3n8y

Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

Method: X-RAY DIFFRACTION D_max: 103.2 Å Quality: GOOD

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

Prostaglandin G/H synthase 1

Ovis aries

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Other combination Homooligomer Protein × 2 其他Polymer 5 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 32–584 Chain B； UniProt 32–584	Non-standard monomer：Yes (specific site not provided by mmCIF)	;beta-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 ; × 2 ;alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ;beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID × 2 BOG octyl beta-D-glucopyranoside × 4 SAL 2-HYDROXYBENZOIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.60 Å R-free 0.200

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 3N8Y	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CQE PROSTAGLANDIN H2 SYNTHASE-1 COMPLEX WITH FLURBIPROFEN Deposited 1999-06-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 21–600（580 aa） Chain B 21–600（580 aa）	Not recorded	BOG octyl beta-D-glucopyranoside × 5 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；CRYSTALLIZED BY HANGING DROP VAPOR DIFFUSION METHOD USING 1:1 RATIO OF PROTEIN SOLUTION (10 MG/ML IN 20 MM SODIUM PHOSPHATE BUFFER PH6.7, 100-200 MM NACL, 0.6% BETA-OCTYL GLUCOPYRANOSIDE, 0.1 MM FLURBIPORFEN) AND RESERVOIR OF 4-8% PEG 4000., VAPOR DIFFUSION, HANGING DROP	Resolution 3.10 Å R-free 0.226
1EBV OVINE PGHS-1 COMPLEXED WITH SALICYL HYDROXAMIC ACID Deposited 2000-01-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 33–583（551 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 SCL ACETIC ACID SALICYLOYL-AMINO-ESTER × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；PEG4000, sodium phosphate, octyl glucoside, sodium chloride, diethyldithiocarbamate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 3.20 Å R-free 0.248
1EQG THE 2.6 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH IBUPROFEN Deposited 2000-04-04	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 20–599（580 aa） Chain B 20–599（580 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 10 BOG octyl beta-D-glucopyranoside × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IBP IBUPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；277 K；PEG-4000, sodium chloride, beta-octyl glucoside, potassium phosphate (dibasic), pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 4.0K	Resolution 2.61 Å R-free 0.250
1EQH THE 2.7 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH FLURBIPROFEN Deposited 2000-04-04	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 20–599（580 aa） Chain B 20–599（580 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 10 BOG octyl beta-D-glucopyranoside × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；PEG-4000, sodium chloride, beta-octyl glucoside, potassium phosphate (dibasic), pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 18K	Resolution 2.70 Å R-free 0.242
1HT5 THE 2.75 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH METHYL ESTER FLURBIPROFEN Deposited 2000-12-28	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 32–582（551 aa） Chain B 32–582（551 aa）	Not recorded	BOG octyl beta-D-glucopyranoside × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 10 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FL2 FLURBIPROFEN METHYL ESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；PEG-4000, SODIUM CHLORIDE,BETA-OCTYL GLUCOSIDE, POTASSIUM PHOSPHATE (DIBASIC), pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.75 Å R-free 0.252
1HT8 THE 2.7 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH ALCLOFENAC Deposited 2000-12-29	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 32–582（551 aa） Chain B 32–582（551 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 BOG octyl beta-D-glucopyranoside × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；PEG-4000, SODIUM CHLORIDE, BETA-OCTYL GLUCOSIDE, POTASSIUM PHOSPHATE (DIBASIC), pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.69 Å R-free 0.242
1PRH THE X-RAY CRYSTAL STRUCTURE OF THE MEMBRANE PROTEIN PROSTAGLANDIN H2 SYNTHASE-1 Deposited 1994-03-07	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 33–586（554 aa） Chain B 33–586（554 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 3.50 Å R-free 0.316
1U67 Crystal Structure of Arachidonic Acid Bound to a Mutant of Prostagladin H Synthase-1 that Forms Predominantly 11-HPETE. Deposited 2004-07-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–600（600 aa）	Mutation：V349A,W387F	BOG octyl beta-D-glucopyranoside × 8 COH PROTOPORPHYRIN IX CONTAINING CO × 2 ACD ARACHIDONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；273 K；Sodium Citrate, Lithium Chloride, Sodium Azide, N-Octyl Glucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.10 Å R-free 0.311
2AYL 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX-reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed With Flurbiprofen Deposited 2005-09-07	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	BOG octyl beta-D-glucopyranoside × 7 FLP FLURBIPROFEN × 2 MNH MANGANESE PROTOPORPHYRIN IX × 2 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；20MM SODIUM PHOSPHATE, 100-200MM NACL, 0.6% BOG, 1MM NSAID AGAINST RESERVOIR OF 4-8% PEG-4000, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.00 Å R-free 0.237
2OYE Indomethacin-(R)-alpha-ethyl-ethanolamide bound to Cyclooxygenase-1 Deposited 2007-02-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 1–600（600 aa）	Not recorded	BOG octyl beta-D-glucopyranoside × 4 FLC CITRATE ANION × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IM8 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；273 K；Sodium Citrate, Lithium Chloride, Sodium Azide, and beta-octylglucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.85 Å R-free 0.292
2OYU Indomethacin-(S)-alpha-ethyl-ethanolamide bound to Cyclooxygenase-1 Deposited 2007-02-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain P 1–600（600 aa）	Not recorded	BOG octyl beta-D-glucopyranoside × 4 IMS 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；273 K；Sodium Citrate, Lithium Chloride, Sodium Azide, and beta-octylglucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.70 Å R-free 0.292
3KK6 Crystal Structure of Cyclooxygenase-1 in complex with celecoxib Deposited 2009-11-04	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE × 2 BOG octyl beta-D-glucopyranoside × 4 FLC CITRATE ANION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, vapor diffusion, temperature 273K	Resolution 2.75 Å R-free 0.242
3N8V Crystal Structure of Unoccupied Cyclooxygenase-1 Deposited 2010-05-28	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 BOG octyl beta-D-glucopyranoside × 5 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 3.05 Å R-free 0.235
3N8W Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer mutant in complex with Flurbiprofen Deposited 2010-05-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Fragment：Chain B Chain B 32–584（553 aa）	Mutation：R120Q	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 1 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.75 Å R-free 0.201
3N8X Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide Deposited 2010-05-28	Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.75 Å R-free 0.227
3N8Z Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen Deposited 2010-05-28	Different mutation/modification Different ligand/ion Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 BOG octyl beta-D-glucopyranoside × 5 FLP FLURBIPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K	Resolution 2.90 Å R-free 0.207
4O1Z Crystal Structure of Ovine Cyclooxygenase-1 Complex with Meloxicam Deposited 2013-12-16	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–600（569 aa） Fragment：UNP residues 32-600 Chain B 32–600（569 aa） Fragment：UNP residues 32-600	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MXM 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；Sodium Citrate, Lithium Chloride, Sodium Azide, beta-octylglucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.40 Å R-free 0.173
5U6X COX-1:P6 COMPLEX STRUCTURE Deposited 2016-12-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–600（600 aa） Chain B 1–600（600 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 P6A 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；273 K；SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, PH 6.5	Resolution 2.93 Å R-free 0.234
5WBE COX-1:MOFEZOLAC COMPLEX STRUCTURE Deposited 2017-06-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–600（600 aa） Chain B 1–600（600 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 BOG octyl beta-D-glucopyranoside × 3 63X Mofezolac × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；278 K；0.5-0.9 M LiCl, 0.7 M sodium citrate pH 6.5, 1 mM sodium azide and 0.3 %(w/v) beta-OG	Resolution 2.75 Å R-free 0.229
7JXT Ovine COX-1 in complex with the subtype-selective derivative 2a Deposited 2020-08-27	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 32–584（553 aa） Chain B 32–584（553 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 W8M 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；296 K；0.5-0.9 M LiCl, 0.7 M sodium citrate pH 6.5, 1 mM sodium azide and 0.3 %(w/v) beta-OG	Resolution 3.35 Å R-free 0.250

20 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	PGH1_SHEEP
Isoform	—
PDB entities	1, 2
Chains and sequence ranges	Author chain A； PDBConstruct 1–553； UniProt 32–584 Author chain B； PDBConstruct 1–553； UniProt 32–584

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.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3n8y
Deposition date deposition_date	2010-05-28
Structure title title	Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac
Keywords keywords	cox-1, cyclooxygenase, peroxidase, prostaglandin, heme, aspirin acetylation, diclofenac, merohedral twinned, OXIDOREDUCTASE; OXIDOREDUCTASE
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	32.38 Å
Radius of gyration Rg (electron density) rg_electron	31.46 Å
Forward intensity I(0) i0	249055000.00
Molecular weight molecular_weight	131000.0 kDa
Excluded volume excluded_volume	165340 Å³
Envelope volume envelope_volume	199150 Å³
Hydration-shell volume shell_volume	50554 Å³
Envelope diameter envelope_diameter	113.7 Å
Shell Rg shell_rg	40.23 Å
Envelope Rg envelope_rg	31.54 Å
Shape Rg shape_rg	31.45 Å
Total Rg total_rg	32.18 Å
Total atoms total_atoms	9241
Residues n_residues	1105
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	103.2 Å
Rg (real space) rg_real	32.24 Å
Rg uncertainty (real space) rg_real_error	0.52 Å
I(0) (real space) i0_real	2.4910e+08
I(0) uncertainty (real space) i0_real_error	3.8880e+06
Rg (reciprocal space) rg_reciprocal	32.30 Å
I(0) (reciprocal space) i0_reciprocal	249100000.0000
Solution quality estimate total_estimate	0.8979
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	0
Primary peak position r_peak_primary	— Å
Skewness Skewness skewness	0.239
Kurtosis Kurtosis kurtosis	-0.436
Angular range angular_range	— – 0.2450 Å⁻¹
Current regularization parameter α current_alpha	0.0001
Highest regularization parameter α highest_alpha	93760000.0000
Real-space data points n_real_points	50
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.902; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.968

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (11)

Entity 1 Entity 1 polymer

Description description	Prostaglandin G/H synthase 1
Molecular weight formula_weight	63724.1 kDa
EC 编号 ec_number	1.14.99.1
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	9465

PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPD

来源 Source

来源生物 organism	Ovis aries
通用名 common_name	sheep
NCBI Class编号 ncbi_taxonomy_id	9940
宿主生物 host_organism	Spodoptera frugiperda

Entity 2 Entity 2 polymer

Description description	Prostaglandin G/H synthase 1
Molecular weight formula_weight	63766.2 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B

来源 Source

来源生物 organism	Ovis aries
通用名 common_name	sheep
NCBI Class编号 ncbi_taxonomy_id	9940
宿主生物 host_organism	Spodoptera frugiperda

Entity 3 Entity 3 branched

Description description	;beta-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 ;
Molecular weight formula_weight	748.7 kDa
Source method src_method	man
Copy count entity_count	2

Entity 4 Entity 4 branched

Description description	;alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
Molecular weight formula_weight	910.8 kDa
Source method src_method	man
Copy count entity_count	1

Entity 5 Entity 5 branched

Description description	2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	424.4 kDa
Source method src_method	man
Copy count entity_count	1

Entity 6 Entity 6 branched

Description description	;beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
Molecular weight formula_weight	748.7 kDa
Source method src_method	man
Copy count entity_count	1

Entity 7 Entity 7 non-polymer

Description description	PROTOPORPHYRIN IX CONTAINING FE
Molecular weight formula_weight	616.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 8 Entity 8 non-polymer

Description description	2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
Molecular weight formula_weight	296.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 9 Entity 9 non-polymer

Description description	octyl beta-D-glucopyranoside
Molecular weight formula_weight	292.4 kDa
Source method src_method	man
Copy count entity_count	4

Entity 10 Entity 10 non-polymer

Description description	2-HYDROXYBENZOIC ACID
Molecular weight formula_weight	138.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 11 Entity 11 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	142

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7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d3n8ya1
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.11 — EGF/Laminin
Family Family family	g.3.11.1 — EGF-type module

Domain ID domain_id	d3n8ya2
Class class	a — All alpha proteins
Fold Fold fold	a.93 — Heme-dependent peroxidases
Superfamily Superfamily superfamily	a.93.1 — Heme-dependent peroxidases
Family Family family	a.93.1.2 — Myeloperoxidase-like

Domain ID domain_id	d3n8yb1
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.11 — EGF/Laminin
Family Family family	g.3.11.1 — EGF-type module

Domain ID domain_id	d3n8yb2
Class class	a — All alpha proteins
Fold Fold fold	a.93 — Heme-dependent peroxidases
Superfamily Superfamily superfamily	a.93.1 — Heme-dependent peroxidases
Family Family family	a.93.1.2 — Myeloperoxidase-like

CATH v4.4 (4 domains)

Domain ID domain_id	3n8yA01
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	25 — Laminin
Homologous superfamily homologous superfamily	10 — Laminin

Domain ID domain_id	3n8yA02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily	10 — Haem peroxidase domain superfamily, animal type

Domain ID domain_id	3n8yB01
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	25 — Laminin
Homologous superfamily homologous superfamily	10 — Laminin

Domain ID domain_id	3n8yB02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily	10 — Haem peroxidase domain superfamily, animal type

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8. Citations (1)

▶

Unit-cell length a length_a	182.327 Å
Unit-cell length b length_b	182.327 Å
Unit-cell length c length_c	103.106 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 65
Space-group number int_tables_number	170
Crystal system crystal_system	—

Resolution resolution	2.600 Å
Low-resolution limit resolution_low	29.840 Å
R factor r_factor	0.1840
R_work r_work	0.1840
R_free r_free	0.2000

fit	/app/data/saxs_computation/n8/3n8y/3n8y.fit
pddf	/app/data/pr_computation/n8/3n8y/3n8y.pr.out
profile	/app/data/saxs_computation/n8/3n8y/3n8y.dat

Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

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

Prostaglandin G/H synthase 1

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

6. Entities and Polymers Entities & Polymers (11)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 branched

Entity 4 Entity 4 branched

Entity 5 Entity 5 branched

Entity 6 Entity 6 branched

Entity 7 Entity 7 non-polymer

Entity 8 Entity 8 non-polymer

Entity 9 Entity 9 non-polymer

Entity 10 Entity 10 non-polymer

Entity 11 Entity 11 water

7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)