6ofd

The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase

Method: X-RAY DIFFRACTION

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

Fe(3+)-Zn(2+) purple acid phosphatase

物种未注明

当前结构中的状态

Assembly	物理组成	蛋白状态	分子拷贝数	共同组分	数据核对
1	其他组合	同源多聚体	蛋白 4 其他聚合物 10	alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose × 3 ;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 4 ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 alpha-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ZINC ION × 4 FE (III) ION × 4 2-acetamido-2-deoxy-beta-D-glucopyranose × 7 [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid × 1 SODIUM ION × 5 SULFATE ION × 19 1,2-ETHANEDIOL × 7 TRIETHYLENE GLYCOL × 3 GLYCEROL × 1 CHLORIDE ION × 1 water × 4	与蛋白数一致
2	其他组合	同源多聚体	蛋白 2 其他聚合物 5	alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 ;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 alpha-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ZINC ION × 2 FE (III) ION × 2 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 [(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid × 1 SODIUM ION × 3 SULFATE ION × 8 1,2-ETHANEDIOL × 2 TRIETHYLENE GLYCOL × 3 GLYCEROL × 1 CHLORIDE ION × 1 water × 2	与蛋白数一致
3	其他组合	同源多聚体	蛋白 2 其他聚合物 5	alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ; × 3 beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ZINC ION × 2 FE (III) ION × 2 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 SODIUM ION × 2 SULFATE ION × 11 1,2-ETHANEDIOL × 5 water × 2	与蛋白数一致

数据库中的同蛋白其他状态

查看构建体与数据证据

UniProt名称	PPAF_PHAVU
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–459； UniProt 1–459 作者链 B； PDB构建体 1–459； UniProt 1–459 作者链 C； PDB构建体 1–459； UniProt 1–459 作者链 D； PDB构建体 1–459； UniProt 1–459

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	6ofd
沉积日期 deposition_date	2019-03-29
结构标题 title	The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase
关键词 keywords	Purple acid phosphatase, metallohydrolases, transition state, catalysis, osteoporosis, METAL BINDING PROTEIN; METAL BINDING PROTEIN
实验方法 method	X-RAY DIFFRACTION

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3. Official assembly/model 理论 SAXS Official SAXS Profiles

页面只读取最新 assembly 计算结果。每一条曲线都对应明确的 PDB、official biological assembly 和 coordinate model。

6ofd__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

下载该曲线 .dat

6ofd__assembly_1__model_1 | I(q)

100 个绘图点；横轴和纵轴均采用对数尺度。

6ofd__assembly_1__model_1 | P(r) · Pending

P(r) 将按相同 assembly/model 分别计算和展示。

Rg（Guinier）	39.37 Å
Rg（电子密度）	38.48 Å
总 Rg	39.05 Å
原子数	14691
残基数	1698
排除体积	258760 Å³
最大 q	0.500 Å⁻¹

Assembly	Model	结构单元	聚集说明	状态	CRYSOL	操作
1	1	`6ofd__assembly_1__model_1`	tetrameric （4）	成功	4.1.3-1-20251215 (887e7ef)	查看下载
2	1	`6ofd__assembly_2__model_1`	dimeric （2）	成功	4.1.3-1-20251215 (887e7ef)	查看下载
3	1	`6ofd__assembly_3__model_1`	dimeric （2）	成功	4.1.3-1-20251215 (887e7ef)	查看下载

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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合物信息 Entities & Polymers (17)

实体 1 Entity 1 polymer

描述 description	Fe(3+)-Zn(2+) purple acid phosphatase
分子量 formula_weight	52926.4 kDa
EC 编号 ec_number	3.1.3.2
来源方法 src_method	nat
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,D,C
原子数 atom_count	16494

MGVVKGLLALALVLNVVVVSNGGKSSNFVRKTNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST

实体 2 Entity 2 branched

描述 description	alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	570.5 kDa
来源方法 src_method	man
拷贝数 entity_count	3

实体 3 Entity 3 branched

描述 description	;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	732.7 kDa
来源方法 src_method	man
拷贝数 entity_count	4

实体 4 Entity 4 branched

描述 description	;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	1057.0 kDa
来源方法 src_method	man
拷贝数 entity_count	1

实体 5 Entity 5 branched

描述 description	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	586.5 kDa
来源方法 src_method	man
拷贝数 entity_count	1

实体 6 Entity 6 branched

描述 description	alpha-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	367.3 kDa
来源方法 src_method	man
拷贝数 entity_count	1

实体 7 Entity 7 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 8 Entity 8 non-polymer

描述 description	FE (III) ION
分子量 formula_weight	55.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 9 Entity 9 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	man
拷贝数 entity_count	7

实体 10 Entity 10 non-polymer

描述 description	[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
分子量 formula_weight	490.7 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

实体 11 Entity 11 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	5

实体 12 Entity 12 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	nat
拷贝数 entity_count	19

实体 13 Entity 13 non-polymer

描述 description	1,2-ETHANEDIOL
分子量 formula_weight	62.1 kDa
来源方法 src_method	man
拷贝数 entity_count	7

实体 14 Entity 14 non-polymer

描述 description	TRIETHYLENE GLYCOL
分子量 formula_weight	150.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

实体 15 Entity 15 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 16 Entity 16 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 17 Entity 17 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	1699

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d6ofda1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamily	b.1.12 — Purple acid phosphatase, N-terminal domain
家族 Family family	b.1.12.0 — automated matches

结构域编号 domain_id	d6ofda2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.159 — Metallo-dependent phosphatases
超家族 Superfamily superfamily	d.159.1 — Metallo-dependent phosphatases
家族 Family family	d.159.1.1 — Purple acid phosphatase-like

结构域编号 domain_id	d6ofdb1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamily	b.1.12 — Purple acid phosphatase, N-terminal domain
家族 Family family	b.1.12.0 — automated matches

结构域编号 domain_id	d6ofdb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.159 — Metallo-dependent phosphatases
超家族 Superfamily superfamily	d.159.1 — Metallo-dependent phosphatases
家族 Family family	d.159.1.1 — Purple acid phosphatase-like

结构域编号 domain_id	d6ofdc1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamily	b.1.12 — Purple acid phosphatase, N-terminal domain
家族 Family family	b.1.12.0 — automated matches

结构域编号 domain_id	d6ofdc2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.159 — Metallo-dependent phosphatases
超家族 Superfamily superfamily	d.159.1 — Metallo-dependent phosphatases
家族 Family family	d.159.1.1 — Purple acid phosphatase-like

结构域编号 domain_id	d6ofdd1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamily	b.1.12 — Purple acid phosphatase, N-terminal domain
家族 Family family	b.1.12.0 — automated matches

结构域编号 domain_id	d6ofdd2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.159 — Metallo-dependent phosphatases
超家族 Superfamily superfamily	d.159.1 — Metallo-dependent phosphatases
家族 Family family	d.159.1.1 — Purple acid phosphatase-like

CATH v4.4 (8 domains)

结构域编号 domain_id	6ofdA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	380 — Purple acid phosphatase-like, N-terminal

结构域编号 domain_id	6ofdA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	60 — 4-Layer Sandwich
拓扑 Topology topology	21 — Purple Acid Phosphatase; chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Metallo-dependent phosphatases

结构域编号 domain_id	6ofdB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	380 — Purple acid phosphatase-like, N-terminal

结构域编号 domain_id	6ofdB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	60 — 4-Layer Sandwich
拓扑 Topology topology	21 — Purple Acid Phosphatase; chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Metallo-dependent phosphatases

结构域编号 domain_id	6ofdC01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	380 — Purple acid phosphatase-like, N-terminal

结构域编号 domain_id	6ofdC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	60 — 4-Layer Sandwich
拓扑 Topology topology	21 — Purple Acid Phosphatase; chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Metallo-dependent phosphatases

结构域编号 domain_id	6ofdD01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	380 — Purple acid phosphatase-like, N-terminal

结构域编号 domain_id	6ofdD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	60 — 4-Layer Sandwich
拓扑 Topology topology	21 — Purple Acid Phosphatase; chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Metallo-dependent phosphatases

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晶胞边长 a length_a	126.174 Å
晶胞边长 b length_b	126.174 Å
晶胞边长 c length_c	298.044 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	120.00 °
晶胞分子数 Z z_pdb	24

空间群 space_group	P 31 2 1
空间群编号 int_tables_number	152
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	20.045 Å
R 因子 r_factor	0.1574
R_work r_work	0.1552
R_free r_free	0.1994

The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase

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

Fe(3+)-Zn(2+) purple acid phosphatase

当前结构中的状态

数据库中的同蛋白其他状态

2. 结构基本信息 2. Structure Basics

3. Official assembly/model 理论 SAXS Official SAXS Profiles

6ofd__assembly_1__model_1

6ofd__assembly_1__model_1 | I(q)

6ofd__assembly_1__model_1 | P(r) · Pending

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合物信息 Entities & Polymers (17)

实体 1 Entity 1 polymer

聚合物 Polymer

实体 2 Entity 2 branched

实体 3 Entity 3 branched

实体 4 Entity 4 branched

实体 5 Entity 5 branched

实体 6 Entity 6 branched

实体 7 Entity 7 non-polymer

实体 8 Entity 8 non-polymer

实体 9 Entity 9 non-polymer

实体 10 Entity 10 non-polymer

实体 11 Entity 11 non-polymer

实体 12 Entity 12 non-polymer

实体 13 Entity 13 non-polymer

实体 14 Entity 14 non-polymer

实体 15 Entity 15 non-polymer

实体 16 Entity 16 non-polymer

实体 17 Entity 17 water

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase

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

Fe(3+)-Zn(2+) purple acid phosphatase

当前结构中的状态

数据库中的同蛋白其他状态

单体

同源二聚体

同源四聚体

其他同源多聚体

异源或核酸复合物

2. 结构基本信息 2. Structure Basics

3. Official assembly/model 理论 SAXS Official SAXS Profiles

6ofd__assembly_1__model_1

6ofd__assembly_1__model_1 | I(q)

6ofd__assembly_1__model_1 | P(r) · Pending

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合物信息 Entities & Polymers (17)

实体 1 Entity 1 polymer

聚合物 Polymer

实体 2 Entity 2 branched

实体 3 Entity 3 branched

实体 4 Entity 4 branched

实体 5 Entity 5 branched

实体 6 Entity 6 branched

实体 7 Entity 7 non-polymer

实体 8 Entity 8 non-polymer

实体 9 Entity 9 non-polymer

实体 10 Entity 10 non-polymer

实体 11 Entity 11 non-polymer

实体 12 Entity 12 non-polymer

实体 13 Entity 13 non-polymer

实体 14 Entity 14 non-polymer

实体 15 Entity 15 non-polymer

实体 16 Entity 16 non-polymer

实体 17 Entity 17 water

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)