6mtn

Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor Compound 484 in Complex with Human Antibodies 3H109L and 35O22 at 3.0 Angstrom

Method: X-RAY DIFFRACTION Dmax: 182.0 Å Quality: REASONABLE

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

Envelope glycoprotein gp160

Human immunodeficiency virus 1

UniProt Q2N0S6

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 其他组合 异源复合物 蛋白 × 6 其他聚合物 8 PDB 声明:hexameric(6) 与蛋白拷贝数一致 链 B; UniProt 509–661 链 G; UniProt 30–505 片段:gp41 突变:I559P, A605C 片段:gp120 突变:N137A 35O22 scFv heavy chain portion × 1 35O22 scFv light chain portion × 1 3H109L Fab heavy chain × 1 3H109L Fab light chain × 1 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 4 ;alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-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)-2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ;alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 11 JYJ {4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone × 1 X-RAY DIFFRACTION X-ray结晶条件:EVAPORATION;298 K;60mM Imidazole pH6.5 3% MPD 5% PEG3,350 120mM LiSO$ 分辨率 2.50 Å R-free 0.263

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。

共 186 个其他 PDB 条目、199 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 Q2N0S6_9HIV1
Isoform
PDB实体 1, 4
链与序列区间 作者链 B; PDB构建体 1–153; UniProt 509–661 作者链 G; PDB构建体 1–476; UniProt 30–505

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

SAXS 散射曲线 SAXS Profile

SAXS profile for 6mtn

P(r) 距离分布 P(r) Distribution

P(r) distribution for 6mtn
下载 Download

2. 结构基本信息 2. Structure Basics

条目编号 entry_id6mtn
沉积日期 deposition_date2018-10-20
结构标题 titleCrystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor Compound 484 in Complex with Human Antibodies 3H109L and 35O22 at 3.0 Angstrom
关键词 keywordsHIV-1 Envelope Prefusion Trimer, Entry Inhibitors, IMMUNE SYSTEM-INHIBITOR complex; IMMUNE SYSTEM/INHIBITOR
实验方法 methodX-RAY DIFFRACTION

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

回转半径 Rg (Guinier) rg_guinier52.17
回转半径 Rg (电子) rg_electron53.43
零角强度 I(0) i0316004000.00
分子量 molecular_weight144710.0 kDa
排除体积 excluded_volume180380 ų
包络体积 envelope_volume261120 ų
水化壳体积 shell_volume47336 ų
包络直径 envelope_diameter194.4
壳层 Rg shell_rg45.25
包络 Rg envelope_rg53.58
形状 Rg shape_rg53.45
总 Rg total_rg53.03
总原子数 total_atoms10154
残基数 n_residues1187
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 −1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3

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

最大尺寸 Dmax dmax182.0
Rg (实空间) rg_real52.95
Rg 误差 (实空间) rg_real_error2.88
I(0) (实空间) i0_real3.1600e+08
I(0) 误差 (实空间) i0_real_error7.0180e+06
Rg (倒空间) rg_reciprocal51.52
I(0) (倒空间) i0_reciprocal315400000.0000
解质量估计 total_estimate0.7014
解质量评级 solution_quality REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks2
主峰位置 r_peak_primary36.4
偏度 Skewness skewness0.652
峰度 Kurtosis kurtosis-0.307
角度范围 angular_range— – 0.1500 −1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha13680000.0000
实空间数据点数 n_real_points31
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.503; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.532; Smooth: 0.079

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

6. 实体与聚合物信息 Entities & Polymers (13)

7. 折叠分类 (SCOP + CATH) 11 domains

SCOP 2.08 (6 domains)

结构域编号 domain_idd6mtnd_
类 Class classb — All beta proteins
折叠类型 Fold foldb.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamilyb.1.1 — Immunoglobulin
家族 Family familyb.1.1.0 — automated matches
结构域编号 domain_idd6mtne_
类 Class classb — All beta proteins
折叠类型 Fold foldb.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamilyb.1.1 — Immunoglobulin
家族 Family familyb.1.1.0 — automated matches
结构域编号 domain_idd6mtnh1
类 Class classb — All beta proteins
折叠类型 Fold foldb.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamilyb.1.1 — Immunoglobulin
家族 Family familyb.1.1.0 — automated matches
结构域编号 domain_idd6mtnh2
类 Class classl — Artifacts
折叠类型 Fold foldl.1 — Tags
超家族 Superfamily superfamilyl.1.1 — Tags
家族 Family familyl.1.1.1 — Tags
结构域编号 domain_idd6mtnl1
类 Class classb — All beta proteins
折叠类型 Fold foldb.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamilyb.1.1 — Immunoglobulin
家族 Family familyb.1.1.0 — automated matches
结构域编号 domain_idd6mtnl2
类 Class classb — All beta proteins
折叠类型 Fold foldb.1 — Immunoglobulin-like beta-sandwich
超家族 Superfamily superfamilyb.1.1 — Immunoglobulin
家族 Family familyb.1.1.2 — C1 set domains (antibody constant domain-like)

CATH v4.4 (5 domains)

结构域编号 domain_id6mtnD00
类 Class class2 — Mainly Beta
架构 Architecture architecture60 — Sandwich
拓扑 Topology topology40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily10 — Immunoglobulins
结构域编号 domain_id6mtnE00
类 Class class2 — Mainly Beta
架构 Architecture architecture60 — Sandwich
拓扑 Topology topology40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily10 — Immunoglobulins
结构域编号 domain_id6mtnH02
类 Class class2 — Mainly Beta
架构 Architecture architecture60 — Sandwich
拓扑 Topology topology40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily10 — Immunoglobulins
结构域编号 domain_id6mtnL01
类 Class class2 — Mainly Beta
架构 Architecture architecture60 — Sandwich
拓扑 Topology topology40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily10 — Immunoglobulins
结构域编号 domain_id6mtnL02
类 Class class2 — Mainly Beta
架构 Architecture architecture60 — Sandwich
拓扑 Topology topology40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily10 — Immunoglobulins

8. 引用文献 (1)

9. 文件与曲线 (10)