SAXSdb — 8af2

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Enoyl-CoA hydratase 2

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 618–736	Mutation：;2,2'-bipyridine alanine incorporated at position 111 ; Non-standard monomer：Yes (specific site not provided by mmCIF)	TRT FRAGMENT OF TRITON X-100 × 2 SO4 SULFATE ION × 1 CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；281 K；well solution 2.3M ammonium sulphate, 100 mM citric acid pH 5.6 and 200 mM NaCl	Resolution 2.51 Å R-free 0.300
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 618–736	Mutation：;2,2'-bipyridine alanine incorporated at position 111 ; Non-standard monomer：Yes (specific site not provided by mmCIF)	TRT FRAGMENT OF TRITON X-100 × 1 SO4 SULFATE ION × 1 CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；281 K；well solution 2.3M ammonium sulphate, 100 mM citric acid pH 5.6 and 200 mM NaCl	Resolution 2.51 Å R-free 0.300

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 8AF2	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1IKT LIGANDED STEROL CARRIER PROTEIN TYPE 2 (SCP-2) LIKE DOMAIN OF HUMAN MULTIFUNCTIONAL ENZYME TYPE 2 (MFE-2) Deposited 2001-05-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 618–736（119 aa） Fragment：C-terminal domain, Residues 618-736	Not recorded	SO4 SULFATE ION × 2 OXN OXTOXYNOL-10 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；ammonium sulfate, sodium chloride, Triton X-100, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.75 Å R-free 0.214
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain B 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain D 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain F 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain H 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain I 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain J 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1S9C Crystal structure analysis of the 2-enoyl-CoA hydratase 2 domain of human peroxisomal multifunctional enzyme type 2 Deposited 2004-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain K 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain Chain L 318–615（298 aa） Fragment：2-enoyl-coenzyme A hydratase 2 domain	Mutation：S318M, T319A, I559V, T615L Mutation：S318M, T319A, I559V, T615L	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；PEG 10000, HEPES, MnCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 3.00 Å R-free 0.265
1ZBQ Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD Deposited 2005-04-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN Chain B 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Lithium Sulphate monohydrate, 0.1M TRIS hydrochloride pH8.5, 30% w/v polyethylene glycol 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.19 Å R-free 0.236
1ZBQ Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD Deposited 2005-04-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN Chain D 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Lithium Sulphate monohydrate, 0.1M TRIS hydrochloride pH8.5, 30% w/v polyethylene glycol 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.19 Å R-free 0.236
1ZBQ Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD Deposited 2005-04-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN Chain F 1–304（304 aa） Fragment：N-terminal SHORT CHAIN DEHYDROGENASE DOMAIN	Not recorded	NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Lithium Sulphate monohydrate, 0.1M TRIS hydrochloride pH8.5, 30% w/v polyethylene glycol 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.19 Å R-free 0.236
6Z1W Crystal structure of human steroid carrier protein SL (SCP-2L) mutant A100C Deposited 2020-05-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 643–761（119 aa）	Mutation：A100C	OXN OXTOXYNOL-10 × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；2.2 M ammonium sulfate, 0.2 M NaCl and 0.1 M citric acid	Resolution 2.48 Å R-free 0.268
6Z1X Crystal structure of human steroid carrier protein SL (SCP-2L) mutant V83C Deposited 2020-05-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 643–761（119 aa）	Mutation：V83C	OXN OXTOXYNOL-10 × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；277 K；2.2 M ammonium sulfate, 0.2 M NaCl and 0.1 M citric acid	Resolution 2.09 Å R-free 0.237
8AF3 Sterol carrier protein Artifical metalloenzyme incorporating Q111C mutation coupled to 2,2'-bipyridine Deposited 2022-07-15	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 618–736（119 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	TRT FRAGMENT OF TRITON X-100 × 1 SO4 SULFATE ION × 2 CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；278 K；well solution 2.3M ammonium sulphate, 100 mM citric acid pH 5.6 and 200 mM NaCl	Resolution 1.52 Å R-free 0.239

6 other PDB entries and 13 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	DHB4_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–120； UniProt 618–736 Author chain B； PDBConstruct 2–120； UniProt 618–736

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	8af2
Deposition date deposition_date	2022-07-15
Structure title title	Human Sterol Carrier Protein with unnatural amino acid 2,2'-bipyridine alanine incorporated at position 111
Keywords keywords	;de novo protein, artificial metalloenzyme incorporating unnatural amino acid 2, 2-bipyridine, copper ion bound, METAL BINDING PROTEIN ;; METAL BINDING PROTEIN
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	22.00 Å
Radius of gyration Rg (electron density) rg_electron	21.07 Å
Forward intensity I(0) i0	12901100.00
Molecular weight molecular_weight	28910.0 kDa
Excluded volume excluded_volume	37057 Å³
Envelope volume envelope_volume	43801 Å³
Hydration-shell volume shell_volume	18086 Å³
Envelope diameter envelope_diameter	71.6 Å
Shell Rg shell_rg	26.49 Å
Envelope Rg envelope_rg	21.07 Å
Shape Rg shape_rg	21.03 Å
Total Rg total_rg	22.00 Å
Total atoms total_atoms	3875
Residues n_residues	244
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	68.6 Å
Rg (real space) rg_real	22.03 Å
Rg uncertainty (real space) rg_real_error	0.47 Å
I(0) (real space) i0_real	1.2900e+07
I(0) uncertainty (real space) i0_real_error	1.7280e+05
Rg (reciprocal space) rg_reciprocal	22.03 Å
I(0) (reciprocal space) i0_reciprocal	12900000.0000
Solution quality estimate total_estimate	0.8182
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	22.5 Å
Skewness Skewness skewness	0.329
Kurtosis Kurtosis kurtosis	-0.539
Angular range angular_range	— – 0.3600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	2109000.0000
Real-space data points n_real_points	68
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Enoyl-CoA hydratase 2
Molecular weight formula_weight	14300.6 kDa
EC 编号 ec_number	4.2.1.107,4.2.1.119
Mutation mutation	;2,2'-bipyridine alanine incorporated at position 111 ;
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	3896

MEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLXMILKDYAKLGSENLYFQ

来源 Source

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

Entity 2 Entity 2 non-polymer

Description description	FRAGMENT OF TRITON X-100
Molecular weight formula_weight	352.5 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	COPPER (II) ION
Molecular weight formula_weight	63.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	21

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8. Citations (1)

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Unit-cell length a length_a	34.512 Å
Unit-cell length b length_b	50.523 Å
Unit-cell length c length_c	62.211 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.73 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	monoclinic

Resolution resolution	2.510 Å
Low-resolution limit resolution_low	62.210 Å
R factor r_factor	0.2366
R_work r_work	0.2338
R_free r_free	0.2997

fit	/app/data/saxs_computation/af/8af2/8af2.fit
pddf	/app/data/pr_computation/af/8af2/8af2.pr.out
profile	/app/data/saxs_computation/af/8af2/8af2.dat

Human Sterol Carrier Protein with unnatural amino acid 2,2'-bipyridine alanine incorporated at position 111

1. Protein Identity and Related Structures Protein Identity & Related Structures

Enoyl-CoA hydratase 2

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction