3h-9D7 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：I263A, T268S, A328G, T438V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.70 Å R-free 0.204
4DUB cytochrome P450 BM3h-9D7 MRI sensor bound to dopamine Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：I263A, T268S, A328G, T438V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LDP L-DOPAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.70 Å R-free 0.204
4DUC cytochrome P450 BM3h-2G9 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.92 Å R-free 0.226
4DUC cytochrome P450 BM3h-2G9 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.92 Å R-free 0.226
4DUD cytochrome P450 BM3h-2G9C6 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, L437Q, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.85 Å R-free 0.208
4DUD cytochrome P450 BM3h-2G9C6 MRI sensor, no ligand Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, L437Q, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.85 Å R-free 0.208
4DUE cytochrome P450 BM3h-2G9C6 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, L437Q, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 13 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.70 Å R-free 0.211
4DUE cytochrome P450 BM3h-2G9C6 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, L437Q, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 13 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.70 Å R-free 0.211
4DUF cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.203
4DUF cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.203
4DUF cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.203
4DUF cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin Deposited 2012-02-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–464（463 aa） Fragment：heme domain, residues 1-465
Mutation：R51C, F87L, T268A, T438L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SRO SEROTONIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 1.80 Å R-free 0.203
4H23 Cytochrome P411BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, C400S, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.8；300 K；0.1 M sodium cacodylate, pH 5.8, 17% PEG3350, 0.14 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 3.30 Å R-free 0.265
4H23 Cytochrome P411BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, C400S, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.8；300 K；0.1 M sodium cacodylate, pH 5.8, 17% PEG3350, 0.14 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 3.30 Å R-free 0.265
4H24 Cytochrome P450BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；300 K；0.1 M Bis-Tris, pH 5.2, 18% PEG3350, 0.2 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.50 Å R-free 0.247
4H24 Cytochrome P450BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；300 K；0.1 M Bis-Tris, pH 5.2, 18% PEG3350, 0.2 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.50 Å R-free 0.247
4H24 Cytochrome P450BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；300 K；0.1 M Bis-Tris, pH 5.2, 18% PEG3350, 0.2 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.50 Å R-free 0.247
4H24 Cytochrome P450BM3-CIS cyclopropanation catalyst Deposited 2012-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–464（464 aa） Fragment：heme domain (UNP residues 1-464)
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, T268A, A290V, L353V, I366V, E442K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；300 K；0.1 M Bis-Tris, pH 5.2, 18% PEG3350, 0.2 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Resolution 2.50 Å R-free 0.247
4HGF Crystal structure of P450 BM3 5F5K heme domain variant complexed with styrene Deposited 2012-10-08 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, A184K, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；300 mM magnesium formate, 100 mM tris(hydroxymethyl)aminomethane (pH 8.5), 200 mM sodium malonate/110 mM potassium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.228
4HGF Crystal structure of P450 BM3 5F5K heme domain variant complexed with styrene Deposited 2012-10-08 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, A184K, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；300 mM magnesium formate, 100 mM tris(hydroxymethyl)aminomethane (pH 8.5), 200 mM sodium malonate/110 mM potassium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.228
4HGG Crystal structure of P450 BM3 5F5R heme domain variant complexed with styrene Deposited 2012-10-08 Different mutation/modification Different ligand/ion Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, A184R, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.211
4HGG Crystal structure of P450 BM3 5F5R heme domain variant complexed with styrene Deposited 2012-10-08 Different mutation/modification Different ligand/ion Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, A184R, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.70 Å R-free 0.211
4HGI Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset II) Deposited 2012-10-08 Different ligand/ion Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.50 Å R-free 0.199
4HGI Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset II) Deposited 2012-10-08 Different ligand/ion Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.50 Å R-free 0.199
4HGJ Crystal structure of P450 BM3 5F5 heme domain variant Deposited 2012-10-08 Different ligand/ion Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GOL GLYCEROL × 3 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.217
4HGJ Crystal structure of P450 BM3 5F5 heme domain variant Deposited 2012-10-08 Different ligand/ion Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：Heme-binding domain
Mutation：F87A, T235A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 1.90 Å R-free 0.217
4KEW structure of the A82F BM3 heme domain in complex with omeprazole Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：P450 BM3 heme domain
Mutation：A82F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.89 Å R-free 0.237
4KEW structure of the A82F BM3 heme domain in complex with omeprazole Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：P450 BM3 heme domain
Mutation：A82F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.89 Å R-free 0.237
4KEY Structure of P450 BM3 A82F F87V in complex with omeprazole Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：P450 BM3 heme domain
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.05 Å R-free 0.235
4KEY Structure of P450 BM3 A82F F87V in complex with omeprazole Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：P450 BM3 heme domain
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG 3000, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.05 Å R-free 0.235
4KF0 Structure of the A82F P450 BM3 heme domain Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–458（457 aa） Fragment：P450 BM3 heme domain
Mutation：A82F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 3000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.45 Å R-free 0.178
4KF0 Structure of the A82F P450 BM3 heme domain Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–458（457 aa） Fragment：P450 BM3 heme domain
Mutation：A82F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 3000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.45 Å R-free 0.178
4KF2 Structure of the P4509 BM3 A82F F87V heme domain Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–458（457 aa） Fragment：P450 BM3 heme domain
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 3000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.82 Å R-free 0.225
4KF2 Structure of the P4509 BM3 A82F F87V heme domain Deposited 2013-04-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–458（457 aa） Fragment：P450 BM3 heme domain
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 3000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.82 Å R-free 0.225
4KPA Crystal structure of cytochrome P450 BM-3 in complex with N-palmitoylglycine (NPG) Deposited 2013-05-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：UNP residues 1-471
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；12-21% w/v PEG3350, 150-225 mM magnesium chloride, 100 mM MES, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.00 Å R-free 0.230
4KPB Crystal structure of cytochrome P450 BM-3 R47E mutant Deposited 2013-05-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–471（471 aa） Fragment：UNP residues 1-471
Mutation：R47E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；150 mM magnesium chloride, 100 mM MES, pH 6.0, 14% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.232
4KPB Crystal structure of cytochrome P450 BM-3 R47E mutant Deposited 2013-05-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–471（471 aa） Fragment：UNP residues 1-471
Mutation：R47E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；150 mM magnesium chloride, 100 mM MES, pH 6.0, 14% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.10 Å R-free 0.232
4O4P Structure of P450 BM3 A82F F87V in complex with S-omeprazol Deposited 2013-12-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa） Fragment：BM3 heme domain
Mutation：A82F, F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；200mM MgCl2, 20% PEG 3500, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.83 Å R-free 0.221
4O4P Structure of P450 BM3 A82F F87V in complex with S-omeprazol Deposited 2013-12-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa） Fragment：BM3 heme domain
Mutation：A82F, F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；200mM MgCl2, 20% PEG 3500, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 1.83 Å R-free 0.221
4RSN Crystal structure of the E267V mutant of cytochrome P450 BM3 Deposited 2014-11-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa） Fragment：heme domain, UNP residues 1-456
Mutation：R48L, Y52F, I402P, E268V, F88V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；2.0M Sodium Chloride 10% w/v PEG 6000, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 2.70 Å R-free 0.207
4RSN Crystal structure of the E267V mutant of cytochrome P450 BM3 Deposited 2014-11-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa） Fragment：heme domain, UNP residues 1-456
Mutation：R48L, Y52F, I402P, E268V, F88V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；2.0M Sodium Chloride 10% w/v PEG 6000, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Resolution 2.70 Å R-free 0.207
4WG2 P411BM3-CIS T438S I263F regioselective C-H amination catalyst Deposited 2014-09-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric
Chain A 2–464（463 aa）
Chain B 2–464（463 aa）
Chain C 2–464（463 aa）
Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, I263F, T268A, A290V, L353V, I366V, C400S, T438S, E442K Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, I263F, T268A, A290V, L353V, I366V, C400S, T438S, E442K Mutation：V78A, F87V, P142S, T175I, A184V, S226R, H236Q, E252G, I263F, T268A, A290V, L353V, I366V, C400S, T438S, E442K SO4 SULFATE ION × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M Tris/HCl pH = 7, 2.0 M ammonium sulfate, 0.2 M lithium sulfate 12 mg/ml protein
Resolution 2.66 Å R-free 0.235
4ZF6 Cytochrome P450 pentamutant from BM3 with bound PEG Deposited 2015-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–461（461 aa） Fragment：UNP residues 1-461
Mutation：R47L, F81I, F87V, L188Q, E267V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1PE PENTAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 NI NICKEL (II) ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；17.5mM NiCl2, 50mM PEG MME 2000
Resolution 2.77 Å R-free 0.257
4ZF8 Cytochrome P450 pentamutant from BM3 with bound Metyrapone Deposited 2015-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–461（461 aa） Fragment：UNP residues 1-461
Mutation：R47L, F81I, F87V, L188Q, E267V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MYT METYRAPONE × 1 NI NICKEL (II) ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；PEG MME 2000, NiCl2
Resolution 2.77 Å R-free 0.263
4ZFA Cytochrome P450 wild type from BM3 with bound PEG Deposited 2015-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–461（461 aa） Fragment：UNP residues 1-461
Mutation：R47L, F81I, F87V, L188Q, E267V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1PE PENTAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 NI NICKEL (II) ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；17.5mM NiCl2, 50mM PEG MME 2000
Resolution 2.77 Å R-free 0.302
4ZFB Cytochrome P450 pentamutant from BM3 bound to Palmitic Acid Deposited 2015-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–461（461 aa） Fragment：UNP residues 1-461
Mutation：R47L, F81I, F87V, L188Q, E267V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PLM PALMITIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 NI NICKEL (II) ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；17.5mM NiCl2, 50mM PEG MME 2000
Resolution 2.84 Å R-free 0.274
5B2U Crystal Structure of P450BM3 with N-perfluorohexanoyl -L-tryptophan Deposited 2016-02-03 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 1–456（456 aa） Fragment：UNP Residues 1-456
Chain B 1–456（456 aa） Fragment：UNP Residues 1-456
Mutation：A328F Mutation：A328F HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W06 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid × 2 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10% (w/v) PEG 8000.
Resolution 1.90 Å R-free 0.209
5B2V Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan Deposited 2016-02-03 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 1–456（456 aa） Fragment：UNP Residues 1-456
Chain B 1–456（456 aa） Fragment：UNP Residues 1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W06 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10.0% (w/v) PEG 8000
Resolution 2.30 Å R-free 0.255
5B2W Crystal Structure of P450BM3 with N-perfluorododecanoyl-L-tryptophan Deposited 2016-02-03 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 1–456（456 aa） Fragment：UNP Residues 4-456
Chain B 1–456（456 aa） Fragment：UNP Residues 4-456
Mutation：Wild-type Mutation：Wild-type HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W1Z (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorododecanoylL-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl, 10.5% (w/v) PEG 8000
Resolution 1.65 Å R-free 0.208
5B2X Crystal Structure of P450BM3 mutant with N-perfluoroheptanoyl-L-tryptophan Deposited 2016-02-03 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 1–456（456 aa） Fragment：UNP Residues 1-456
Chain B 1–456（456 aa） Fragment：UNP Residues 1-456
Mutation：A328F Mutation：A328F HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W0T (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluoroheptanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10.0% (w/v) PEG 8000
Resolution 1.90 Å R-free 0.216
5B2Y Crystal Structure of P450BM3 with N-perfluorodecanoyl-L-tryptophan Deposited 2016-02-07 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 1–456（456 aa） Fragment：UNP Residues1-456
Chain B 1–456（456 aa） Fragment：UNP Residues1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W10 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 50uM N-perfluorodecanoyl-L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl, 10.5% (w/v) PEG 8000
Resolution 2.01 Å R-free 0.220
5DYP Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 Deposited 2015-09-25 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 2–471（470 aa）
Chain C 2–471（470 aa）
Mutation：D251G, Q307H Mutation：D251G, Q307H HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；14% PEG 3350, 100 mM cacodylic acid pH 5.5-6.8, 100-160 mM MgCl2
Resolution 2.40 Å R-free 0.257
5DYZ Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine Deposited 2015-09-25 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 2–471（470 aa）
Chain C 2–471（470 aa）
Mutation：D251G, Q307H Mutation：D251G, Q307H HEM PROTOPORPHYRIN IX CONTAINING FE × 2 140 N-PALMITOYLGLYCINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；14% PEG 3350, 100 mM cacodylic acid pH 5.5-6.8, 100-160 mM MgCl2
Resolution 1.97 Å R-free 0.219
5E78 Crystal structure of P450 BM3 heme domain variant complexed with Co(III)Sep Deposited 2015-10-12 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 2–456（455 aa） Fragment：UNP residues 2-456
Chain B 2–456（455 aa） Fragment：UNP residues 2-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CO COBALT (II) ION × 1 5KK 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM MgCl2, 100 mM MES (pH 6.5) 10-18% PEG 3350 and 5-10 mM Co(III)Sep
Resolution 2.00 Å R-free 0.212
5E7Y Crystal structure of P450 BM3 heme domain M7 variant Deposited 2015-10-13 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 2–472（471 aa）
Chain B 2–472（471 aa）
Mutation：F87A V281G M354S Mutation：F87A V281G M354S HEM PROTOPORPHYRIN IX CONTAINING FE × 2 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100-160 mM MgCl2 100mM MES 6.5 10-18% PEG3350
Resolution 2.00 Å R-free 0.220
5E9Z Cytochrome P450 BM3 mutant M11 Deposited 2015-10-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–468（468 aa） Fragment：UNP residues 1-468
Mutation：R47L, E64G, F81I, F87V, E143G, L188Q, Y198C, E267V, H285Y, G415S FE2 FE (II) ION × 1 PP9 PROTOPORPHYRIN IX × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；Prior to the crystallization setup, 3mM of DTT was added to the concentrated M11 protein sample. Crystals were grown using hanging drops mixing 0.5 uL of M11 with 0.5 uL of the reservoir solution containing 10-15% PEG 3350, 0.1M Tris pH8.0, 0.1-0.2 M MgCl2 or MgSO4, and 10 mM DTT
Resolution 2.23 Å R-free 0.225
5E9Z Cytochrome P450 BM3 mutant M11 Deposited 2015-10-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–468（468 aa） Fragment：UNP residues 1-468
Mutation：R47L, E64G, F81I, F87V, E143G, L188Q, Y198C, E267V, H285Y, G415S FE2 FE (II) ION × 1 PP9 PROTOPORPHYRIN IX × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；Prior to the crystallization setup, 3mM of DTT was added to the concentrated M11 protein sample. Crystals were grown using hanging drops mixing 0.5 uL of M11 with 0.5 uL of the reservoir solution containing 10-15% PEG 3350, 0.1M Tris pH8.0, 0.1-0.2 M MgCl2 or MgSO4, and 10 mM DTT
Resolution 2.23 Å R-free 0.225
5E9Z Cytochrome P450 BM3 mutant M11 Deposited 2015-10-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–468（468 aa） Fragment：UNP residues 1-468
Mutation：R47L, E64G, F81I, F87V, E143G, L188Q, Y198C, E267V, H285Y, G415S FE2 FE (II) ION × 1 PP9 PROTOPORPHYRIN IX × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；Prior to the crystallization setup, 3mM of DTT was added to the concentrated M11 protein sample. Crystals were grown using hanging drops mixing 0.5 uL of M11 with 0.5 uL of the reservoir solution containing 10-15% PEG 3350, 0.1M Tris pH8.0, 0.1-0.2 M MgCl2 or MgSO4, and 10 mM DTT
Resolution 2.23 Å R-free 0.225
5E9Z Cytochrome P450 BM3 mutant M11 Deposited 2015-10-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–468（468 aa） Fragment：UNP residues 1-468
Mutation：R47L, E64G, F81I, F87V, E143G, L188Q, Y198C, E267V, H285Y, G415S FE2 FE (II) ION × 1 PP9 PROTOPORPHYRIN IX × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；Prior to the crystallization setup, 3mM of DTT was added to the concentrated M11 protein sample. Crystals were grown using hanging drops mixing 0.5 uL of M11 with 0.5 uL of the reservoir solution containing 10-15% PEG 3350, 0.1M Tris pH8.0, 0.1-0.2 M MgCl2 or MgSO4, and 10 mM DTT
Resolution 2.23 Å R-free 0.225
5JQ2 Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with N-palmitoylglycine Deposited 2016-05-04 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 2–464（463 aa）
Chain B 2–464（463 aa）
Mutation：L407C Mutation：L407C HEM PROTOPORPHYRIN IX CONTAINING FE × 2 140 N-PALMITOYLGLYCINE × 2 RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；150 mM MgCl2, 125 mM Na-MOPS, 20% PEG 3350, cryo: 30% glycerol
Resolution 2.00 Å R-free 0.218
5JQU Crystal structure of Cytochrome P450 BM3 heme domain G265F/T269V/L272W/L322I/F405M/A406S (WIVS-FM) variant with iron(III) deuteroporphyrin IX bound Deposited 2016-05-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain B 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain C 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain D 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain E 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain F 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain G 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain H 2–464（463 aa） Fragment：heme domain, residues 2-456
Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S Mutation：G265F,T269V,L272W,L322I,F405M,A406S FDE FE(III) DEUTEROPORPHYRIN IX × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.25 M MgCl2, 17% PEG3350
Resolution 2.16 Å R-free 0.334
5JQV Crystal structure of Cytochrome P450 BM3 heme domain T269V/L272W/L322I/A406S (WIVS) variant with iron(III) deuteroporphyrin IX bound Deposited 2016-05-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain B 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain C 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain D 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain E 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain F 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain G 2–464（463 aa） Fragment：heme domain, residues 2-456
Chain H 2–464（463 aa） Fragment：heme domain, residues 2-456
Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S Mutation：T269V,L272W,L322I,A406S FDE FE(III) DEUTEROPORPHYRIN IX × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；298 K；0.25 M MgCl2, 17% PEG3350
Resolution 2.34 Å R-free 0.284
5JTD Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with DMSO. Deposited 2016-05-09 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 2–464（463 aa）
Chain B 2–464（463 aa）
Mutation：L407C Mutation：L407C HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DMS DIMETHYL SULFOXIDE × 4 RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；150 mM MgCl2, 125 mM Na-MOPS, 20% PEG 3350, cryo: 30% glycerol
Resolution 1.50 Å R-free 0.198
5XA3 Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine Deposited 2017-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa） Fragment：UNP RESIDUES 1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 PRO PROLINE × 1 PHE PHENYLALANINE × 1 PHQ benzyl chlorocarbonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 0.1% (v/v) dimethyl sulfoxide, 0.1mM Benzyloxycarbonyl-L-prolyl-L-phenylalanine, 60mM MgCl, 10.5% (w/v) PEG 8000
Resolution 2.20 Å R-free 0.253
5XA3 Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine Deposited 2017-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa） Fragment：UNP RESIDUES 1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 PRO PROLINE × 1 PHE PHENYLALANINE × 1 PHQ benzyl chlorocarbonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 0.1% (v/v) dimethyl sulfoxide, 0.1mM Benzyloxycarbonyl-L-prolyl-L-phenylalanine, 60mM MgCl, 10.5% (w/v) PEG 8000
Resolution 2.20 Å R-free 0.253
5XA3 Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine Deposited 2017-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–456（456 aa） Fragment：UNP RESIDUES 1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 PRO PROLINE × 1 PHE PHENYLALANINE × 1 PHQ benzyl chlorocarbonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 0.1% (v/v) dimethyl sulfoxide, 0.1mM Benzyloxycarbonyl-L-prolyl-L-phenylalanine, 60mM MgCl, 10.5% (w/v) PEG 8000
Resolution 2.20 Å R-free 0.253
5XA3 Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine Deposited 2017-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 1–456（456 aa） Fragment：UNP RESIDUES 1-456
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 PRO PROLINE × 1 PHE PHENYLALANINE × 1 PHQ benzyl chlorocarbonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；75mM Tris-HCl (pH7.9), 0.1% (v/v) dimethyl sulfoxide, 0.1mM Benzyloxycarbonyl-L-prolyl-L-phenylalanine, 60mM MgCl, 10.5% (w/v) PEG 8000
Resolution 2.20 Å R-free 0.253
5XHJ Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan Deposited 2017-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa） Fragment：Residues 3-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 TRP TRYPTOPHAN × 1 87X 5-cyclohexylpentanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.95；293 K；50mM Tris-HCl (pH 7.95), 0.5% (v/v) dimethyl sulfoxide, 0.1mM 5-Cyclohexylvaleroyl-L-Tryptophan, 130mM MgCl2, 8.5% (w/v) PEG 8000
Resolution 2.00 Å R-free 0.206
5XHJ Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan Deposited 2017-04-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa） Fragment：Residues 3-455
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 TRP TRYPTOPHAN × 1 87X 5-cyclohexylpentanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.95；293 K；50mM Tris-HCl (pH 7.95), 0.5% (v/v) dimethyl sulfoxide, 0.1mM 5-Cyclohexylvaleroyl-L-Tryptophan, 130mM MgCl2, 8.5% (w/v) PEG 8000
Resolution 2.00 Å R-free 0.206
5ZIS Crystal structure of Mn-ProtoporphyrinIX-reconstituted P450BM3 Deposited 2018-03-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 2–456（455 aa）
Chain B 2–456（455 aa）
Chain C 2–456（455 aa）
Chain D 2–456（455 aa）
Not recorded MNH MANGANESE PROTOPORPHYRIN IX × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；297 K；0.1 M magnesium chloride, 12% PEG 3350, 0.1 M MES buffer (pH 6.0)
Resolution 3.10 Å R-free 0.290
6H1O Structure of the BM3 heme domain in complex with voriconazole Deposited 2018-07-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–458（457 aa）
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 VOR Voriconazole × 1 PO4 PHOSPHATE ION × 3 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate
Resolution 1.73 Å R-free 0.200
6H1O Structure of the BM3 heme domain in complex with voriconazole Deposited 2018-07-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–458（457 aa）
Mutation：A82F F87V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 VOR Voriconazole × 1 PO4 PHOSPHATE ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate
Resolution 1.73 Å R-free 0.200
6H1S Structure of the BM3 heme domain in complex with fluconazole Deposited 2018-07-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–458（457 aa）
Mutation：A82F F87V TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PO4 PHOSPHATE ION × 4 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate pH 7.0
Resolution 1.95 Å R-free 0.214
6H1S Structure of the BM3 heme domain in complex with fluconazole Deposited 2018-07-12 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–458（457 aa）
Mutation：A82F F87V TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PO4 PHOSPHATE ION × 1 EDO 1,2-ETHANEDIOL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate pH 7.0
Resolution 1.95 Å R-free 0.214
6IAO Structure of Cytochrome P450 BM3 M11 mutant in complex with DTT at resolution 2.16A Deposited 2018-11-27 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 1–473（473 aa）
Chain B 1–473（473 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 3 CL CHLORIDE ION × 11 GOL GLYCEROL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279 K；18% PEG4000, 0.25 M Magnesium chloride, 0.1 M TRIS pH 8.0, 10 mM DTT
Resolution 2.16 Å R-free 0.202
6IAO Structure of Cytochrome P450 BM3 M11 mutant in complex with DTT at resolution 2.16A Deposited 2018-11-27 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 C 1–473（473 aa）
Chain D 1–473（473 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 CL CHLORIDE ION × 9 GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；279 K；18% PEG4000, 0.25 M Magnesium chloride, 0.1 M TRIS pH 8.0, 10 mM DTT
Resolution 2.16 Å R-free 0.202
6JLV Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 11 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.22 Å R-free 0.156
6JLV Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 9 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.22 Å R-free 0.156
6JMH Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 11 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.46 Å R-free 0.168
6JMH Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.46 Å R-free 0.168
6JMW Structure of the Chromium Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–457（457 aa）
Not recorded BW9 Chromium Protoporphyrin IX × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.85 Å R-free 0.221
6JMW Structure of the Chromium Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-03-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–457（457 aa）
Not recorded BW9 Chromium Protoporphyrin IX × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.85 Å R-free 0.221
6JO1 Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine Deposited 2019-03-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BWX (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 150 uM N-(S)-Ibuprofenoyl-L-Phenylalanine
Resolution 2.10 Å R-free 0.241
6JO1 Structure of the CYP102A1 Haem Domain with N-(S)-Ibuprofenoyl-L-Phenylalanine Deposited 2019-03-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 BWX (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 150 uM N-(S)-Ibuprofenoyl-L-Phenylalanine
Resolution 2.10 Å R-free 0.241
6JS8 Structure of the CYP102A1 Haem Domain with N-Dehydroabietoyl-L-Tryptophan Deposited 2019-04-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 C5R (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Dehydroabietoyl-L-Tryptophan
Resolution 1.36 Å R-free 0.159
6JS8 Structure of the CYP102A1 Haem Domain with N-Dehydroabietoyl-L-Tryptophan Deposited 2019-04-07 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 C5R (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Dehydroabietoyl-L-Tryptophan
Resolution 1.36 Å R-free 0.159
6JVC Structure of the Cobalt Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-04-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 10 COH PROTOPORPHYRIN IX CONTAINING CO × 1 DMS DIMETHYL SULFOXIDE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.75 Å R-free 0.220
6JVC Structure of the Cobalt Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-04-16 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–456（456 aa）
Not recorded WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 GOL GLYCEROL × 12 COH PROTOPORPHYRIN IX CONTAINING CO × 1 DMS DIMETHYL SULFOXIDE × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.75 Å R-free 0.220
6JZS Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan in complex with Pyridine Deposited 2019-05-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–457（457 aa）
Not recorded 0PY pyridine × 1 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 MNH MANGANESE PROTOPORPHYRIN IX × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 125 uM N-Abietoyl-L-Tryptophan, 100 uM Pyridine
Resolution 1.68 Å R-free 0.209
6JZS Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan in complex with Pyridine Deposited 2019-05-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 1–457（457 aa）
Not recorded 0PY pyridine × 2 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 MNH MANGANESE PROTOPORPHYRIN IX × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 125 uM N-Abietoyl-L-Tryptophan, 100 uM Pyridine
Resolution 1.68 Å R-free 0.209
6K3Q Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine Deposited 2019-05-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 D0F (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM (3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 2.06 Å R-free 0.265
6K3Q Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine Deposited 2019-05-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 D0F (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM (3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 2.06 Å R-free 0.265
6K58 Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine Deposited 2019-05-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；277 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine
Resolution 1.41 Å R-free 0.178
6K58 Structure of the CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine Deposited 2019-05-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；277 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine
Resolution 1.41 Å R-free 0.178
6K9S Structure of the Carbonylruthenium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-06-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded RUR [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium × 1 CMO CARBON MONOXIDE × 1 GOL GLYCEROL × 6 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl. 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.55 Å R-free 0.205
6K9S Structure of the Carbonylruthenium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Deposited 2019-06-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded RUR [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium × 1 CMO CARBON MONOXIDE × 1 GOL GLYCEROL × 7 WAA (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl. 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan
Resolution 1.55 Å R-free 0.205
6L1A Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine Deposited 2019-09-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 3 OPF (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM N-heptanoyl-L-prolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.84 Å R-free 0.226
6L1A Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine Deposited 2019-09-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 OPF (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM N-heptanoyl-L-prolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.84 Å R-free 0.226
6L1B Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine Deposited 2019-09-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 5 YIC (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.74 Å R-free 0.203
6L1B Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine Deposited 2019-09-28 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 4 YIC (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.74 Å R-free 0.203
6LY4 The crystal structure of the BM3 mutant LG-23 in complex with testosterone Deposited 2020-02-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–457（455 aa）
Mutation：R47W/S72W/F77Y/V78L/F81I/A82L/F87G/T88S/M17T/M185Q/L188Q/I209T/A328G/A330W TES TESTOSTERONE × 1 IMD IMIDAZOLE × 1 EDO 1,2-ETHANEDIOL × 7 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289.15 K；10% w/v PEG 20000, 20% v/v PEG MME 550, 0.03 M of each ethylene glycol (0.3M diethyleneglycol, 0.3M triethyleneglycol, 0.3M tetraethyleneglycol, 0.3 M pentaethyleneglycol), 0.1M MES/imidazole pH 6.5
Resolution 1.68 Å R-free 0.189
7CKN Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine Deposited 2020-07-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 G4O propan-2-amine × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM Isopropylamine
Resolution 1.55 Å R-free 0.199
7CKN Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine Deposited 2020-07-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 G4O propan-2-amine × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM Isopropylamine
Resolution 1.55 Å R-free 0.199
7CON Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with n-Propylamine Deposited 2020-08-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 3CN 3-AMINOPROPANE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 GOL GLYCEROL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM n-Propylamine
Resolution 1.46 Å R-free 0.188
7CON Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with n-Propylamine Deposited 2020-08-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 3CN 3-AMINOPROPANE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 GOL GLYCEROL × 9 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine, 500 uM n-Propylamine
Resolution 1.46 Å R-free 0.188
7COO Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine Deposited 2020-08-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HAI CYCLOHEXYLAMMONIUM ION × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 500 uM Cyclohexylamine
Resolution 1.49 Å R-free 0.178
7COO Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine Deposited 2020-08-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HAI CYCLOHEXYLAMMONIUM ION × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 500 uM Cyclohexylamine
Resolution 1.49 Å R-free 0.178
7CP8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine Deposited 2020-08-06 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 RM1 N-METHYL-1(R)-AMINOINDAN × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-1-Indanylamine
Resolution 1.68 Å R-free 0.213
7CP8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine Deposited 2020-08-06 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 RM1 N-METHYL-1(R)-AMINOINDAN × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-1-Indanylamine
Resolution 1.68 Å R-free 0.213
7CVR Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine Deposited 2020-08-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 STQ (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM Cyclohexylamine
Resolution 1.60 Å R-free 0.238
7CVR Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine Deposited 2020-08-26 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 STQ (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM Cyclohexylamine
Resolution 1.60 Å R-free 0.238
7CX6 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine Deposited 2020-09-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 QSC (1R)-1-phenylethanamine × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-(+)-1-Phenylethylamine
Resolution 1.69 Å R-free 0.198
7CX6 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine Deposited 2020-09-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 QSC (1R)-1-phenylethanamine × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-(+)-1-Phenylethylamine
Resolution 1.69 Å R-free 0.198
7CX8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine Deposited 2020-09-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine × 1 STQ (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine × 1 GOL GLYCEROL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-1-Tetralylamine
Resolution 1.70 Å R-free 0.217
7CX8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine Deposited 2020-09-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 GKX (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid × 1 1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine × 1 STQ (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine × 1 GOL GLYCEROL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-(5-Cyclohexyl)valeroyl-L-phenylalanine, 1 mM (R)-1-Tetralylamine
Resolution 1.70 Å R-free 0.217
7CZI Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine Deposited 2020-09-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 125 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine
Resolution 1.64 Å R-free 0.215
7CZI Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine Deposited 2020-09-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 G56 (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 125 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine
Resolution 1.64 Å R-free 0.215
7D0T Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine Deposited 2020-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 GQR (1~{S})-2,3-dihydro-1~{H}-inden-1-amine × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM (S)-1-Indanylamine
Resolution 1.74 Å R-free 0.226
7D0T Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine Deposited 2020-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 GQR (1~{S})-2,3-dihydro-1~{H}-inden-1-amine × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM (S)-1-Indanylamine
Resolution 1.74 Å R-free 0.226
7D0U Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine Deposited 2020-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 NEH ETHANAMINE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-enanthyl-L-prolyl-L-phenylalanine, 0.5 mM Ethylamine
Resolution 1.68 Å R-free 0.214
7D0U Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine Deposited 2020-09-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 NEH ETHANAMINE × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-enanthyl-L-prolyl-L-phenylalanine, 0.5 mM Ethylamine
Resolution 1.68 Å R-free 0.214
7D1F Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Methylamine Deposited 2020-09-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 NME METHYLAMINE × 1 GOL GLYCEROL × 9 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Enanthyl-L-prolyl-L-phenylalanine, 500 uM Methylamine
Resolution 1.45 Å R-free 0.174
7D1F Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Methylamine Deposited 2020-09-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 NME METHYLAMINE × 1 GOL GLYCEROL × 11 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Enanthyl-L-prolyl-L-phenylalanine, 500 uM Methylamine
Resolution 1.45 Å R-free 0.174
7E46 Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine Deposited 2021-02-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 98B (1S)-1-phenylethanamine × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM (S)-(-)-1-Phenylethylamine
Resolution 1.91 Å R-free 0.271
7E46 Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine Deposited 2021-02-10 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZP6 (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid × 1 98B (1S)-1-phenylethanamine × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM (S)-(-)-1-Phenylethylamine
Resolution 1.91 Å R-free 0.271
7EGN Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Deposited 2021-03-24 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A Mutation：F87A HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 2 HOA HYDROXYAMINE × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.1M Tris, 0.2M MgCl2, 27% PEG 3350
Resolution 2.70 Å R-free 0.245
7W97 Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine Deposited 2021-12-09 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 1–456（456 aa）
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 8PD (2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid × 2 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；9%(w/v) PEG8000, 59 mM Magnesium Chloride, 74 mM Tris-HCl, 128 uM N-Hexadecanoyl-L-Homoserine, 1.3%(v/v) Methanol
Resolution 1.40 Å R-free 0.177
7W9D Crystal Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine Deposited 2021-12-09 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 1–456（456 aa）
Chain B 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 2 8PD (2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid × 2 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；277 K；7.8%(w/v) PEG8000, 60 mM Magnesium Chloride, 74 mM Tris-HCl, 150 uM N-Hexadecanoyl-L-Homoserine, 1.5%(v/v) Methanol
Resolution 1.55 Å R-free 0.186
7W9J Crystal Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 (P450BM3) Heme Domain with N-Dodecanoyl-L-Homoserine Lactone Deposited 2021-12-09 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 1–456（456 aa）
Chain B 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 2 EWM N-[(3S)-2-oxooxolan-3-yl]dodecanamide × 2 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；277 K；8.5%(w/v)PEG8000, 60 mM Magnesium Chloride, 75 mM Tris-HCl, 250 uM N-Dodecanoyl-L-Homoserine Lactone, 1%(v/v) Methanol
Resolution 1.75 Å R-free 0.210
7WY1 Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styerene Deposited 2022-02-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl
Resolution 1.60 Å R-free 0.183
7WY1 Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styerene Deposited 2022-02-15 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded MI9 Oxomolybdenum Mesoporphyrin IX × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 SOR sorbitol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；293 K；PEG8000, Magnesium Chloride, Tris-HCl
Resolution 1.60 Å R-free 0.183
7XZK Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine Deposited 2022-06-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 I8F (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) methanol, 0.1mM (3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.54 Å R-free 0.242
7XZK Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine Deposited 2022-06-02 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 I8F (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.9；293 K；Tris-HCl, 0.1% (v/v) methanol, 0.1mM (3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000
Resolution 1.54 Å R-free 0.242
7Y0P Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-cresol and hydroxylamine Deposited 2022-06-06 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：A82T, F87A, I263L, T268V Mutation：A82T, F87A, I263L, T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 4 PCR P-CRESOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 1.99 Å R-free 0.203
7Y0Q Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with p-toluidine Deposited 2022-06-06 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：A82T, F87A, I263L, T268V Mutation：A82T, F87A, I263L, T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 2 4MN 4-METHYLANILINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 2.31 Å R-free 0.262
7Y0R Crystal structure of the P450 BM3 heme domain mutant F87L/V78S/A184V in complex with N-imidazolyl-hexanoyl-L-phenylalanine, p-toluidine and hydroxylamine Deposited 2022-06-06 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：V78S, F87L, A184V Mutation：V78S, F87L, A184V HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 4 4MN 4-METHYLANILINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 2.09 Å R-free 0.241
7Y0S Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-tyrosyl-L-tyrosine and hydroxylamine Deposited 2022-06-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A Mutation：F87A HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 2.06 Å R-free 0.228
7Y0T Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanyl-L-phenylalanine Deposited 2022-06-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A Mutation：F87A HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 1.89 Å R-free 0.198
7Y0U Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanyl-L-phenylalanine and hydroxylamine Deposited 2022-06-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A Mutation：F87A HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38 M MgCl2, 0.1 M Tris 8.5, 12-18%PEG 3350
Resolution 2.00 Å R-free 0.226
7Y9J Crystal structure of P450 BM3-TMK from Bacillus megaterium in complex with 5-nitro-1,2-benzisoxazole Deposited 2022-06-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–465（463 aa）
Mutation：E5K,L76Y,F88G,T439K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；25-30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES, pH 7.5
Resolution 1.83 Å R-free 0.232
7Y9J Crystal structure of P450 BM3-TMK from Bacillus megaterium in complex with 5-nitro-1,2-benzisoxazole Deposited 2022-06-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–465（463 aa）
Mutation：E5K,L76Y,F88G,T439K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 H5J 5-nitro-1,2-benzoxazole × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；25-30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES, pH 7.5
Resolution 1.83 Å R-free 0.232
7Y9K Crystal structure of P450 BM3-TMK from Bacillus megaterium Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–465（463 aa）
Mutation：E5K,L76Y,F88G,T439K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES pH 7.5
Resolution 2.23 Å R-free 0.208
7Y9K Crystal structure of P450 BM3-TMK from Bacillus megaterium Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–465（463 aa）
Mutation：E5K,L76Y,F88G,T439K HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES pH 7.5
Resolution 2.23 Å R-free 0.208
7Y9L Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–458（456 aa）
Mutation：A82F,A328F 6VP 5-nitro-2-oxidanyl-benzenecarbonitrile × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；25-30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES, pH 7.5
Resolution 1.76 Å R-free 0.203
7Y9L Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–458（456 aa）
Mutation：A82F,A328F 6VP 5-nitro-2-oxidanyl-benzenecarbonitrile × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；25-30% PEG 3350, 0.1 M MgCl2, 0.1 M HEPES, pH 7.5
Resolution 1.76 Å R-free 0.203
7Y9M Crystal structure of P450 BM3-2F from Bacillus megaterium Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–458（456 aa）
Mutation：A83F,A329F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；298 K；25-30% PEG 3350, 0.1M MgCl2, 0.1M HEPES, pH 7.5
Resolution 2.16 Å R-free 0.215
7Y9M Crystal structure of P450 BM3-2F from Bacillus megaterium Deposited 2022-06-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–458（456 aa）
Mutation：A83F,A329F HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.9；298 K；25-30% PEG 3350, 0.1M MgCl2, 0.1M HEPES, pH 7.5
Resolution 2.16 Å R-free 0.215
7YD9 Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：F87G,A184V,T268V,A328V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 HOA HYDROXYAMINE × 1 MBN TOLUENE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.75 Å R-free 0.226
7YD9 Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：F87G,A184V,T268V,A328V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 HOA HYDROXYAMINE × 1 MBN TOLUENE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.75 Å R-free 0.226
7YDA Crystal structure of the P450 BM3 heme domain mutant F87V/T268V/A184V in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：F87V,A184V,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 HOA HYDROXYAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.56 Å R-free 0.198
7YDA Crystal structure of the P450 BM3 heme domain mutant F87V/T268V/A184V in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：F87V,A184V,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 HOA HYDROXYAMINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.56 Å R-free 0.198
7YDB Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,ethylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：F87V,T268I HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PYJ PHENYLETHANE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.47 Å R-free 0.192
7YDB Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,ethylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：F87V,T268I HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PYJ PHENYLETHANE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.47 Å R-free 0.192
7YDC Crystal structure of the P450 BM3 heme domain mutant F87L/T268V/V78C in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：V78C,F87L,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.61 Å R-free 0.191
7YDC Crystal structure of the P450 BM3 heme domain mutant F87L/T268V/V78C in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：V78C,F87L,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.61 Å R-free 0.191
7YDD Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,propylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：V78I,F87A,T268P/ HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 3H0 propylbenzene × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.66 Å R-free 0.193
7YDD Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,propylbenzene and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：V78I,F87A,T268P/ HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 3H0 propylbenzene × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.66 Å R-free 0.193
7YDE Crystal structure of the P450 BM3 heme domain mutant F87T/T268V/I263V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：F87T,I263V,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.79 Å R-free 0.192
7YDE Crystal structure of the P450 BM3 heme domain mutant F87T/T268V/I263V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：F87T,I263V,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.79 Å R-free 0.192
7YDL Crystal structure of the P450 BM3 heme domain mutant F87A/T268I/A184V/A82T in complex with N-imidazolyl-hexanoyl-L-phenylalanine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：A82T,F87A,A184V,T268I HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M magnesium formate dihydrate, 0.2 M Magnesium chloride hexahydrate, 15% PEG3350
Resolution 1.58 Å R-free 0.200
7YDL Crystal structure of the P450 BM3 heme domain mutant F87A/T268I/A184V/A82T in complex with N-imidazolyl-hexanoyl-L-phenylalanine Deposited 2022-07-04 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：A82T,F87A,A184V,T268I HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M magnesium formate dihydrate, 0.2 M Magnesium chloride hexahydrate, 15% PEG3350
Resolution 1.58 Å R-free 0.200
7YFT Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine, indane and hydroxylamine Deposited 2022-07-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：A82C,F87A,L181M,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 16N 2,3-dihydro-1H-indene × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 2.00 Å R-free 0.266
7YFT Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine, indane and hydroxylamine Deposited 2022-07-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：A82C,F87A,L181M,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 16N 2,3-dihydro-1H-indene × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 2.00 Å R-free 0.266
7YJD Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-19 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 1–456（456 aa）
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 1.90 Å R-free 0.212
7YJE Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and acetate ion Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.85 Å R-free 0.186
7YJE Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and acetate ion Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IC6 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.85 Å R-free 0.186
7YJF Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.51 Å R-free 0.203
7YJF Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.51 Å R-free 0.203
7YJG Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.68 Å R-free 0.192
7YJG Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HOA HYDROXYAMINE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.68 Å R-free 0.192
7YJH Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Not recorded HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.79 Å R-free 0.207
7YJH Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine Deposited 2022-07-20 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Not recorded HOA HYDROXYAMINE × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IRV (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350
Resolution 1.79 Å R-free 0.207
8DME CYP102A1 in Open Conformation Deposited 2022-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 4–1049（1046 aa）
Chain B 4–1049（1046 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 2 FMN FLAVIN MONONUCLEOTIDE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 SO4 SULFATE ION × 6 PG4 TETRAETHYLENE GLYCOL × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4；Fresh prepare sodium phosphate (50mM) + potassium chloride (150mM), pH7.4 and filter with 0.22um filters.
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 6.50 Å
8DMG CYP102A1 in Closed Conformation Deposited 2022-07-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–1049（1049 aa）
Chain B 1–1049（1049 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole × 2 FMN FLAVIN MONONUCLEOTIDE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 SO4 SULFATE ION × 6 PG4 TETRAETHYLENE GLYCOL × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.4；Fresh prepare sodium phosphate (50mM) + potassium chloride (150mM), pH7.4 and filter with 0.22um filters.
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 4.40 Å
8JC3 Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-N-C4-Phe and hydroxylamine Deposited 2023-05-10 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A,T268V Mutation：F87A,T268V HEM PROTOPORPHYRIN IX CONTAINING FE × 2 HOA HYDROXYAMINE × 2 LXO 4-(pyridin-4-ylamino)butanoic acid × 4 PHE PHENYLALANINE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 1.82 Å R-free 0.212
8JC4 Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-Pid-Phe and hydroxylamine Deposited 2023-05-10 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 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A,T268V Mutation：F87A,T268V HOA HYDROXYAMINE × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 UCH 1-pyridin-4-ylpiperidine-4-carboxylic acid × 4 PHE PHENYLALANINE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350
Resolution 2.64 Å R-free 0.280
8Q2F Cytochrome P450 BM3 aMOx-A heme domain Deposited 2023-08-02 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 1–464（464 aa）
Chain B 1–464（464 aa）
Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; HEM PROTOPORPHYRIN IX CONTAINING FE × 2 GOL GLYCEROL × 6 ACT ACETATE ION × 6 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；reservoir solution: 2.4 M ammonium sulfate, 0.1 M MES pH 5.5, 5 mM magnesium acetate; protein solution: 9 mg/ml in 20 mM Tris pH 7.5, 200 mM NaCl; drop size: 200 nl protein + 100 nl reservoir
Resolution 3.43 Å R-free 0.226
8Q2F Cytochrome P450 BM3 aMOx-A heme domain Deposited 2023-08-02 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 C 1–464（464 aa）
Chain D 1–464（464 aa）
Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; HEM PROTOPORPHYRIN IX CONTAINING FE × 2 GOL GLYCEROL × 1 ACT ACETATE ION × 3 SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；reservoir solution: 2.4 M ammonium sulfate, 0.1 M MES pH 5.5, 5 mM magnesium acetate; protein solution: 9 mg/ml in 20 mM Tris pH 7.5, 200 mM NaCl; drop size: 200 nl protein + 100 nl reservoir
Resolution 3.43 Å R-free 0.226
8Q2F Cytochrome P450 BM3 aMOx-A heme domain Deposited 2023-08-02 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 E 1–464（464 aa）
Chain F 1–464（464 aa）
Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; Mutation：;A44M, S72H, M77E, A78I, A82C, A87A, T88L, S89V, P142A, I174V, T175I, A184V, M212F, S226R, D232C, H236Q, E252G, Y256D, T269L, A290V, G315D, A328S, L353V, I366V, T372M, T436H ; HEM PROTOPORPHYRIN IX CONTAINING FE × 2 GOL GLYCEROL × 6 ACT ACETATE ION × 5 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；reservoir solution: 2.4 M ammonium sulfate, 0.1 M MES pH 5.5, 5 mM magnesium acetate; protein solution: 9 mg/ml in 20 mM Tris pH 7.5, 200 mM NaCl; drop size: 200 nl protein + 100 nl reservoir
Resolution 3.43 Å R-free 0.226
8QZE Heme-domain BM3 variant 21B3_F87V-A328F Deposited 2023-10-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–464（464 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M ammonium tartrate, 20% PEG 3350
Resolution 1.87 Å R-free 0.204
8QZE Heme-domain BM3 variant 21B3_F87V-A328F Deposited 2023-10-27 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–464（464 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M ammonium tartrate, 20% PEG 3350
Resolution 1.87 Å R-free 0.204
8QZF Heme-domain BM3 mutant T268E Deposited 2023-10-27 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 1–463（463 aa）
Chain B 1–463（463 aa）
Mutation：T268E Mutation：T268E HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IMD IMIDAZOLE × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；(0.2 M magnesium chloride hexahydrate, 0.1 M Tris-HCl pH 8.5, 30% PEG 4000
Resolution 1.80 Å R-free 0.196
8YAY XFEL crystal structure of the oxidized form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 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 2–456（455 aa）
Chain B 2–456（455 aa）
Mutation：F393H Mutation：F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 2 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 2 SYN ethenylbenzene × 2 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.80 Å R-free 0.211
8YAZ XFEL crystal structure of the oxidized form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.85 Å R-free 0.220
8YAZ XFEL crystal structure of the oxidized form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.85 Å R-free 0.220
8YB0 XFEL crystal structure of the reduced form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.205
8YB0 XFEL crystal structure of the reduced form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.205
8YB1 XFEL crystal structure of the reduced form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.214
8YB1 XFEL crystal structure of the reduced form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.214
8YB2 XFEL crystal structure of the oxygen-bound form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.50 Å R-free 0.208
8YB2 XFEL crystal structure of the oxygen-bound form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.50 Å R-free 0.208
8YB3 XFEL crystal structure of the oxygen-bound form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.50 Å R-free 0.206
8YB3 XFEL crystal structure of the oxygen-bound form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene Deposited 2024-02-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 GOL GLYCEROL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.50 Å R-free 0.206
9ISS Crystal Structure of Cytochrome P450BM3 III-10C1 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：R47W, T49L, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 1.46 Å R-free 0.182
9ISS Crystal Structure of Cytochrome P450BM3 III-10C1 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：R47W, T49L, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 1.46 Å R-free 0.182
9IST Crystal Structure of Cytochrome P450BM3 VI-18A12 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：P25V, R47W, T49L, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 2.27 Å R-free 0.259
9IST Crystal Structure of Cytochrome P450BM3 VI-18A12 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：P25V, R47W, T49L, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 2.27 Å R-free 0.259
9ISU Crystal Structure of Cytochrome P450BM3 V-19A14 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Mutation：P25V, R47W, T49L, Q73G, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 1.32 Å R-free 0.180
9ISU Crystal Structure of Cytochrome P450BM3 V-19A14 Mutant Heme Domain with N-Decanoyl-L-Homoserine Lactone Deposited 2024-07-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Mutation：P25V, R47W, T49L, Q73G, A74V, L188P HEM PROTOPORPHYRIN IX CONTAINING FE × 1 HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide × 1 DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；293 K；PEG 8000, Tris-HCl, magnesium chloride, N-decanoyl homoserine lactone
Resolution 1.32 Å R-free 0.180
9KGP The structure of natural P450BM3-H derived from Bacillus megaterium for catalyzing the steroid DHEA Deposited 2024-11-08 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 2–456（455 aa）
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
Resolution 1.52 Å R-free 0.227
9KGP The structure of natural P450BM3-H derived from Bacillus megaterium for catalyzing the steroid DHEA Deposited 2024-11-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
Resolution 1.52 Å R-free 0.227
9KGP The structure of natural P450BM3-H derived from Bacillus megaterium for catalyzing the steroid DHEA Deposited 2024-11-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
Resolution 1.52 Å R-free 0.227
9KT5 Synchrotron X-ray crystal structure of oxygen-bound F87A/F393H P450BM3 with decoy C7ProPhe (N-enanthyl-L-prolyl-L-phenylalanine) and substrate styrene at 2 MGy X-ray dose Deposited 2024-12-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–456（456 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 0.2 mM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.200
9KT5 Synchrotron X-ray crystal structure of oxygen-bound F87A/F393H P450BM3 with decoy C7ProPhe (N-enanthyl-L-prolyl-L-phenylalanine) and substrate styrene at 2 MGy X-ray dose Deposited 2024-12-01 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 1–456（456 aa）
Mutation：F87A,F393H HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SYN ethenylbenzene × 1 OXY OXYGEN MOLECULE × 1 D0L (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid × 1 GOL GLYCEROL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；277 K；50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 0.2 mM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene
Resolution 1.60 Å R-free 0.200
9UXZ Crystal structure of the P450BM3 triple mutant F87A/L215W/H408W from Priestia megaterium Deposited 2025-05-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–456（456 aa）
Chain B 1–456（456 aa）
Mutation：F87A,L215W,H408W Mutation：F87A,L215W,H408W HEM PROTOPORPHYRIN IX CONTAINING FE × 2 GOL GLYCEROL × 1 MOH METHANOL × 5 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.1 M Tris ph 8.5, 0.38 M MgCl2, 12-18% PEG3350
Resolution 1.70 Å R-free 0.209
9WMA Crystal structure of a P450 BM3 heme domain mutant Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 1.57 Å R-free 0.179
9WMA Crystal structure of a P450 BM3 heme domain mutant Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 IMD IMIDAZOLE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 1.57 Å R-free 0.179
9WMB crystal structure of a P450 BM3 heme domain mutant in complex with Zearalenone Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZER (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 1.80 Å R-free 0.188
9WMB crystal structure of a P450 BM3 heme domain mutant in complex with Zearalenone Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ZER (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 1.80 Å R-free 0.188
9WMC Crystal structure of a P450 BM3 heme domain mutant in complex with Alpha-Zearalanol Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 36J (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one × 1 PEG DI(HYDROXYETHYL)ETHER × 3 NI NICKEL (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 2.09 Å R-free 0.220
9WMC Crystal structure of a P450 BM3 heme domain mutant in complex with Alpha-Zearalanol Deposited 2025-09-03 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–456（455 aa）
Not recorded HEM PROTOPORPHYRIN IX CONTAINING FE × 1 36J (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 NI NICKEL (II) ION × 2 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；298 K；0.1 M TRIS 8.5; 0.2 M MgCl2; 20% PEG 3350
Resolution 2.09 Å R-free 0.220

168 other PDB entries and 310 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CPXB_BACME
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–455； UniProt 2–456 Author chain B； PDBConstruct 1–455； UniProt 2–456

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 4hgh

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4hgh
Download Download
▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id4hgh
Deposition date deposition_date2012-10-08
Structure title titleCrystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)
Keywords keywordsoxidoreductase, P450 BM3, hemoprotein, styrene epoxidation, inverted enantioselectivity, Heme binding; OXIDOREDUCTASE
Experimental Method methodX-RAY DIFFRACTION
▼

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier34.55 Å
Radius of gyration Rg (electron density) rg_electron34.10 Å
Forward intensity I(0) i0167856000.00
Molecular weight molecular_weight106090.0 kDa
Excluded volume excluded_volume133520 ų
Envelope volume envelope_volume166780 ų
Hydration-shell volume shell_volume41412 ų
Envelope diameter envelope_diameter132.2 Å
Shell Rg shell_rg39.91 Å
Envelope Rg envelope_rg34.06 Å
Shape Rg shape_rg34.09 Å
Total Rg total_rg34.56 Å
Total atoms total_atoms7471
Residues n_residues910
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
▼

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax119.1 Å
Rg (real space) rg_real34.70 Å
Rg uncertainty (real space) rg_real_error1.02 Å
I(0) (real space) i0_real1.6790e+08
I(0) uncertainty (real space) i0_real_error2.9810e+06
Rg (reciprocal space) rg_reciprocal34.61 Å
I(0) (reciprocal space) i0_reciprocal167800000.0000
Solution quality estimate total_estimate0.8552
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary36.2 Å
Skewness Skewness skewness0.470
Kurtosis Kurtosis kurtosis-0.348
Angular range angular_range— – 0.2300 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha37440000.0000
Real-space data points n_real_points47
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.753; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.949; Smooth: 0.904
▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (7)

▼

7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd4hgha_
Class classa — All alpha proteins
Fold Fold folda.104 — Cytochrome P450
Superfamily Superfamily superfamilya.104.1 — Cytochrome P450
Family Family familya.104.1.1 — Cytochrome P450
Domain ID domain_idd4hghb_
Class classa — All alpha proteins
Fold Fold folda.104 — Cytochrome P450
Superfamily Superfamily superfamilya.104.1 — Cytochrome P450
Family Family familya.104.1.1 — Cytochrome P450

CATH v4.4 (2 domains)

Domain ID domain_id4hghA00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology630 — Cytochrome p450
Homologous superfamily homologous superfamily10 — Cytochrome P450
Domain ID domain_id4hghB00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology630 — Cytochrome p450
Homologous superfamily homologous superfamily10 — Cytochrome P450
▶

8. Citations (2)

▶

9. Files and Curves (10)