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7n14

Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4

Method: X-RAY DIFFRACTION Dmax: 67.0 Å Quality: EXCELLENT
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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Cytochrome P450

Rhodopseudomonas palustris (strain HaA2)

UniProt Q2IU02

当前结构中的状态

Assembly 聚集状态 构建体 突变与修饰 配体、离子与共同组分 实验方法与环境 结构质量
1 蛋白单体 单体 蛋白 × 1 PDB 声明：monomeric（1） 与蛋白拷贝数一致 链 A； UniProt 1–410 未记录 ZRS 4-(1H-1,2,4-triazol-1-yl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350 分辨率 1.54 Å R-free 0.197

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB 相对当前条目 7N14 Assembly / 聚集状态 构建体 突变与修饰 配体、离子与非聚合物 实验方法与环境 结构质量
4DNZ The crystal structures of CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.5M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.60 Å R-free 0.256
4DNZ The crystal structures of CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.5M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.60 Å R-free 0.256
4DNZ The crystal structures of CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.5M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.60 Å R-free 0.256
4DNZ The crystal structures of CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.5M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.60 Å R-free 0.256
4DO1 The crystal structures of 4-methoxybenzoate bound CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.45M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.189
4DO1 The crystal structures of 4-methoxybenzoate bound CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.45M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.189
4DO1 The crystal structures of 4-methoxybenzoate bound CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.45M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.189
4DO1 The crystal structures of 4-methoxybenzoate bound CYP199A4 提交 2012-02-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-Tris, 1.45M ammonium sulfate, 0.1M sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.189
4EGM The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.5M Sodium fluoride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.91 Å R-free 0.249
4EGM The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.5M Sodium fluoride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.91 Å R-free 0.249
4EGM The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.5M Sodium fluoride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.91 Å R-free 0.249
4EGM The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.5M Sodium fluoride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.91 Å R-free 0.249
4EGN The X-ray crystal structure of CYP199A4 in complex with veratric acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 TWO 3,4-dimethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 30%(w/v) 1,5-Diaminopentane dihydrochloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.207
4EGN The X-ray crystal structure of CYP199A4 in complex with veratric acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 TWO 3,4-dimethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 30%(w/v) 1,5-Diaminopentane dihydrochloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.207
4EGN The X-ray crystal structure of CYP199A4 in complex with veratric acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 TWO 3,4-dimethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 30%(w/v) 1,5-Diaminopentane dihydrochloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.207
4EGN The X-ray crystal structure of CYP199A4 in complex with veratric acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 TWO 3,4-dimethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 30%(w/v) 1,5-Diaminopentane dihydrochloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 2.00 Å R-free 0.207
4EGO The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1F1 1H-indole-6-carboxylic acid × 3 SO4 SULFATE ION × 2 GOL GLYCEROL × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 1.0M Sodium iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 1.76 Å R-free 0.214
4EGO The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1F1 1H-indole-6-carboxylic acid × 2 SO4 SULFATE ION × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 1.0M Sodium iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 1.76 Å R-free 0.214
4EGO The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1F1 1H-indole-6-carboxylic acid × 2 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 1.0M Sodium iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 1.76 Å R-free 0.214
4EGO The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 1F1 1H-indole-6-carboxylic acid × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 1.0M Sodium iodide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 1.76 Å R-free 0.214
4EGP The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FIV naphthalene-2-carboxylic acid × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.1M CoCl2, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 3.00 Å R-free 0.287
4EGP The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid 提交 2012-03-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FIV naphthalene-2-carboxylic acid × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.1M Bis-tris, 1.45M (NH4)2SO4, 0.1M NaCl, 0.1M CoCl2, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
分辨率 3.00 Å R-free 0.287
5KDB The crystal structure of 4-isopropylbenzoate-bound CYP199A4 提交 2016-06-07 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4IA 4-propan-2-ylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.2M Magnesium acetate PEG 3350 - 23% w/v 0.1M Bis-Tris, pH 5.5
分辨率 1.64 Å R-free 0.186
5KDY The crystal structure of the D251N mutant of CYP199A4 in complex with 4-methoxybenzoate 提交 2016-06-08 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
突变：D252N HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；0.2M Magnesium acetate PEG 3350 - 20% w/v Bis Tris 0.1M - pH 5.25
分辨率 1.59 Å R-free 0.248
5KDZ The crystal structure of the T252A mutant of CYP199A4 in complex with 4-methoxybenzoate 提交 2016-06-08 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
突变：T253A ANN 4-METHOXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；0.2M Magnesium acetate PEG 3350, 23% w/v 0.1M Bis-Tris, pH 5.25
分辨率 1.42 Å R-free 0.177
5KT1 The crystal structure of 4-methylthiobenzoate-bound CYP199A4 提交 2016-07-11 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 4MI 4-methylsulfanylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.2M Magnesium acetate PEG 3350 - 23% w/v Bis-Tris 0.1M - pH 5.5
分辨率 2.02 Å R-free 0.223
5U6T The crystal structure of 4-ethoxybenzoate-bound CYP199A4 提交 2016-12-08 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa） 片段：UNP residues 18-410
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 81J 4-ethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.75；289.15 K；PEG 3350: 29% w/v MgAc: 0.2M Bis-Tris pH 5.75, 0.1M 1mM 4-ethoxybenzoic acid in 35mg/mL protein
分辨率 1.94 Å R-free 0.184
5U6U The crystal structure of 4-ethylthiobenzoate-bound CYP199A4 提交 2016-12-08 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa） 片段：UNP residues 18-410
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 81M 4-(ethylsulfanyl)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；0.2M MgAc 0.1M Bis-Tris, pH 5.25. PEG 3350 23% w/v. 1mM 4-ethylthiobenzoic acid substrate in protein sample
分辨率 1.79 Å R-free 0.202
5U6W The crystal structure of 4-methylaminobenzoate-bound CYP199A4 提交 2016-12-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa） 片段：UNP residues 18-410
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 81P 4-(methylamino)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.2M MgAc Bis-Tris 0.1M, pH 5.5 PEG 3350, 23 % w/v. 1mM 4-methylaminobenzoic acid in protein sample.
分辨率 2.64 Å R-free 0.261
5UVB The crystal structure of 4-cyclopropylbenzoate-bound CYP199A4 提交 2017-02-20 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa） 片段：UNP residues 18-410
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 8QM 4-cyclopropylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；298.15 K；23% PEG3350 w/v, 50mM Bis-Tris, pH 5.0, MgAc, 0.2M
分辨率 1.54 Å R-free 0.179
5YQA The crystal structure of CYP199A4 binding with 4-n-Propyl benzoic acid 提交 2017-11-06 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZU 4-propylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.25M NaCl, 1.5M (NH4)2SO4, 0.1M Bis-Tris, pH 8.0
分辨率 1.38 Å R-free 0.196
5YQH The crystal structure of CYP199A4 binding with 4-n-Propyl benzoic acid 提交 2017-11-06 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZX 4-methoxybenzamide × 3 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 6 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.25M NaCl, 1.5M (NH4)2SO4, 0.1M Bis-Tris, pH 8.0
分辨率 2.30 Å R-free 0.237
5YQH The crystal structure of CYP199A4 binding with 4-n-Propyl benzoic acid 提交 2017-11-06 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZX 4-methoxybenzamide × 3 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.25M NaCl, 1.5M (NH4)2SO4, 0.1M Bis-Tris, pH 8.0
分辨率 2.30 Å R-free 0.237
5YQH The crystal structure of CYP199A4 binding with 4-n-Propyl benzoic acid 提交 2017-11-06 配体/离子不同 实验环境不同 结构质量不同 Assembly 3 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 C 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZX 4-methoxybenzamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.25M NaCl, 1.5M (NH4)2SO4, 0.1M Bis-Tris, pH 8.0
分辨率 2.30 Å R-free 0.237
5YQH The crystal structure of CYP199A4 binding with 4-n-Propyl benzoic acid 提交 2017-11-06 配体/离子不同 实验环境不同 结构质量不同 Assembly 4 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 D 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZX 4-methoxybenzamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.25M NaCl, 1.5M (NH4)2SO4, 0.1M Bis-Tris, pH 8.0
分辨率 2.30 Å R-free 0.237
6C2D The crystal structure of 4-cyclohexylbenzoate-bound CYP199A4 提交 2018-01-08 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EH1 4-cyclohexylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；PEG 3350, 23 % w/v Bis-Tris, 0.1M, pH 5.25 MgAc, 0.2M
分辨率 1.79 Å R-free 0.186
6C3H The crystal structure of 4-n-heptylbenzoate-bound CYP199A4 提交 2018-01-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EJV 4-heptylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；McAc, 0.2M Bis-Tris, 0.1M, pH 5.5 PEG-3350, 26 % w/v
分辨率 1.71 Å R-free 0.211
6C3J The crystal structure of 4-(thiophen-3-yl)benzoate-bound CYP199A4 提交 2018-01-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 EJD 4-(thiophen-3-yl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.2M MgAc 0.1M Bis-Tris, pH 5.5 23 % w/v PEG-3350
分辨率 1.66 Å R-free 0.195
6OOW The crystal structure of 4-ethylbenzoate bound to T252A mutant of CYP199A4 提交 2019-04-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.1 M Bis-Tris, pH 5.5, 23% w/v PEG3350, 0.2 M magnesium acetate tetrahydrate
分辨率 1.60 Å R-free 0.168
6OOX The crystal structure of 4-isopropylbenzoate bound to T252A mutant of CYP199A4 提交 2019-04-23 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4IA 4-propan-2-ylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；0.1 M Bis-Tris, pH 5.25, 23% w/v PEG3350, 0.2 M magnesium acetate tetrahydrate
分辨率 1.77 Å R-free 0.290
6PQ6 The crystal structure of 3-methoxybenzoate-bound CYP199A4 提交 2019-07-08 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OVM 3-methoxybenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；1:1 35-40 mg/mL protein (in 50 mM Tris-HCl, pH 7.4) + reservoir (0.2 M magnesium acetate, 100 mM Bis-Tris buffer adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350)
分辨率 1.66 Å R-free 0.185
6PQD The crystal structure of 3-methylthiobenzoate-bound CYP199A4 提交 2019-07-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 OVP 3-(methylsulfanyl)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；1:1 35-40 mg/mL CYP199A4 (in 50 mM Tris-HCl, pH 7.4) + reservoir (0.2 M magnesium acetate, 100 mM Bis-Tris buffer adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350)
分辨率 1.89 Å R-free 0.200
6PQS The crystal structure of 4-methylbenzoate-bound CYP199A4 提交 2019-07-10 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4MA 4-METHYLBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350
分辨率 1.60 Å R-free 0.194
6PQW The crystal structure of 3-methylbenzoate-bound CYP199A4 提交 2019-07-10 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OVV 3-methylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350
分辨率 1.68 Å R-free 0.188
6PRR The crystal structure of 3-methylaminobenzoate-bound CYP199A4 提交 2019-07-11 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；1:1 35-40 mg/mL protein (in 50 mM Tris-HCl, pH 7.4) + reservoir (0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350)
分辨率 1.67 Å R-free 0.184
6PRS The crystal structure of 3-ethoxybenzoate-bound CYP199A4 提交 2019-07-11 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 OW7 3-ethoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350
分辨率 2.37 Å R-free 0.222
6U30 The crystal structure of 4-pyridin-3-ylbenzoate-bound CYP199A4 提交 2019-08-21 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 PQM 4-(pyridin-3-yl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350
分辨率 1.66 Å R-free 0.193
6U31 The crystal structure of 4-(1H-imidazol-1-yl)benzoate-bound CYP199A4 提交 2019-08-21 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PQP 4-(1H-imidazol-1-yl)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 20-32% w/v PEG3350
分辨率 1.58 Å R-free 0.178
6U3K The crystal structure of 4-(pyridin-2-yl)benzoate-bound CYP199A4 提交 2019-08-21 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 PQS 4-(pyridin-2-yl)benzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75),20-32% w/v PEG3350
分辨率 1.80 Å R-free 0.239
6UNN The crystal structure of 4-methoxycinnamic acid-bound CYP199A4 提交 2019-10-13 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 K3Z (E)-3-(4-methoxyphenyl)acrylic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；283.15 K；1 uL protein + 1 uL reservoir solution against 500 uL reservoir solution (0.2 M magnesium acetate, 15-30% PEG-3350, 0.1 M Bis-Tris, pH 5-5.75)
分辨率 1.66 Å R-free 0.196
6VJX The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4 提交 2020-01-18 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 QZP 4-(2-methylpropyl)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；287.15 K；0.2 M magnesium acetate, 15-30% w/v PEG3350, 0.1 M Bis-Tris, pH 5-5.75
分辨率 1.79 Å R-free 0.179
6WZP The crystal structure of 4-vinylbenzoate-bound T252A mutant CYP199A4 提交 2020-05-14 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
突变：T252A CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MW7 4-ethenylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；289.15 K；0.2 M magnesium acetate, 23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.5
分辨率 1.65 Å R-free 0.250
7JW5 Crystal structure of WT-CYP199A4 in complex with 4-phenylbenzoic acid 提交 2020-08-24 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 Z7Z biphenyl-4-carboxylic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32 % w/v PEG3350
分辨率 1.53 Å R-free 0.198
7JXB The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-bound CYP199A4 提交 2020-08-27 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 VLG 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；287 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350
分辨率 1.66 Å R-free 0.166
7KCS The crystal structure of 4-vinylbenzoate-bound wild-type CYP199A4 提交 2020-10-07 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 MW7 4-ethenylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289.15 K；1 mM substrate, 0.2 M magnesium acetate tetrahydrate, 20-23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.25, 500 uL reservoir, crystals grew in 2 weeks
分辨率 1.77 Å R-free 0.237
7N60 The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant 提交 2021-06-07 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa） 片段：UNP residues 18-410
突变：S244D HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.25；289 K；0.1 M Bis-Tris, pH 5.25, 22% PEG3350, 0.2 M magnesium acetate
分辨率 1.89 Å R-free 0.264
7R8S The crystal structure of CYP199A4 bound to 4-n-propylbenzoic acid 提交 2021-06-27 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZU 4-propylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350
分辨率 1.37 Å R-free 0.186
7R8T High-resolution crystal structure of CYP199A4 bound to 4-ethylbenzoic acid 提交 2021-06-27 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350
分辨率 1.37 Å R-free 0.180
7REH Crystal structure of T252E CYP199A4 bound to 4-methoxybenzoic acid 提交 2021-07-12 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：T252E ANN 4-METHOXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 ACT ACETATE ION × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75) 20-32% w/v PEG3350
分辨率 1.54 Å R-free 0.203
7TND The crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid 提交 2022-01-20 配体/离子不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 JO4 4-phenoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350
分辨率 1.82 Å R-free 0.245
7TNF The crystal structure of F298V CYP199A4 bound to 4-phenylbenzoic acid 提交 2022-01-21 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F298V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 Z7Z biphenyl-4-carboxylic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.54 Å R-free 0.171
7TNU The crystal structure of F298V CYP199A4 bound to 4-cyclohexylbenzoic acid 提交 2022-01-21 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F298V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EH1 4-cyclohexylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.58 Å R-free 0.211
7TP5 The crystal structure of T252E CYP199A4 bound to 4-ethylthiobenzoic acid 提交 2022-01-25 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 81M 4-(ethylsulfanyl)benzoic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.66 Å R-free 0.204
7TP6 The crystal structure of T252E CYP199A4 bound to 4-methylthiobenzoic acid 提交 2022-01-25 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 4MI 4-methylsulfanylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.66 Å R-free 0.232
7TQM The crystal structure of D251N CYP199A4 bound to 4-methylthiobenzoic acid 提交 2022-01-26 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 4MI 4-methylsulfanylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.44 Å R-free 0.203
7TRT The crystal structure of CYP199A4 bound to 4-(furan-2-yl)benzoic acid 提交 2022-01-30 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 KQF 4-(furan-2-yl)benzoic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.42 Å R-free 0.172
7TRU The crystal structure of WT CYP199A4 bound to 4-(thiophen-2-yl)benzoic acid 提交 2022-01-31 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 KQR 4-(thiophen-2-yl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.45 Å R-free 0.189
7TZM The crystal structure of WT CYP199A4 bound to 4-iodobenzoic acid 提交 2022-02-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 KZ6 4-iodobenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 1.52 Å R-free 0.212
7TZN The crystal structure of WT CYP199A4 bound to 4-fluorobenzoic acid 提交 2022-02-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 1Y6 4-fluorobenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 1.84 Å R-free 0.225
7TZW The crystal structure of WT CYP199A4 bound to 4-chlorobenzoic acid 提交 2022-02-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 174 4-CHLORO-BENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. Crystals were obtained using the hanging-drop vapour diffusion method at 16 degrees C using 1.2 microlitres of protein with 1.2 microlitres of reservoir solution and equilibrated with 500 microlitres of the same reservoir solution. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 1.46 Å R-free 0.187
7TZX The crystal structure of WT CYP199A4 bound to 4-chloromethylbenzoic acid 提交 2022-02-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 L3C 4-(chloromethyl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.41 Å R-free 0.180
7TZY The crystal structure of WT CYP199A4 bound to 4-(2-bromoethyl)benzoic acid 提交 2022-02-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 L3K 4-(2-bromoethyl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.99 Å R-free 0.204
7U00 The crystal structure of WT CYP199A4 bound to 4-(2-chloroethyl)benzoic acid 提交 2022-02-17 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 L4I 4-(2-chloroethyl)benzoic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.66 Å R-free 0.200
7UDF The crystal structure of F298V CYP199A4 bound to 4-n-propylbenzoic acid 提交 2022-03-18 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F298V HEM PROTOPORPHYRIN IX CONTAINING FE × 1 8ZU 4-propylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；For crystallisation, F298V CYP199A4 was concentrated to approx. 30-40 mg mL-1 in 50 mM Tris, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 1.54 Å R-free 0.221
8D1C Crystal structure of T252E-CYP199A4 in complex with 4-(Trifluoromethoxy)benzoic acid 提交 2022-05-27 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 M4F 4-(trifluoromethoxy)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350
分辨率 1.95 Å R-free 0.234
8D39 The crystal structure of WT CYP199A4 bound to 4-benzoylbenzoic acid 提交 2022-06-01 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 QDB 4-benzoylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32% w/v polyethylene glycol (PEG) 3350
分辨率 1.27 Å R-free 0.148
8DYB The crystal structure of the T252A mutant of CYP199A4 bound to 4-methylthiobenzoic acid 提交 2022-08-03 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
突变：T252A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4MI 4-methylsulfanylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.88 Å R-free 0.262
8E5J The crystal structure of 4-n-butylbenzoic acid bound CYP199A4 提交 2022-08-22 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 18–410（393 aa）
未记录 MH0 Mesoheme × 1 HX1 4-butylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION；287.15 K；0.2 M magnesium acetate, 15-30% w/v PEG3350, 0.1 M Bis-Tris, pH 5-5.75
分辨率 2.30 Å R-free 0.222
8G35 Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-2-yl)benzoic acid 提交 2023-02-06 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 YJE 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350
分辨率 2.00 Å R-free 0.220
8G36 Crystal structure of F182L-CYP199A4 in complex with terephthalic acid 提交 2023-02-06 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182L HEM PROTOPORPHYRIN IX CONTAINING FE × 1 UB7 terephthalic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；289 K；0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350
分辨率 2.10 Å R-free 0.253
8GLY Crystal structure of T252E-CYP199A4 in complex with 4-hydroxybenzoic acid 提交 2023-03-23 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 3–410（408 aa）
突变：T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PHB P-HYDROXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350
分辨率 2.03 Å R-free 0.226
8GLZ Crystal structure of T252E-CYP199A4 in complex with 4-hydroxybenzoic acid. Crystal was initially co-crystallised with 4-methoxybenzoic acid and soaked with 4 mM hydrogen peroxide 提交 2023-03-23 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 3–410（408 aa）
突变：T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PHB P-HYDROXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350
分辨率 2.02 Å R-free 0.247
8GM1 Crystal structure of T252E-CYP199A4 in complex with 4-methoxybenzoic acid soaked with 1 mM hydrogen peroxide 提交 2023-03-24 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 3–410（408 aa）
突变：T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350
分辨率 1.85 Å R-free 0.200
8GM2 Crystal structure of T252E-CYP199A4 in complex with 4-methoxybenzoic acid soaked with 2 mM hydrogen peroxide 提交 2023-03-24 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 3–410（408 aa）
突变：T252E ANN 4-METHOXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289 K；0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350
分辨率 2.33 Å R-free 0.269
8HGB Crystal structure of the CYP199A4 mutant F182G in complex with 3-hydroxy-4-methoxybenzoic acid 提交 2022-11-14 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182G HEM PROTOPORPHYRIN IX CONTAINING FE × 1 L6X 4-methoxy-3-oxidanyl-benzoic acid × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M MgAc, 0.1 M Bis-tris 5.5, 27% PEG3350
分辨率 1.54 Å R-free 0.177
8HGC Crystal structure of the CYP199A4 mutant F182T in complex with 4-methoxybenzoic acid 提交 2022-11-14 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182T HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 3 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.2 M MgAc, 0.1 M Bis-tris 5.5, 27% PEG3350
分辨率 1.72 Å R-free 0.177
8TAW The crystal structure of T252E CYP199A4 bound to 4-(pyridin-2-yl)benzoic acid 提交 2023-06-28 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：T252E CL CHLORIDE ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 PQS 4-(pyridin-2-yl)benzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.73 Å R-free 0.185
8TAY The crystal structure of T252E CYP199A4 bound to 4-(thiophen-3-yl)benzoic acid 提交 2023-06-28 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：T252E EJD 4-(thiophen-3-yl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 2.02 Å R-free 0.223
8TNK The crystal structure of the T252E mutant of CYP199A4 bound to 4-benzylbenzoic acid 提交 2023-08-02 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：T252E IRJ 4-benzylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization conditions used were those optimized for CYP199A4 previously: 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.
分辨率 1.79 Å R-free 0.208
8VFP The crystal structure of GALQE CYP199A4 bound to 4-methylbenzoic acid 提交 2023-12-21 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：A248G, G249A, D251Q, T252E 4MA 4-METHYLBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 2.70 Å R-free 0.277
8VFR The crystal structure of 4-methylbenzoic acid-bound GALQE CYP199A4 after soaking in 10 mM H2O2 for 5 minutes 提交 2023-12-21 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：A248G, G249A, D251Q, T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4MA 4-METHYLBENZOIC ACID × 1 E5X 4-(hydroxymethyl)benzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 2.02 Å R-free 0.239
8VKF The crystal structure of wild-type CYP199A4 bound to 4-propionylbenzoic acid 提交 2024-01-09 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 LVK 4-propanoylbenzoic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.70 Å R-free 0.212
8VL0 The crystal structure of wild-type CYP199A4 bound to 4-(2-oxopropyl)benzoic acid 提交 2024-01-11 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 LVC 4-(2-oxopropyl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.84 Å R-free 0.222
8VOC The crystal structure of wild-type CYP199A4 bound to 4-trifluoromethoxybenzoic acid 提交 2024-01-15 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 M4F 4-(trifluoromethoxy)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.54 Å R-free 0.163
8VOK The crystal structure of wild-type CYP199A4 bound to 4-hydroxybenzoic acid 提交 2024-01-15 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 PHB P-HYDROXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.54 Å R-free 0.188
8VOT The crystal structure of wild-type CYP199A4 bound to 4-(hydroxymethyl)benzoic acid 提交 2024-01-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 E5X 4-(hydroxymethyl)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.53 Å R-free 0.168
9DOE The high-resolution crystal structure of WT CYP199A4 bound to 4-methoxybenzoic acid at 100 K 提交 2024-09-19 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.26 Å R-free 0.177
9DWR The crystal structure of F182AQE CYP199A4 bound to 4-methoxybenzoic acid 提交 2024-10-10 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A, D251Q, T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.80 Å R-free 0.216
9DX8 The crystal structure of F182AQE CYP199A4 bound to 4-vinylbenzoic acid 提交 2024-10-10 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A, D251Q, T252E MW7 4-ethenylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.68 Å R-free 0.169
9DX9 The crystal structure of F182AQE CYP199A4 bound to 4-t-butylbenzoic acid 提交 2024-10-10 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A, D251Q, T252E HEM PROTOPORPHYRIN IX CONTAINING FE × 1 5R0 4-~{tert}-butylbenzoic acid × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.52 Å R-free 0.166
9DXW The crystal structure of F182A CYP199A4 bound to 4-t-butylbenzoic acid 提交 2024-10-11 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 5R0 4-~{tert}-butylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 2.05 Å R-free 0.235
9DY5 The crystal structure of F182A CYP199A4 bound to 4-methylthiobenzoic acid 提交 2024-10-13 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 4MI 4-methylsulfanylbenzoic acid × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 2.50 Å R-free 0.281
9DY9 The crystal structure of F182A CYP199A4 bound to 4-methoxybenzoic acid 提交 2024-10-13 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A ANN 4-METHOXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.67 Å R-free 0.192
9DYC The crystal structure of F182A CYP199A4 bound to 4-ethylbenzoic acid 提交 2024-10-13 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A HEM PROTOPORPHYRIN IX CONTAINING FE × 1 EGM 4-ethylbenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 2.20 Å R-free 0.230
9DZR The crystal structure of F182AQE CYP199A4 bound to 4-methylthiobenzoic acid 提交 2024-10-16 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
突变：F182A, D251Q, T252E 4MI 4-methylsulfanylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.73 Å R-free 0.234
9DZR The crystal structure of F182AQE CYP199A4 bound to 4-methylthiobenzoic acid 提交 2024-10-16 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 B 1–410（410 aa）
突变：F182A, D251Q, T252E 4MI 4-methylsulfanylbenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350
分辨率 1.73 Å R-free 0.234
9MIM The 100-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 1, increasing temperature series) 提交 2024-12-13 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.37 Å R-free 0.167
9MIO The 150-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 2, increasing temperature series) 提交 2024-12-13 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.40 Å R-free 0.183
9MJE The 200-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 3, increasing temperature series) 提交 2024-12-14 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.95 Å R-free 0.190
9MJF The 150-K crystal structure of CYP199A4 bound to 4-methoxybenzoic acid (dataset 2, increasing temperature series) 提交 2024-12-15 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 ANN 4-METHOXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.50 Å R-free 0.199
9MJJ The 200-K crystal structure of CYP199A4 bound to 4-methoxybenzoic acid (dataset 3, increasing temperature series) 提交 2024-12-15 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 ANN 4-METHOXYBENZOIC ACID × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.39 Å R-free 0.178
9MJK The 300-K crystal structure of CYP199A4 bound to 4-methoxybenzoic acid (dataset 4, increasing temperature series) 提交 2024-12-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 ANN 4-METHOXYBENZOIC ACID × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 2.50 Å R-free 0.250
9PLS The 200-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 1; decreasing temperature series) 提交 2025-07-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.76 Å R-free 0.199
9PMA The 150-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 2; decreasing temperature series) 提交 2025-07-16 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.75 Å R-free 0.195
9PMC The 100-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 3; decreasing temperature series) 提交 2025-07-17 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 OW4 3-(methylamino)benzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.51 Å R-free 0.206
9ZEG The 100-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 1; increasing temperature series) 提交 2025-11-29 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 JO4 4-phenoxybenzoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.53 Å R-free 0.200
9ZEH The 150-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 2; increasing temperature series) 提交 2025-11-29 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 JO4 4-phenoxybenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.51 Å R-free 0.184
9ZEI The 200-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 3; increasing temperature series) 提交 2025-11-30 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白单体 单体；蛋白 × 1 PDB 声明：monomeric
链 A 1–410（410 aa）
未记录 JO4 4-phenoxybenzoic acid × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；289.15 K；The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350
分辨率 1.74 Å R-free 0.199

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UniProt名称 Q2IU02_RHOP2
Isoform —
PDB实体 1
链与序列区间 作者链 A； PDB构建体 1–410； UniProt 1–410

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。 链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

SAXS profile for 7n14

P(r) 距离分布 P(r) Distribution

P(r) distribution for 7n14
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2. 结构基本信息 2. Structure Basics

条目编号 entry_id7n14
沉积日期 deposition_date2021-05-26
结构标题 titleCrystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4
关键词 keywordscytochrome P450, inhibitor, triazole, OXIDOREDUCTASE-INHIBITOR complex; OXIDOREDUCTASE/INHIBITOR
实验方法 methodX-RAY DIFFRACTION
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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier21.44 Å
回转半径 Rg (电子) rg_electron20.31 Å
零角强度 I(0) i032164800.00
分子量 molecular_weight43683.0 kDa
排除体积 excluded_volume54647 ų
包络体积 envelope_volume60783 ų
水化壳体积 shell_volume24336 ų
包络直径 envelope_diameter68.8 Å
壳层 Rg shell_rg27.48 Å
包络 Rg envelope_rg20.52 Å
形状 Rg shape_rg20.29 Å
总 Rg total_rg21.25 Å
总原子数 total_atoms3085
残基数 n_residues393
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 Å−1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3
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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax67.0 Å
Rg (实空间) rg_real21.29 Å
Rg 误差 (实空间) rg_real_error0.30 Å
I(0) (实空间) i0_real3.2160e+07
I(0) 误差 (实空间) i0_real_error4.1520e+05
Rg (倒空间) rg_reciprocal21.32 Å
I(0) (倒空间) i0_reciprocal32170000.0000
解质量估计 total_estimate0.9002
解质量评级 solution_quality EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks2
主峰位置 r_peak_primary26.6 Å
偏度 Skewness skewness0.140
峰度 Kurtosis kurtosis-0.483
角度范围 angular_range— – 0.3700 Å−1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha7225000.0000
实空间数据点数 n_real_points69
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.903; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.997
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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (5)

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8. 引用文献 (1)

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9. 文件与曲线 (10)