8pp9

Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn

Method: X-RAY DIFFRACTION D_max: 86.2 Å Quality: GOOD

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Inositol-trisphosphate 3-kinase A

Homo sapiens

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 188–461	未记录	4IM scyllo-inositol 1,2,3,5-tetrakisphosphate × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 3 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ADP and 3 mM MnCl2.	分辨率 1.73 Å R-free 0.210
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 188–461	未记录	4IM scyllo-inositol 1,2,3,5-tetrakisphosphate × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 3 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ADP and 3 mM MnCl2.	分辨率 1.73 Å R-free 0.210

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 8PP9	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
1W2C Human Inositol (1,4,5) trisphosphate 3-kinase complexed with Mn2+/AMPPNP/Ins(1,4,5)P3 提交 2004-07-01	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 197–461（265 aa）片段：CATALYTIC DOMAIN, RESIDUES 197-461	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.835 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH=8, pH 8.00	分辨率 1.95 Å R-free 0.243
1W2C Human Inositol (1,4,5) trisphosphate 3-kinase complexed with Mn2+/AMPPNP/Ins(1,4,5)P3 提交 2004-07-01	构建体不同配体/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 197–461（265 aa）片段：CATALYTIC DOMAIN, RESIDUES 197-461	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.835 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH=8, pH 8.00	分辨率 1.95 Å R-free 0.243
1W2D Human Inositol (1,4,5)-trisphosphate 3-kinase complexed with Mn2+/ADP/Ins(1,3,4,5)P4 提交 2004-07-01	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 197–461（265 aa）片段：CATALYTIC DOMAIN, RESIDUES 197-461	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.82 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH 8.	分辨率 1.94 Å R-free 0.267
1W2D Human Inositol (1,4,5)-trisphosphate 3-kinase complexed with Mn2+/ADP/Ins(1,3,4,5)P4 提交 2004-07-01	构建体不同配体/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 197–461（265 aa）片段：CATALYTIC DOMAIN, RESIDUES 197-461	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.82 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH 8.	分辨率 1.94 Å R-free 0.267
1W2F Human Inositol (1,4,5)-trisphosphate 3-kinase substituted with selenomethionine 提交 2004-07-01	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 187–461（275 aa）片段：CATALYTIC DOMAIN, RESIDUES 186-461	非标准单体：是（mmCIF未提供具体位点）	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.9 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH 8.	分辨率 1.80 Å R-free 0.241
1W2F Human Inositol (1,4,5)-trisphosphate 3-kinase substituted with selenomethionine 提交 2004-07-01	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 187–461（275 aa）片段：CATALYTIC DOMAIN, RESIDUES 186-461	非标准单体：是（mmCIF未提供具体位点）	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.9 M NA CITRATE, 0.1 M NACL, 0.1 M TRIS PH 8.	分辨率 1.80 Å R-free 0.241
4UPU Crystal structure of IP3 3-K calmodulin binding region in complex with Calmodulin 提交 2014-06-18	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 48 PDB 声明：48-meric	链 B 158–183（26 aa）片段：CALMODULIN BINDING REGION, RESIDUES 158-183	未记录	CA CALCIUM ION × 120 GOL GLYCEROL × 24	X-RAY DIFFRACTION X-ray结晶条件 pH 4；29% W/V POLYETHYLENE GLYCOL 4000, 0.2 M (NH4)2SO4, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.0 AND 10 MM SPERMIDINE	分辨率 2.34 Å R-free 0.210
8PP8 Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 3IA L-scyllo-inositol 1,2,4-trisphosphate × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MnCl2.	分辨率 1.59 Å R-free 0.212
8PP8 Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-scyllo-inositol 1,2,4-trisphosphate/AMP-PNP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 3IA L-scyllo-inositol 1,2,4-trisphosphate × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MnCl2.	分辨率 1.59 Å R-free 0.212
8PPA Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-myo-inositol 1,4,6-trisphosphate/AMP-PNP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 06G D-myo-inositol 1,4,6-trisphosphate × 1 SO4 SULFATE ION × 3 MN MANGANESE (II) ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MnCl2.	分辨率 1.73 Å R-free 0.218
8PPA Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-myo-inositol 1,4,6-trisphosphate/AMP-PNP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 06G D-myo-inositol 1,4,6-trisphosphate × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MnCl2.	分辨率 1.73 Å R-free 0.218
8PPA Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-myo-inositol 1,4,6-trisphosphate/AMP-PNP/Mn 提交 2023-07-07	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 188–461（274 aa）链 B 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2 06G D-myo-inositol 1,4,6-trisphosphate × 2 SO4 SULFATE ION × 6 MN MANGANESE (II) ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MnCl2.	分辨率 1.73 Å R-free 0.218
8PPB Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-3-deoxy-myo-inositol 1,4,6-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	3I2 D-3-deoxy-myo-inositol 1,4,6-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.84 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.80 Å R-free 0.216
8PPB Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with D-3-deoxy-myo-inositol 1,4,6-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	3I2 D-3-deoxy-myo-inositol 1,4,6-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.84 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.80 Å R-free 0.216
8PPC Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-chiro-inositol 2,3,5-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	2KM L-chiro-inositol 2,3,5-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.80 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 9 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.92 Å R-free 0.219
8PPC Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with L-chiro-inositol 2,3,5-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	2KM L-chiro-inositol 2,3,5-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MN MANGANESE (II) ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.80 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 9 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.92 Å R-free 0.219
8PPD Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	SO4 SULFATE ION × 3 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 75I DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate × 1 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.83 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 10 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.77 Å R-free 0.230
8PPD Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	SO4 SULFATE ION × 4 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 75I DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate × 1 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.83 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 10 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.77 Å R-free 0.230
8PPE Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate/ADP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 7I8 DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate × 1 GOL GLYCEROL × 1 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 0.83 M sodium citrate, 0.1 M Tris pH 8.5, 0.1 M NaCl, 30 mM ligand, 3 mM ADP and 3 mM MnCl2. Cryoprotectant: Glycerol 30%.	分辨率 1.59 Å R-free 0.240
8PPE Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate/ADP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 7I8 DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate × 1 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 0.83 M sodium citrate, 0.1 M Tris pH 8.5, 0.1 M NaCl, 30 mM ligand, 3 mM ADP and 3 mM MnCl2. Cryoprotectant: Glycerol 30%.	分辨率 1.59 Å R-free 0.240
8PPF Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 6II beta-D-glucopyranosyl 1,3,4-trisphosphate × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MgCl2.	分辨率 1.85 Å R-free 0.228
8PPF Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg 提交 2023-07-07	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 188–461（274 aa）	未记录	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 6II beta-D-glucopyranosyl 1,3,4-trisphosphate × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM AMP-PNP and 3 mM MgCl2.	分辨率 1.85 Å R-free 0.228
8PPG Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction 提交 2023-07-07	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 188–461（274 aa）	未记录	SO4 SULFATE ION × 4 ADP ADENOSINE-5'-DIPHOSPHATE × 1 46I beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate × 1 MN MANGANESE (II) ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 7 mM beta-D-glucopyranosyl 1,3,4-trisphosphate (substrate), 10 mM ATP and 10 mM MnCl2.	分辨率 1.75 Å R-free 0.243
8PPG Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction 提交 2023-07-07	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 188–461（274 aa）	未记录	SO4 SULFATE ION × 5 ADP ADENOSINE-5'-DIPHOSPHATE × 1 46I beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate × 1 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 7 mM beta-D-glucopyranosyl 1,3,4-trisphosphate (substrate), 10 mM ATP and 10 mM MnCl2.	分辨率 1.75 Å R-free 0.243
8PPH Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ATP ADENOSINE-5'-TRIPHOSPHATE × 1 5AI alpha-D-glucopyranosyl 1,3,4-trisphosphate × 1 SO4 SULFATE ION × 3 MN MANGANESE (II) ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.84 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.70 Å R-free 0.231
8PPH Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.84 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.70 Å R-free 0.231
8PPI Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	69I beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 3 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.65 Å R-free 0.214
8PPI Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn 提交 2023-07-07	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 188–461（274 aa）	未记录	69I beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 4 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.81 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 18 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking 2h with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 5 mM ligand, 3 mM ATP and 3 mM MnCl2.	分辨率 1.65 Å R-free 0.214
8PPJ Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction 提交 2023-07-07	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 188–461（274 aa）	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 661 beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate × 1 SO4 SULFATE ION × 4 MN MANGANESE (II) ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.80 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 7 mM beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate (substrate), 10 mM ATP and 10 mM MnCl2.	分辨率 1.75 Å R-free 0.234
8PPJ Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction 提交 2023-07-07	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 188–461（274 aa）	未记录	ADP ADENOSINE-5'-DIPHOSPHATE × 1 661 beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate × 1 SO4 SULFATE ION × 4 MN MANGANESE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.80 M sodium citrate, 0.1M Tris pH 8.5 and 0.1 M NaCl. Protein:precipitant ratio 1:1. Protein concentration: 17 mg/ml. Protein buffer: 20 mM Tris pH 7.5, 50 mM ammonium sulfate and 2 mM DTT. Soaking overnight with 1.5 M lithium sulfate, 0.1 M Tris pH 8.5, 7 mM beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate (substrate), 10 mM ATP and 10 mM MnCl2.	分辨率 1.75 Å R-free 0.234
9QGK F-actin decorated by ITPKA 提交 2025-03-13	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 13 PDB 声明：13-meric	链 A 1–461（461 aa）链 B 1–461（461 aa）链 C 1–461（461 aa）链 D 1–461（461 aa）链 E 1–461（461 aa）	未记录	MG MAGNESIUM ION × 5 ADP ADENOSINE-5'-DIPHOSPHATE × 5	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 8 cryo-EM玻璃化条件冷冻剂 ETHANE-PROPANE	分辨率 2.97 Å

共 16 个其他 PDB 条目、31 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	IP3KA_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 6–279； UniProt 188–461 作者链 B； PDB构建体 6–279； UniProt 188–461

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

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	8pp9
沉积日期 deposition_date	2023-07-07
结构标题 title	Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn
关键词 keywords	Inositol polyphosphate, InsP, inositol kinase, IP3K, calcium, InsP3, IP3, IPK, IP3 3-K, TRANSFERASE; TRANSFERASE
实验方法 method	X-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_guinier	26.22 Å
回转半径 Rg (电子) rg_electron	25.37 Å
零角强度 I(0) i0	73853000.00
分子量 molecular_weight	62503.0 kDa
排除体积 excluded_volume	76288 Å³
包络体积 envelope_volume	94645 Å³
水化壳体积 shell_volume	30797 Å³
包络直径 envelope_diameter	88.7 Å
壳层 Rg shell_rg	32.86 Å
包络 Rg envelope_rg	25.09 Å
形状 Rg shape_rg	25.42 Å
总 Rg total_rg	25.97 Å
总原子数 total_atoms	4353
残基数 n_residues	525
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	86.2 Å
Rg (实空间) rg_real	26.14 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	7.3850e+07
I(0) 误差 (实空间) i0_real_error	9.0650e+05
Rg (倒空间) rg_reciprocal	26.16 Å
I(0) (倒空间) i0_reciprocal	73850000.0000
解质量估计 total_estimate	0.8920
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	83.3 Å
偏度 Skewness skewness	0.268
峰度 Kurtosis kurtosis	-0.350
角度范围 angular_range	— – 0.3050 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	11240000.0000
实空间数据点数 n_real_points	62
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; 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 (6)

实体 1 Entity 1 polymer

描述 description	Inositol-trisphosphate 3-kinase A
分子量 formula_weight	31877.3 kDa
EC 编号 ec_number	2.7.1.127
来源方法 src_method	man
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	4834

GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

实体 2 Entity 2 non-polymer

描述 description	scyllo-inositol 1,2,3,5-tetrakisphosphate
分子量 formula_weight	500.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 3 Entity 3 non-polymer

描述 description	ADENOSINE-5'-DIPHOSPHATE
分子量 formula_weight	427.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 4 Entity 4 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 5 Entity 5 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 6 Entity 6 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	424

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8. 引用文献 (1)

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晶胞边长 a length_a	72.504 Å
晶胞边长 b length_b	97.509 Å
晶胞边长 c length_c	191.487 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	1.730 Å
最低分辨率 resolution_low	58.180 Å
R 因子 r_factor	0.1946
R_work r_work	0.1938
R_free r_free	0.2099

fit	/app/data/saxs_computation/pp/8pp9/8pp9.fit
pddf	/app/data/pr_computation/pp/8pp9/8pp9.pr.out
profile	/app/data/saxs_computation/pp/8pp9/8pp9.dat