2w3b

HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686)

Method: X-RAY DIFFRACTION D_max: 81.6 Å Quality: GOOD

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

DIHYDROFOLATE REDUCTASE

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 1–187	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 VG9 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE × 1 FOL FOLIC ACID × 1 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND 6-((2,5-DIETHOXYPHENYL)AMINOMETHYL)-2, 4-DIAMINO-5-METHYLPYRIDO(2,3-D)PYRIMIDINE (SRI-8686) (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/SRI-8686 WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.27 Å R-free 0.203
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 1–187	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 VG9 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE × 1 FOL FOLIC ACID × 1 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND 6-((2,5-DIETHOXYPHENYL)AMINOMETHYL)-2, 4-DIAMINO-5-METHYLPYRIDO(2,3-D)PYRIMIDINE (SRI-8686) (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/SRI-8686 WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.27 Å R-free 0.203

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 2W3B	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
1BOZ STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS 提交 1998-08-06	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–187（186 aa）	突变：F31G	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；pH 6.5	分辨率 2.10 Å
1DHF CRYSTAL STRUCTURES OF RECOMBINANT HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 5-DEAZOFOLATE 提交 1989-10-25	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 1–186（186 aa）链 B 1–186（186 aa）	未记录	FOL FOLIC ACID × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.30 Å
1DLR METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS 提交 1995-01-25	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.30 Å
1DLS METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS 提交 1995-01-25	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MTX METHOTREXATE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.30 Å
1DRF CRYSTAL STRUCTURE OF HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE 提交 1990-08-09	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 2 FOL FOLIC ACID × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.00 Å
1HFP COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE 提交 1997-11-04	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 1–186（186 aa）	突变：F31G	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.10 Å
1HFQ COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE 提交 1997-11-04	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 1–186（186 aa）	突变：F31S	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.10 Å
1HFR COMPARISON OF TERNARY CRYSTAL COMPLEXES OF HUMAN DIHYDROFOLATE REDUCTASE WITH NADPH AND A CLASSICAL ANTITUMOR FUROPYRIMDINE 提交 1997-11-04	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.10 Å
1KMS HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE 提交 2001-12-17	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 2 LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND SRI-9439 WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL., pH 8.00, VAPOR DIFFUSION, HANGING DROP	分辨率 1.09 Å R-free 0.173
1KMV HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE 提交 2001-12-17	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 1 LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND SRI-9662 WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), 5% GLYCEROL, AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL., pH 8.00, VAPOR DIFFUSION, HANGING DROP	分辨率 1.05 Å R-free 0.181
1MVS Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase 提交 2002-09-26	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 0–186（187 aa）	未记录	SO4 SULFATE ION × 2 DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.1M phosphate buffer, 61% Ammonium sulfate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.90 Å
1MVT Analysis of Two Polymorphic Forms of a Pyrido[2,3-d]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex with Human Dihydrofolate Reductase 提交 2002-09-26	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 0–186（187 aa）	未记录	SO4 SULFATE ION × 2 DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；61% ammonium sulfate, phosphate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.80 Å
1OHJ HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM 提交 1997-09-17	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.50 Å
1OHK HUMAN DIHYDROFOLATE REDUCTASE, ORTHORHOMBIC (P21 21 21) CRYSTAL FORM 提交 1997-09-17	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.50 Å
1PD8 Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase 提交 2003-05-19	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；Ammonium sulfate, 0.1 M phosphate buffer, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.197
1PD9 Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine antifolate Complex with Human Dihydrofolate Reductase 提交 2003-05-19	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 2 CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；Ammonium sulfate, 0.1 M phosphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.20 Å R-free 0.213
1PDB Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase 提交 2003-05-19	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 1–186（186 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 8；298 K；ammonium sulfate, 0.1 M phosphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.20 Å R-free 0.250
1S3U Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry 提交 2004-01-14	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 2 TQD (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；ammonium sulfate, 60-65%, 0.1 M phosphaste, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.50 Å R-free 0.182
1S3V Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry 提交 2004-01-14	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 1–186（186 aa）	未记录	SO4 SULFATE ION × 2 TQD (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；60-65% ammonium sulfate, 0.1 M phosphate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.80 Å R-free 0.192
1S3W Structure Determination of Tetrahydroquinazoline Antifoaltes in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry 提交 2004-01-14	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 1–186（186 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.90 Å R-free 0.216
1U71 Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrofolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH 提交 2004-08-02	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–186（186 aa）片段：human DHFR	突变：L22R	SO4 SULFATE ION × 2 MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；62% AS, phosphate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.20 Å R-free 0.236
1U72 Understanding the Role of Leu22 Variants in Methotrexate Resistance: Comparison of Wild-type and Leu22Arg Variant Mouse and Human Dihydrfolate Reductase Ternary Crystal Complexes with Methotrexate and NADPH 提交 2004-08-02	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 1–186（186 aa）片段：human DHFR	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MTX METHOTREXATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；63% AS, 0.1 M phoshate pH 8.0 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.90 Å R-free 0.213
1YHO Solution structure of human dihydrofolate reductase complexed with trimethoprim and nadph, 25 structures 提交 2005-01-10	构建体不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM × 1	SOLUTION NMR NMR测量条件 pH 6.5；288 K；离子强度（mmCIF原始值）100 mM KCl；压力 1 NMR样品组成 Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C, U-98% 15N, 1 mM; NADPH 1mM, trimethoprime 1mM; 50mM phosphate buffer \| 50 mm phosphate buffer	分辨率未提供
2C2S Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate 提交 2005-09-29	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND 34B WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), 5% GLYCEROL, AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL.	分辨率 1.40 Å R-free 0.198
2C2S Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-(1-o-carboranylmethyl)-6-methylpyrimidine, A novel boron containing, nonclassical Antifolate 提交 2005-09-29	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND 34B WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), 5% GLYCEROL, AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL.	分辨率 1.40 Å R-free 0.198
2C2T Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate 提交 2005-09-30	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND 39B WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), 5% GLYCEROL, AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL. NOTE THAT THE INHIBITOR IS ACTUALLY A RACEMIC MIXTURE OF 39B AND ITS ENANTIOMER, HERE CALLED 39E. IT IS THE RACEMATE THAT IS BOUND IN THE CRYSTAL, REPRESENTED IN THE COORDINATES AS A 1:1 STATISTICALLY-DISORDERED MIXTURE OF 39B AND 39E.	分辨率 1.50 Å R-free 0.213
2C2T Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate 提交 2005-09-30	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 1–186（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；THE TERNARY COMPLEX OF DHFR WITH NADPH AND 39B WAS FORMED BY MIXING HUMAN DHFR (20 MG/ML IN 25 MM KPO4 (PH 7.0), 0.1 MM EDTA, AND 3 MM NAN3) WITH 60 MM NADPH, FOLLOWED 15 MINUTES LATER BY 60 MM OF INHIBITOR IN DMSO (FINAL CONCENTRATIONS OF 2 MM NADPH AND 2 MM INHIBITOR). THIS COMPLEX SOLUTION WAS MIXED WITH AN EQUAL VOLUME OF PRECIPITANT CONTAINING 24-33% PEG 4000, 0.2 M LI2SO4, 0.1 M TRIS CL (PH 7.9-8.4), 5% GLYCEROL, AND EQUILIBRATED WITH THE PRECIPITANT BY HANGING DROP VAPOR DIFFUSION AT 277 K. THE CRYSTAL GREW IN ABOUT 3 WEEKS. THE CRYSTAL WAS FLASH-COOLED DIRECTLY IN LIQUID NITROGEN AFTER HARVESTING INTO MOTHER LIQUOR CONTAINING 10% GLYCEROL. NOTE THAT THE INHIBITOR IS ACTUALLY A RACEMIC MIXTURE OF 39B AND ITS ENANTIOMER, HERE CALLED 39E. IT IS THE RACEMATE THAT IS BOUND IN THE CRYSTAL, REPRESENTED IN THE COORDINATES AS A 1:1 STATISTICALLY-DISORDERED MIXTURE OF 39B AND 39E.	分辨率 1.50 Å R-free 0.213
2DHF CRYSTAL STRUCTURES OF RECOMBINANT HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 5-DEAZOFOLATE 提交 1989-10-25	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 1–186（186 aa）链 B 1–186（186 aa）	未记录	DZF 5-DEAZAFOLIC ACID × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.30 Å
2W3A HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM 提交 2008-11-10	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 1–187（187 aa）	未记录	GOL GLYCEROL × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1 TOP TRIMETHOPRIM × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND TRIMETHOPRIM (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/TMP WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.50 Å R-free 0.214
2W3A HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND TRIMETHOPRIM 提交 2008-11-10	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 1–187（187 aa）	未记录	GOL GLYCEROL × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 TOP TRIMETHOPRIM × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND TRIMETHOPRIM (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/TMP WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.50 Å R-free 0.214
2W3M HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND FOLATE 提交 2008-11-13	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 1–187（187 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH (2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/FOLATE WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.60 Å R-free 0.208
2W3M HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND FOLATE 提交 2008-11-13	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 1–187（187 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.75；277 K；HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH (2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/FOLATE WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.	分辨率 1.60 Å R-free 0.208
3EIG Crystal structure of a methotrexate-resistant mutant of human dihydrofolate reductase 提交 2008-09-15	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 2–187（186 aa）	突变：F31R, Q35E	MTX METHOTREXATE × 1 SO4 SULFATE ION × 8 CD CADMIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；0.2 M sodium dihydrogen phosphate, 2.0 M ammonium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.70 Å R-free 0.223
3F8Y Correlations of Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes 提交 2008-11-13	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 1–187（187 aa）	突变：Q35K	DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM potassium phosphate, pH 6.9, 30% ammonium sulfate, 3% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.45 Å R-free 0.228
3F8Z Human Dihydrofolate Reductase Structural Data with Active Site Mutant Enzyme Complexes 提交 2008-11-13	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 1–187（187 aa）	突变：Q35S, N64S	DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM potassium phosphate, pH 6.9, 60% ammonium sulfate, 3% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 2.01 Å R-free 0.219
3F91 Structural Data for Human Active Site Mutant Enzyme Complexes 提交 2008-11-13	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 1–187（187 aa）	突变：Q35S, N64F	DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM potassium phosphate, pH 6.9, 60% ammonium sulfate, 3% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.90 Å R-free 0.238
3FS6 Correlations of Inhibitor Kinetics for Pneumocystis jirovecii and Human Dihydrofolate Reductase with Structural Data for Human Active Site Mutant Enzyme Complexes 提交 2009-01-09	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 1–187（187 aa）	未记录	DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2PO4, pH 6.9, 60% sat. AS with 3% ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.23 Å R-free 0.260
3GHC Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst 提交 2009-03-03	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 2–187（186 aa）	突变：Q35S, N64S	GHC N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mN KPO4, pH 6.9, 30% sat. AmSO4, 3% v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.30 Å R-free 0.199
3GHV Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex 提交 2009-03-04	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 2–187（186 aa）	突变：Q35K, N64F	GHC N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mM KPo4, pH 6.9, 30% AmSO4, 3% v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.30 Å R-free 0.183
3GHW Human dihydrofolate reductase inhibitor complex 提交 2009-03-04	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 2–187（186 aa）	未记录	GHW N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.9；298 K；100 mM KPO4, pH 6.9, 30% AmSO4, 3& v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.24 Å R-free 0.204
3GI2 Human dihydrofolate reductase Q35K mutant inhibitor complex 提交 2009-03-05	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 1–187（187 aa）	突变：Q35K	GHW N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, pH 6.9, 30% AmSO4, 3% v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.53 Å R-free 0.203
3GYF Human DHFR with Z-isomer in Orthorhombic lattice 提交 2009-04-03	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 1–187（187 aa）片段：DHFR domain	未记录	51P 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2HPO4, pH 6.9, 30% saturated AS, 3% v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.70 Å R-free 0.283
3L3R Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants 提交 2009-12-17	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 2–187（186 aa）	突变：Q35K	OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；280 K；60-64% saturate ammonium sufate, 3% ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 280K	分辨率 2.00 Å R-free 0.257
3N0H hDHFR double mutant Q35S/N64F Trimethoprim Binary Complex 提交 2010-05-14	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 2–187（186 aa）	突变：Q35S, N64F	TOP TRIMETHOPRIM × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mM K2HPO4, 60% AmSulfate, 3% ETOH, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.92 Å R-free 0.251
3NTZ Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors 提交 2010-07-06	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 2–187（186 aa）	未记录	3TZ N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 pH 6.9；293 K；100 mM KPO4, 66% saturated AmSO4, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 200K, temperature 293K	分辨率 1.35 Å R-free 0.203
3NU0 Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors 提交 2010-07-06	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 3TU (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；100 mM KPO4, 69% saturated AmSO4, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 200K, temperature 293K	分辨率 1.35 Å R-free 0.209
3NXO Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	D2B 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 5 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；K2PO4 with 30% saturated ammonium sulfate with 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.35 Å R-free 0.209
3NXR Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 4 D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mM K2PO4 with 60% satrated ammonium sulfate with 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.35 Å R-free 0.223
3NXT Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 D2E 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mM K2PO4, 60% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.70 Å R-free 0.217
3NXV Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	D2F 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；298 K；100 mM K2PO4, 60% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.90 Å R-free 0.246
3NXX Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2PO4, 60% saturated ammoinium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.35 Å R-free 0.208
3NXY Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase 提交 2010-07-14	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 D2H 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2PO4, 60 % saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.90 Å R-free 0.270
3NZD Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five 5-(omega-carboxy(alkyloxy(pyrido[2,3-d]pyrimidine Derivatives 提交 2010-07-16	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–187（186 aa）	未记录	D2Q ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, 30% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.80 Å R-free 0.232
3OAF Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants 提交 2010-08-05	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–187（186 aa）片段：human dihydrofolate reductase	突变：Q35S, N64F	OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2HPO4, 60% saturated Ammonium Sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.70 Å R-free 0.253
3S3V human dihydrofolate reductase Q35K/N64F double mutant binary complex with trimethoprim 提交 2011-05-18	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 2–187（186 aa）	突变：Q35K, N64F	TOP TRIMETHOPRIM × 2 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2HPO4, 60% AS, 3% ETOH, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.53 Å R-free 0.219
3S3V human dihydrofolate reductase Q35K/N64F double mutant binary complex with trimethoprim 提交 2011-05-18	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 × 3 PDB 声明：trimeric	链 A 2–187（186 aa）	突变：Q35K, N64F	TOP TRIMETHOPRIM × 6 SO4 SULFATE ION × 15	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2HPO4, 60% AS, 3% ETOH, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.53 Å R-free 0.219
3S7A Human dihydrofolate reductase binary complex with PT684 提交 2011-05-26	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 2–187（186 aa）	未记录	SO4 SULFATE ION × 5 684 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；30% ammonium sulfate, 100 mM K2PO4, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.80 Å R-free 0.283
4DDR Human dihydrofolate reductase complexed with NADPH and P218 提交 2012-01-19	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MMV 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；295 K；2.78M Ammonium sulphate, 100mM K2HPO4, 3%(v/v) Ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 2.05 Å R-free 0.249
4G95 hDHFR-OAG binary complex 提交 2012-07-23	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 2–187（186 aa）	未记录	OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM K2PO4, 60-64% AS, 3% ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.35 Å R-free 0.197
4KAK Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) 提交 2013-04-22	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine × 1 EOH ETHANOL × 3 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl pH 7.4, 0.2M Lithium sulfate, 30% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.80 Å R-free 0.269
4KAK Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) 提交 2013-04-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine × 1 EOH ETHANOL × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl pH 7.4, 0.2M Lithium sulfate, 30% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.80 Å R-free 0.269
4KBN human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine 提交 2013-04-23	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 2–187（186 aa）	未记录	25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine × 1 EOH ETHANOL × 1 CL CHLORIDE ION × 5 MG MAGNESIUM ION × 3 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Li2SO4, 25-32% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM MgCl2, 11mM SrCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.84 Å R-free 0.277
4KBN human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine 提交 2013-04-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 2–187（186 aa）	未记录	25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine × 1 EOH ETHANOL × 2 CL CHLORIDE ION × 3 MG MAGNESIUM ION × 6 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SR STRONTIUM ION × 1 NH4 AMMONIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Li2SO4, 25-32% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM MgCl2, 11mM SrCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.84 Å R-free 0.277
4KD7 Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine 提交 2013-04-24	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.71 Å R-free 0.220
4KD7 Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine 提交 2013-04-24	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.71 Å R-free 0.220
4KEB Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine 提交 2013-04-25	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M lithium sulfate, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.45 Å R-free 0.206
4KEB Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine 提交 2013-04-25	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M lithium sulfate, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.45 Å R-free 0.206
4KFJ Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine 提交 2013-04-26	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine × 1 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 EOH ETHANOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-30% (w/v) PEG 4000, 1% (v/v) trifluoroethanol, 11mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.76 Å R-free 0.245
4KFJ Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine 提交 2013-04-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 MG MAGNESIUM ION × 3 CL CHLORIDE ION × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-30% (w/v) PEG 4000, 1% (v/v) trifluoroethanol, 11mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.76 Å R-free 0.245
4M6J Crystal structure of human dihydrofolate reductase (DHFR) bound to NADPH 提交 2013-08-09	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 1–187（187 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 9.5；277 K；24% PEG6000, 100 mM Tris, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.20 Å R-free 0.184
4M6K Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and folate 提交 2013-08-09	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 1–187（187 aa）	未记录	FOL FOLIC ACID × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.2；295 K；2 M ammonium sulfate, 100 mM phosphate/citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K	分辨率 1.40 Å R-free 0.184
4M6L Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid 提交 2013-08-09	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 1–187（187 aa）	未记录	21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4；277 K；2.2 M ammonium sulfate, 100 mM sodium citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.70 Å R-free 0.240
4QHV Crystal structure of human dihydrofolate reductase as complex with pyridopyrimidine 22 (N~6~-METHYL-N~6~-[4-(PROPAN-2-YL)PHENYL]PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) 提交 2014-05-29	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 IXF N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine × 1 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；287 K；60% AmSO4,3% v/v ETOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.61 Å R-free 0.221
4QJC Human dihydrofolate reductase ternary complex with NADPH and inhibitor 26 (N~6~-METHYL-N~6~-(3,4,5-TRIFLUOROPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE) 提交 2014-06-03	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 2–187（186 aa）片段：human dihydrofolate reductase	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 IXE N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；287 K；30% AmSO4, 3% v/v ETOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 287K	分辨率 1.62 Å R-free 0.218
5HPB human dihydrofolate reductase complex with NADPH and 5-methyl-6-(phenylthio-4'trifluoromethyl)thieno[2,3-d]pyrimidine-2,4-diamine 提交 2016-01-20	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 63W 5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, 30% sat AmSO4, 3% v/vEtOH	分辨率 1.65 Å R-free 0.293
5HQY human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine 提交 2016-01-22	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 63Y 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KP04, 60% AmSO4, 3%v/v ETOH	分辨率 1.46 Å R-free 0.271
5HQZ Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine 提交 2016-01-22	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 64J 5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mMKPO4, 30% sat AmSO4, 3% ETOH	分辨率 1.46 Å R-free 0.227
5HSR Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine 提交 2016-01-26	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 63Y 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, pH 6.9, 60% sat AmSO4, 3% v/v ETOH	分辨率 1.21 Å R-free 0.219
5HSU Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine 提交 2016-01-26	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 63Y 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4 60% sat AmSO4, 3% v/v ETOH	分辨率 1.46 Å R-free 0.253
5HT4 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) 提交 2016-01-26	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 2–187（186 aa）	未记录	65J 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；283 K；100 mM KSO4, 60% sat AmSO4, 3%ETOH	分辨率 1.60 Å R-free 0.304
5HT5 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) 提交 2016-01-26	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 65H 6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, pH 6.9, 60 % sat AmSO4,3% v/v ETOH	分辨率 1.90 Å R-free 0.276
5HUI 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) 提交 2016-01-27	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 65N N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, 60& sat AmSO4, 3% v/v ETOH	分辨率 1.46 Å R-free 0.243
5HVB 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine 提交 2016-01-28	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 2–187（186 aa）	未记录	65O 5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；287 K；100 mM KPO4, 60% sat AmSO4, 3%ETOH	分辨率 1.60 Å R-free 0.263
5HVE 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine 提交 2016-01-28	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 2–187（186 aa）	未记录	65Q 5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.9；283 K；100 mM KPO4, ph 6.9, 60% sat AmSO4, 3% ETOH	分辨率 1.46 Å R-free 0.228
5SD6 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892 提交 2021-12-20	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 1–187（187 aa）片段：Human DHFR	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 HXV 6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 3 CL CHLORIDE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；289 K；MCSG2 E5 (273901e5): 200mM Lithium sulfate, 100mM Sodium acetate:Acetic acid pH4.5, 20% (w/v) PEG8000; prot conc 26mg/mL, cryo 20% EG, puck ogi6-6	分辨率 2.15 Å R-free 0.204
5SD7 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735 提交 2021-12-20	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 1–187（187 aa）片段：Human DHFR	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 I0E (2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid × 1 PO4 PHOSPHATE ION × 4 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；289 K；MCSG1 H9 (271587h9): 100mM Bis-Tris pH5.5, 25% (w/v) PEG3350, prot conc 26mg/mL, cryo 15% EG, puck yrc3-1	分辨率 1.80 Å R-free 0.192
5SD8 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture) 提交 2021-12-20	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 1–187（187 aa）片段：Human DHFR	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 HJI (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid × 1 I6J (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；289 K；JCSG+ D9 (284871d9): 170mM Ammonium sulfate, 25.5% (w/v) PEG4000, 15% (v/v) glycerol, 10mg/mL, dc, puck rfh2-7	分辨率 2.05 Å R-free 0.180
5SD9 Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096 提交 2021-12-20	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 1–187（187 aa）片段：Human DHFR	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 HZU (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid × 1 SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；MCSG2 E5 (284882e5): 1600mM Ammonium sulfate, 100mM MES pH6.5, 10% dioxane, 10mg/mL, 20% eg, puck rfh2-6	分辨率 2.10 Å R-free 0.184
5SDA Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774 提交 2021-12-20	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 1–187（187 aa）片段：Human DHFR	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 GI6 (2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanamide × 1 SO4 SULFATE ION × 3 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；289 K；MCSG2 E5 (273949e5): 200mM Lithium sulfate, 100mM Sodium acetate:acetic acid pH4.5, 30% (w/v) PEG8000; prot conc 26mg/mL, cryo 20% EG, puck ogi6-2	分辨率 2.45 Å R-free 0.205
5SDB Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate 提交 2021-12-20	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 1–187（187 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G3V N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；290 K；Wizard 3/4 H10 (296175h10): 100 mM Tris base/ Hydrochloric acid pH 8.5, 30% (w/v) PEG3350, 30% (v/v) 2-propanol, protein conc. 28.74 mg/mL, protein batch ID XP819, 10 mM NADP, 3.75 mM BSI108214, seeded from 293949g10, cryoprotected with 20% eg, puck izs6-6	分辨率 1.55 Å R-free 0.204
5SDB Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate 提交 2021-12-20	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 1–187（187 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G3V N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；290 K；Wizard 3/4 H10 (296175h10): 100 mM Tris base/ Hydrochloric acid pH 8.5, 30% (w/v) PEG3350, 30% (v/v) 2-propanol, protein conc. 28.74 mg/mL, protein batch ID XP819, 10 mM NADP, 3.75 mM BSI108214, seeded from 293949g10, cryoprotected with 20% eg, puck izs6-6	分辨率 1.55 Å R-free 0.204
6A7C Human dihydrofolate reductase complexed with NADPH and BT1 提交 2018-07-02	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 9QO 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；297 K；2.7 M Ammonium sulphate, 100 mM K2HPO4, 3%(v/v) Ethanol	分辨率 2.06 Å R-free 0.243
6A7E Human dihydrofolate reductase complexed with NADPH and BT2 提交 2018-07-02	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 2–187（186 aa）	未记录	9QR 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine × 1 NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；297 K；2.78 M AMMONIUM SULPHATE, 100 mM K2HPO4, 3%(V/V) ETHANOL	分辨率 1.85 Å R-free 0.237
6DAV Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate 提交 2018-05-02	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 1–187（187 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G3V N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；290 K；Wizard 3/4 H10 (296175h10): 100 mM Tris base/ Hydrochloric acid pH 8.5, 30% (w/v) PEG3350, 30% (v/v) 2-propanol, protein conc. 28.74 mg/mL, protein batch ID XP819, 10 mM NADP, 3.75 mM BSI108214, seeded from 293949g10, cryoprotected with 20% eg, puck izs6-6	分辨率 1.55 Å R-free 0.204
6DAV Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate 提交 2018-05-02	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 1–187（187 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G3V N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；290 K；Wizard 3/4 H10 (296175h10): 100 mM Tris base/ Hydrochloric acid pH 8.5, 30% (w/v) PEG3350, 30% (v/v) 2-propanol, protein conc. 28.74 mg/mL, protein batch ID XP819, 10 mM NADP, 3.75 mM BSI108214, seeded from 293949g10, cryoprotected with 20% eg, puck izs6-6	分辨率 1.55 Å R-free 0.204
6DE4 Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid 提交 2018-05-11	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 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G6Y 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 EOH ETHANOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；0.1M Tris Ph 7.6,0.2M LiSo4, 15mM CaCl2, 6% EtOH, 15% Ethylene glycol	分辨率 2.41 Å R-free 0.221
6DE4 Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid 提交 2018-05-11	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 2–187（186 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 G6Y 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid × 1 CL CHLORIDE ION × 1 EOH ETHANOL × 2 CA CALCIUM ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；0.1M Tris Ph 7.6,0.2M LiSo4, 15mM CaCl2, 6% EtOH, 15% Ethylene glycol	分辨率 2.41 Å R-free 0.221
6VCJ Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen 提交 2019-12-21	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 1–187（187 aa）	未记录	LG3 PYRIMIDINE-2,4-DIAMINE × 1 NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；Protein solution: 9mg/ml in 50mM NaCl, 10mM Tris, 5mM NADP+, 10mM 2,4-diaminopyrimidine, 20mM R-Naproxen Mother Liquor: 20% PEG 20,000	分辨率 2.34 Å R-free 0.238
6VCJ Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen 提交 2019-12-21	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 1–187（187 aa）	未记录	LG3 PYRIMIDINE-2,4-DIAMINE × 1 NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；Protein solution: 9mg/ml in 50mM NaCl, 10mM Tris, 5mM NADP+, 10mM 2,4-diaminopyrimidine, 20mM R-Naproxen Mother Liquor: 20% PEG 20,000	分辨率 2.34 Å R-free 0.238
6VCJ Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen 提交 2019-12-21	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 1–187（187 aa）	未记录	LG3 PYRIMIDINE-2,4-DIAMINE × 1 NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；Protein solution: 9mg/ml in 50mM NaCl, 10mM Tris, 5mM NADP+, 10mM 2,4-diaminopyrimidine, 20mM R-Naproxen Mother Liquor: 20% PEG 20,000	分辨率 2.34 Å R-free 0.238
6VCJ Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen 提交 2019-12-21	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 1–187（187 aa）	未记录	LG3 PYRIMIDINE-2,4-DIAMINE × 1 NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid × 1 NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；Protein solution: 9mg/ml in 50mM NaCl, 10mM Tris, 5mM NADP+, 10mM 2,4-diaminopyrimidine, 20mM R-Naproxen Mother Liquor: 20% PEG 20,000	分辨率 2.34 Å R-free 0.238
7ESE The Crystal Structure of human DHFR from Biortus 提交 2021-05-10	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 1–187（187 aa）	未记录	NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 FOL FOLIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；0.15M KBr, 30% PEGMME 2000	分辨率 1.85 Å R-free 0.285
7XI7 Human dihydrofolate reductase complexed with P39 提交 2022-04-12	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 1–187（187 aa）	未记录	4RI 6-hexyl-5-phenyl-pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；297 K；2.85 M ammonium sulphate, 100 mM potassium phosphate	分辨率 1.65 Å R-free 0.194
8WGN Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1 提交 2023-09-22	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 1–187（187 aa）	未记录	NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE × 1 WCQ (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；297 K；2.65 M AMMONIUM SULPHATE, 100 mM POTASSIUM PHOSPHATE, PH 7	分辨率 2.00 Å R-free 0.224

共 88 个其他 PDB 条目、104 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	DYR_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–187； UniProt 1–187 作者链 B； PDB构建体 1–187； UniProt 1–187

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	2w3b
沉积日期 deposition_date	2008-11-11
结构标题 title	HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND A LIPOPHILIC ANTIFOLATE SELECTIVE FOR MYCOBACTERIUM AVIUM DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-DIAMINO-5-METHYLPYRIDO(2,3-D) PYRIMIDINE (SRI-8686)
关键词 keywords	NONCLASSICAL ANTIFOLATES, ONE-CARBON METABOLISM, LIPOPHILIC ANTIFOLATES, NADP, REDUCTASE, OXIDOREDUCTASE; OXIDOREDUCTASE
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	25.28 Å
回转半径 Rg (电子) rg_electron	24.73 Å
零角强度 I(0) i0	30970700.00
分子量 molecular_weight	43667.0 kDa
排除体积 excluded_volume	54986 Å³
包络体积 envelope_volume	66046 Å³
水化壳体积 shell_volume	23118 Å³
包络直径 envelope_diameter	83.3 Å
壳层 Rg shell_rg	31.01 Å
包络 Rg envelope_rg	24.78 Å
形状 Rg shape_rg	24.72 Å
总 Rg total_rg	25.52 Å
总原子数 total_atoms	3069
残基数 n_residues	371
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	81.6 Å
Rg (实空间) rg_real	25.37 Å
Rg 误差 (实空间) rg_real_error	0.74 Å
I(0) (实空间) i0_real	3.0970e+07
I(0) 误差 (实空间) i0_real_error	4.2930e+05
Rg (倒空间) rg_reciprocal	25.34 Å
I(0) (倒空间) i0_reciprocal	30970000.0000
解质量估计 total_estimate	0.8748
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	24.6 Å
偏度 Skewness skewness	0.425
峰度 Kurtosis kurtosis	-0.486
角度范围 angular_range	— – 0.3150 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9172000.0000
实空间数据点数 n_real_points	64
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.839; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.890; Smooth: 0.973

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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	DIHYDROFOLATE REDUCTASE
分子量 formula_weight	21480.7 kDa
EC 编号 ec_number	1.5.1.3
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	3848

MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND

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	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
分子量 formula_weight	745.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 3 Entity 3 non-polymer

描述 description	6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
分子量 formula_weight	368.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 4 Entity 4 non-polymer

描述 description	FOLIC ACID
分子量 formula_weight	441.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 5 Entity 5 non-polymer

描述 description	POTASSIUM ION
分子量 formula_weight	39.1 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	573

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7. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2w3ba_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.71 — Dihydrofolate reductase-like
超家族 Superfamily superfamily	c.71.1 — Dihydrofolate reductase-like
家族 Family family	c.71.1.1 — Dihydrofolate reductases

结构域编号 domain_id	d2w3bb_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.71 — Dihydrofolate reductase-like
超家族 Superfamily superfamily	c.71.1 — Dihydrofolate reductase-like
家族 Family family	c.71.1.1 — Dihydrofolate reductases

CATH v4.4 (2 domains)

结构域编号 domain_id	2w3bA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	430 — Dihydrofolate Reductase, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Dihydrofolate Reductase, subunit A

结构域编号 domain_id	2w3bB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	430 — Dihydrofolate Reductase, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Dihydrofolate Reductase, subunit A

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8. 引用文献 (1)

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晶胞边长 a length_a	87.725 Å
晶胞边长 b length_b	94.387 Å
晶胞边长 c length_c	95.439 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	1.270 Å
最低分辨率 resolution_low	14.950 Å
R 因子 r_factor	0.1720
R_work r_work	0.1710
R_free r_free	0.2030

fit	/app/data/saxs_computation/w3/2w3b/2w3b.fit
pddf	/app/data/pr_computation/w3/2w3b/2w3b.pr.out
profile	/app/data/saxs_computation/w3/2w3b/2w3b.dat