SAXSdb — 8p44

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

MPXVgp165

Monkeypox virus

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–195 Chain B； UniProt 1–195	Not recorded	WY8 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；291 K；200 mM ammonium nitrate, 20% w/v PEG 3.350	Resolution 1.93 Å R-free 0.261
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 1–195 Chain D； UniProt 1–195	Not recorded	WY8 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；291 K；200 mM ammonium nitrate, 20% w/v PEG 3.350	Resolution 1.93 Å R-free 0.261

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 8P44	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
8C9K Structure of Mpox virus poxin Deposited 2023-01-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa） Chain B 1–195（195 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；100 mM HEPES pH 7.5, 10% (w/v) PEG 8000	Resolution 1.72 Å R-free 0.228
8C9K Structure of Mpox virus poxin Deposited 2023-01-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–195（195 aa） Chain D 1–195（195 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；100 mM HEPES pH 7.5, 10% (w/v) PEG 8000	Resolution 1.72 Å R-free 0.228
8ORV Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203 Deposited 2023-04-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa）	Not recorded	VZ6 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；40% (v/v) PEG 300; 0.1M phosphate-citrate, pH 4.2	Resolution 1.65 Å R-free 0.224
9XUJ Crystal structure of MPXV poxin Deposited 2025-11-24	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa） Chain B 1–195（195 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Succinic acid pH 7.0, 15% w/v Polyethylene glycol 3,350	Resolution 1.75 Å R-free 0.235
9XUJ Crystal structure of MPXV poxin Deposited 2025-11-24	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–195（195 aa） Chain D 1–195（195 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Succinic acid pH 7.0, 15% w/v Polyethylene glycol 3,350	Resolution 1.75 Å R-free 0.235
9XUP Crystal structure of MPXV poxin in complex with Gp[2'-5']Ap[3'] Deposited 2025-11-24	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa） Chain B 1–195（195 aa）	Not recorded	9BG 2',5'-GpAp × 2 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25% w/v Polyethylene glycol 1,500	Resolution 2.01 Å R-free 0.227
9XUT Crystal structure of MPXV poxin in complex with 3'3'-cGAMP Deposited 2025-11-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa） Chain B 1–195（195 aa）	Not recorded	4BW 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES pH 7.5, 12% w/v Polyethylene glycol 3,350	Resolution 1.81 Å R-free 0.216
9XUT Crystal structure of MPXV poxin in complex with 3'3'-cGAMP Deposited 2025-11-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–195（195 aa） Chain D 1–195（195 aa）	Not recorded	4BW 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES pH 7.5, 12% w/v Polyethylene glycol 3,350	Resolution 1.81 Å R-free 0.216
9XUU Crystal structure of MPXV poxin in complex with c-di-GMP Deposited 2025-11-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–195（195 aa） Chain B 1–195（195 aa）	Not recorded	C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BICINE pH 8.5, 8% w/v Polyethylene glycol monomethyl ether 5,000	Resolution 1.94 Å R-free 0.202
9XUU Crystal structure of MPXV poxin in complex with c-di-GMP Deposited 2025-11-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–195（195 aa） Chain D 1–195（195 aa）	Not recorded	C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BICINE pH 8.5, 8% w/v Polyethylene glycol monomethyl ether 5,000	Resolution 1.94 Å R-free 0.202

6 other PDB entries and 10 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	A0A7H0DNF0_MONPV
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–198； UniProt 1–195 Author chain B； PDBConstruct 4–198； UniProt 1–195 Author chain C； PDBConstruct 4–198； UniProt 1–195 Author chain D； PDBConstruct 4–198； UniProt 1–195

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	8p44
Deposition date deposition_date	2023-05-19
Structure title title	Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1202D
Keywords keywords	mpox, monkeypox, virus, poxin, VIRAL PROTEIN; VIRAL 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	34.75 Å
Radius of gyration Rg (electron density) rg_electron	34.57 Å
Forward intensity I(0) i0	127725000.00
Molecular weight molecular_weight	88983.0 kDa
Excluded volume excluded_volume	110340 Å³
Envelope volume envelope_volume	143650 Å³
Hydration-shell volume shell_volume	35412 Å³
Envelope diameter envelope_diameter	116.4 Å
Shell Rg shell_rg	40.15 Å
Envelope Rg envelope_rg	34.23 Å
Shape Rg shape_rg	34.58 Å
Total Rg total_rg	34.93 Å
Total atoms total_atoms	6250
Residues n_residues	772
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	114.2 Å
Rg (real space) rg_real	34.91 Å
Rg uncertainty (real space) rg_real_error	0.77 Å
I(0) (real space) i0_real	1.2770e+08
I(0) uncertainty (real space) i0_real_error	2.0310e+06
Rg (reciprocal space) rg_reciprocal	34.82 Å
I(0) (reciprocal space) i0_reciprocal	127700000.0000
Solution quality estimate total_estimate	0.8643
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	29.8 Å
Skewness Skewness skewness	0.369
Kurtosis Kurtosis kurtosis	-0.677
Angular range angular_range	— – 0.2300 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	24430000.0000
Real-space data points n_real_points	47
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.838; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.869; Smooth: 0.848

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	MPXVgp165
Molecular weight formula_weight	22509.9 kDa
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D
Atom count atom_count	6874

SMAMFYAHAFGGYDENLHAFPGISSTVANDVRKYSVVSVYNKKYNIVKNKYMWCNSQVNKRYIGALLPMFECNEYLQIGDPIHDLEGNQISIVTYRHKNYYALSGIGYESLDLCLEGVGIHHHVLETGNAVYGKVQHEYSTIKEKAKEMNALKPGPIIDYHVWIGDCVCQVTTVDVHGKEIMRMRFKRGAVLPIPNLV

来源 Source

来源生物 organism	Monkeypox virus
NCBI Class编号 ncbi_taxonomy_id	10244
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	;9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one ;
Molecular weight formula_weight	693.5 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	591

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8. Citations (1)

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Unit-cell length a length_a	54.212 Å
Unit-cell length b length_b	91.222 Å
Unit-cell length c length_c	93.098 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.03 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

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

Resolution resolution	1.930 Å
Low-resolution limit resolution_low	46.860 Å
R factor r_factor	0.2243
R_work r_work	0.2223
R_free r_free	0.2609

fit	/app/data/saxs_computation/p4/8p44/8p44.fit
pddf	/app/data/pr_computation/p4/8p44/8p44.pr.out
profile	/app/data/saxs_computation/p4/8p44/8p44.dat

Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1202D

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

MPXVgp165

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