Bifunctional P-450/NADPH-P450 reductase
Bacillus megaterium
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 659–1049 | 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 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 659–1049 | 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 |
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 4DQK | 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 |
| 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 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-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 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-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 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-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 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-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 |
| 4HGH Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I) Deposited 2012-10-08 | 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
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 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 |
| 4HGH Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I) Deposited 2012-10-08 | 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
2–456（455 aa）
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 |
| 4HGI Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset II) Deposited 2012-10-08 | 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
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 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-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 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-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 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-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 1–391； UniProt 659–1049 Author chain B； PDBConstruct 1–391； UniProt 659–1049 |
