SAXSdb — 4raq

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

Hypoxanthine-guanine phosphoribosyltransferase

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	蛋白同源多聚体同源多聚体蛋白 × 4 PDB 声明：tetrameric（4）与蛋白拷贝数一致	链 A； UniProt 2–218 链 B； UniProt 2–218 链 C； UniProt 2–218 链 D； UniProt 2–218	未记录	3L8 [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 7.5；0.2 M calcium acetate, 0.1 M Tris-HCl, pH 7.5, 20% PEG3000, VAPOR DIFFUSION, HANGING DROP	分辨率 2.53 Å R-free 0.269

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 4RAQ	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
1BZY HUMAN HGPRTASE WITH TRANSITION STATE INHIBITOR 提交 1998-11-05	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–217（217 aa）链 B 1–217（217 aa）链 C 1–217（217 aa）链 D 1–217（217 aa）	未记录	MG MAGNESIUM ION × 8 IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER × 4 POP PYROPHOSPHATE 2- × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 4.6；pH 4.6	分辨率 2.00 Å R-free 0.249
1D6N TERNARY COMPLEX STRUCTURE OF HUMAN HGPRTASE, PRPP, MG2+, AND THE INHIBITOR HPP REVEALS THE INVOLVEMENT OF THE FLEXIBLE LOOP IN SUBSTRATE BINDING 提交 1999-10-14	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 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 4–217（214 aa）链 B 4–217（214 aa）	突变：K68A 突变：K68A	MG MAGNESIUM ION × 2 PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL × 2 PRP 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；pH 7.50	分辨率 2.70 Å R-free 0.278
1D6N TERNARY COMPLEX STRUCTURE OF HUMAN HGPRTASE, PRPP, MG2+, AND THE INHIBITOR HPP REVEALS THE INVOLVEMENT OF THE FLEXIBLE LOOP IN SUBSTRATE BINDING 提交 1999-10-14	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 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 4–217（214 aa）链 B 4–217（214 aa）	突变：K68A 突变：K68A	MG MAGNESIUM ION × 4 PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL × 4 PRP 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；pH 7.50	分辨率 2.70 Å R-free 0.278
1HMP THE CRYSTAL STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH BOUND GMP 提交 1994-06-03	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–217（217 aa）链 B 1–217（217 aa）	未记录	5GP GUANOSINE-5'-MONOPHOSPHATE × 4	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.50 Å
1Z7G Free human HGPRT 提交 2005-03-24	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–217（217 aa）链 B 1–217（217 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.2 M ammonium acetate, 0.1 M sodium acetate, 30% PEG4000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.90 Å R-free 0.254
1Z7G Free human HGPRT 提交 2005-03-24	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 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 C 1–217（217 aa）链 D 1–217（217 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；291 K；0.2 M ammonium acetate, 0.1 M sodium acetate, 30% PEG4000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 1.90 Å R-free 0.254
2VFA Crystal structure of a chimera of Plasmodium falciparum and human hypoxanthine-guanine phosphoribosyl transferases 提交 2007-11-02	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 1 信息不足同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 49–160（112 aa）片段：RESIDUES 1-56,49-160,171-231 链 B 49–160（112 aa）片段：RESIDUES 1-56,49-160,171-231	未记录	5GP GUANOSINE-5'-MONOPHOSPHATE × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8；0.1M TRIS PH 8.0, 2.0M AMMONIUM SULPHATE	分辨率 2.80 Å R-free 0.278
3GEP Human hypoxanthine guanine phosphoribosyltranserfase in complex with (S)-9-(3-hydroxy-2-phosphonylmethoxypropyl)guanine 提交 2009-02-25	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）	未记录	24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1M citrate, 10% isopropanol, 29% PEG 4000, 3.9mM (RS)- HPMPG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.298
3GGC Human hypoxanthine-guanine phosphoribosyltransferase in complex with 9-(2-phosphonoethoxyethyl)hypoxanthine 提交 2009-02-27	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）	未记录	H26 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；0.1M citrate, 10% iso-propanol, 29% PEG 4000, pH 6.5	分辨率 2.78 Å R-free 0.285
3GGJ Human hypoxanthine-guanine phosphoribosyltransferase in complex with 9-(2-phosphonoethoxyethyl)guanine 提交 2009-02-28	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）	未记录	25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1M citrate, 10% iso-propanol, 29% PEG 4000, 3.3mM inhibitor , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.295
4IJQ Human hypoxanthine-guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3-diyl)bis(oxy)]bis(methylene))diphosphonic acid 提交 2012-12-22	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）片段：human HGPRT, UNP residues 4-217 链 B 2–218（217 aa）片段：human HGPRT, UNP residues 4-217 链 C 2–218（217 aa）片段：human HGPRT, UNP residues 4-217 链 D 2–218（217 aa）片段：human HGPRT, UNP residues 4-217	未记录	SV2 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid) × 4 SO4 SULFATE ION × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；0.2M LiSO4, 30% PEG5000MME, 0.1M Tris-HCl, 0.88mM ligand, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.223
4KN6 Crystal structure of human hypoxanthine-guanine phosphoribosyltransferase in complex with 6-fluoro-3-hydroxy-2-pyrazinecarboxamide (T-705) ribose-5'-monophosphate 提交 2013-05-08	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 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 3–218（216 aa）	未记录	1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；0.2 M sodium chloride, 1 M sodium/potassium tartrate, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP	分辨率 2.73 Å R-free 0.278
4KN6 Crystal structure of human hypoxanthine-guanine phosphoribosyltransferase in complex with 6-fluoro-3-hydroxy-2-pyrazinecarboxamide (T-705) ribose-5'-monophosphate 提交 2013-05-08	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 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 3–218（216 aa）	未记录	1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；0.2 M sodium chloride, 1 M sodium/potassium tartrate, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP	分辨率 2.73 Å R-free 0.278
4RAB Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	未记录	3L3 [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid × 4 MG MAGNESIUM ION × 6 PO4 PHOSPHATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；20% PEG 3350, 0.2 M sodium acetate, VAPOR DIFFUSION, HANGING DROP	分辨率 2.26 Å R-free 0.231
4RAC Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	未记录	3L4 [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid × 4 MG MAGNESIUM ION × 7	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；1 M sodium/potassium tartrate, 0.2 M NaCl, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP	分辨率 2.05 Å R-free 0.244
4RAD Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	未记录	3L5 (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid × 4 MG MAGNESIUM ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；1 M sodium/potassium tartrate, 0.2 M NaCl, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP	分辨率 2.00 Å R-free 0.259
4RAD Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 E 2–218（217 aa）链 F 2–218（217 aa）链 G 2–218（217 aa）链 H 2–218（217 aa）	未记录	3L5 (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid × 4 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；1 M sodium/potassium tartrate, 0.2 M NaCl, 0.1 M imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP	分辨率 2.00 Å R-free 0.259
4RAN Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	未记录	3L6 (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid × 4 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；20% PEG 3000, 0.2 M calcium acetate, VAPOR DIFFUSION, HANGING DROP	分辨率 2.55 Å R-free 0.246
4RAO Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents 提交 2014-09-10	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	未记录	3L7 (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.87 Å R-free 0.230
5BRN Human HGPRT in complex with (S)-HPEPHx, an acyclic nucleoside phosphonate 提交 2015-05-31	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–218（218 aa）链 B 1–218（218 aa）链 C 1–218（218 aa）链 D 1–218（218 aa）	突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A	MG MAGNESIUM ION × 4 4X2 (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；20% PEG3000, 0.2 M calcium acetate, 0.1 M Tris-HCl pH 7.4	分辨率 2.30 Å R-free 0.292
5BSK Human HGPRT in complex with (S)-HPEPG, an acyclic nucleoside phosphonate 提交 2015-06-02	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–218（218 aa）链 B 1–218（218 aa）链 C 1–218（218 aa）链 D 1–218（218 aa）	突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A	4X7 (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid × 4 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；291 K；15% PEG 3000, 0.2 M calcium acetate, 0.1 M Tris-HCl pH 7.4	分辨率 2.61 Å R-free 0.268
5HIA Human hypoxanthine-guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine 提交 2016-01-11	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–218（218 aa）链 B 1–218（218 aa）链 C 1–218（218 aa）链 D 1–218（218 aa）	突变：C23A,C206A 突变：C23A,C206A 突变：C23A,C206A 突变：C23A,C206A	YPG [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；291 K；0.3 M sodium acetate, 17.5% PEG 3350	分辨率 1.77 Å R-free 0.232
5W8V HUMAN HGPRT in complex with [(2-[(guanin-9-yl)methyl]propane-1,3-diyl)bis(oxy)]bis(methylene)diphosphonic acid 提交 2017-06-22	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 5–218（214 aa）链 B 5–218（214 aa）链 C 5–218（214 aa）链 D 5–218（214 aa）	未记录	9YP {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid × 4 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；20% PEG 3350, 0.2 M sodium bromide, 0.1 M Bis-tris propane, pH 7.5.	分辨率 2.35 Å R-free 0.249
6BNJ Human hypoxanthine guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine 提交 2017-11-16	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–218（218 aa）链 B 1–218（218 aa）链 C 1–218（218 aa）链 D 1–218（218 aa）	未记录	WPG (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；290 K；0.3 M sodium acetate, 17.5% PEG 3350 and, for 5, 0.2 M sodium acetate, 20% PEG 3350.	分辨率 1.91 Å R-free 0.208
7SAN Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate 提交 2021-09-22	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 2–218（217 aa）链 B 2–218（217 aa）链 C 2–218（217 aa）链 D 2–218（217 aa）	突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A 突变：C22A, C105A, C205A	8QI ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；0.1 M Bis-tris propane, pH 7.4, 0.1 M sodium citrate, 17.5% PEG 3350	分辨率 2.58 Å R-free 0.257
8TPV Structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with [2S,4R]-4-Guanin-9-yl-2-(2-phosphonoethoxymethyl)-1-N-(3-phosphonopropionyl)pyrrolidine 提交 2023-08-05	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 4–218（215 aa）链 B 4–218（215 aa）链 C 4–218（215 aa）链 D 4–218（215 aa）	突变：C22A C105A C205A 突变：C22A C105A C205A 突变：C22A C105A C205A 突变：C22A C105A C205A	JEI (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid × 4 MG MAGNESIUM ION × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.3 M calcium acetate, 20% PEG 3350	分辨率 2.27 Å R-free 0.237
8TPY Structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with [2S,4R] 4-Guanin-9-yl-2-hydroxymethyl-1-N-(3-phosphonopropionyl)pyrrolidine 提交 2023-08-06	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 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 1–218（218 aa）链 B 1–218（218 aa）链 C 1–218（218 aa）链 D 1–218（218 aa）	突变：C22A C105A C205A 突变：C22A C105A C205A 突变：C22A C105A C205A 突变：C22A C105A C205A	JG6 {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid × 4 MG MAGNESIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；0.3 M calcium acetate, 20% PEG 3350	分辨率 2.50 Å R-free 0.260

共 23 个其他 PDB 条目、27 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	HPRT_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–217； UniProt 2–218 作者链 B； PDB构建体 1–217； UniProt 2–218 作者链 C； PDB构建体 1–217； UniProt 2–218 作者链 D； PDB构建体 1–217； UniProt 2–218

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。

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	4raq
沉积日期 deposition_date	2014-09-10
结构标题 title	Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents
关键词 keywords	;Hypoxanthine-guanine phosphoribosyltransferase, Acyclic nucleoside monophosphonates, Malaria, 6-oxopurine phosphoribosyltransferase, 9-[(N-Phosphonoethyl-N-phosphonomethoxyethyl)-2-aminoethyl]hypoxanthine, cytoplasmic, TRANSFERASE-TRANSFERASE INHIBITOR complex ;; TRANSFERASE/TRANSFERASE INHIBITOR
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	27.24 Å
回转半径 Rg (电子) rg_electron	26.01 Å
零角强度 I(0) i0	128134000.00
分子量 molecular_weight	91220.0 kDa
排除体积 excluded_volume	115070 Å³
包络体积 envelope_volume	134010 Å³
水化壳体积 shell_volume	40567 Å³
包络直径 envelope_diameter	84.0 Å
壳层 Rg shell_rg	35.30 Å
包络 Rg envelope_rg	26.15 Å
形状 Rg shape_rg	25.98 Å
总 Rg total_rg	27.04 Å
总原子数 total_atoms	6411
残基数 n_residues	797
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	81.7 Å
Rg (实空间) rg_real	27.03 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	1.2810e+08
I(0) 误差 (实空间) i0_real_error	1.6510e+06
Rg (倒空间) rg_reciprocal	27.10 Å
I(0) (倒空间) i0_reciprocal	128100000.0000
解质量估计 total_estimate	0.9013
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	36.6 Å
偏度 Skewness skewness	0.126
峰度 Kurtosis kurtosis	-0.451
角度范围 angular_range	— – 0.2900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	78110000.0000
实空间数据点数 n_real_points	59
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.970

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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 (4)

实体 1 Entity 1 polymer

描述 description	Hypoxanthine-guanine phosphoribosyltransferase
分子量 formula_weight	24481.2 kDa
EC 编号 ec_number	2.4.2.8
来源方法 src_method	man
拷贝数 entity_count	4

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	6534

ATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA

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	[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
分子量 formula_weight	425.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 3 Entity 3 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

实体 4 Entity 4 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	123

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7. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d4raqa_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.61 — PRTase-like
超家族 Superfamily superfamily	c.61.1 — PRTase-like
家族 Family family	c.61.1.1 — Phosphoribosyltransferases (PRTases)

结构域编号 domain_id	d4raqb_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.61 — PRTase-like
超家族 Superfamily superfamily	c.61.1 — PRTase-like
家族 Family family	c.61.1.1 — Phosphoribosyltransferases (PRTases)

结构域编号 domain_id	d4raqc_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.61 — PRTase-like
超家族 Superfamily superfamily	c.61.1 — PRTase-like
家族 Family family	c.61.1.1 — Phosphoribosyltransferases (PRTases)

结构域编号 domain_id	d4raqd_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.61 — PRTase-like
超家族 Superfamily superfamily	c.61.1 — PRTase-like
家族 Family family	c.61.1.1 — Phosphoribosyltransferases (PRTases)

CATH v4.4 (4 domains)

结构域编号 domain_id	4raqA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2020 —

结构域编号 domain_id	4raqB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2020 —

结构域编号 domain_id	4raqC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2020 —

结构域编号 domain_id	4raqD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2020 —

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8. 引用文献 (1)

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晶胞边长 a length_a	76.328 Å
晶胞边长 b length_b	92.605 Å
晶胞边长 c length_c	115.013 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	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.530 Å
最低分辨率 resolution_low	58.900 Å
R 因子 r_factor	0.1844
R_work r_work	0.1775
R_free r_free	0.2691

fit	/app/data/saxs_computation/ra/4raq/4raq.fit
pddf	/app/data/pr_computation/ra/4raq/4raq.pr.out
profile	/app/data/saxs_computation/ra/4raq/4raq.dat

Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents

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

Hypoxanthine-guanine phosphoribosyltransferase

当前结构中的状态

数据库中的同蛋白其他状态

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

2. 结构基本信息 2. Structure Basics

3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

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

5. 晶体学与实验 5. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction