SAXSdb — 3rix

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

Luciferin 4-monooxygenase

OrganismNot specified

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 1–550	Not recorded	923 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 8.5；277 K；25% (v/v) PEG 400, 20% (v/v) PEG 3350, 0.1 M MgCl2, 0.1 M Tris, pH 8.5, vapor diffusion, temperature 277K	Resolution 1.70 Å R-free 0.218

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 3RIX	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BA3 FIREFLY LUCIFERASE IN COMPLEX WITH BROMOFORM Deposited 1998-04-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	MBR TRIBROMOMETHANE × 2	X-RAY DIFFRACTION X-ray crystallization conditions microbatch under oil；pH 7.8；283 K；2 MICROLITRE OF LUCIFERASE (20 MG/ML) IN 0.2M AMMONIUM SULFATE, 0.001M EDTA, 0.001M DTT, 10% GLYCEROL, 25% ETHYLENE GLYCOL, 0.025M TRIS-HCL PH7.8 + 2 MICROLITRE 0.5M LITHIUM SULFATE, 26% PEG 8000, 0.1M TRIS-HCL PH7.8 AT 10 DEGREES CELSIUS IN MICROBATCH UNDER OIL., microbatch under oil, temperature 283K	Resolution 2.20 Å R-free 0.239
1LCI FIREFLY LUCIFERASE Deposited 1996-06-01	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions microbatch under oil；pH 7.8；283 K；2 MICROLITRE OF LUCIFERASE (20 MG/ML) IN 0.2M AMMONIUM SULFATE, 0.001M EDTA, 0.001M DTT, 10% GLYCEROL, 25% ETHYLENE GLYCOL, 0.025M TRIS-HCL PH7.8 + 2 MICROLITRE 0.5M LITHIUM SULFATE, 26% PEG 8000, 0.1M TRIS-HCL PH7.8 AT 10 DEGREES CELSIUS IN MICROBATCH UNDER OIL. CRYOPROTECTANT SOLUTION: 8% PEG 8000, 10% GLYCEROL, 12.5% ETHYLENE GLYCOL, 0.1M TRIS-HCL PH7.8, microbatch under oil, temperature 283K	Resolution 2.00 Å R-free 0.265
3IEP Firefly luciferase apo structure (P41 form) Deposited 2009-07-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；30% PEG 1500, 8% MPD, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, temperature 277K	Resolution 2.10 Å R-free 0.221
3IER Firefly luciferase apo structure (P41 form) with PEG 400 bound Deposited 2009-07-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；25% PEG 400, 20% PEG 3350, 0.1M MgCl2, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, temperature 277K	Resolution 2.05 Å R-free 0.225
3IES Firefly luciferase inhibitor complex Deposited 2009-07-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	M24 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；30% PEG 1500, 8% MPD, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, temperature 277K	Resolution 2.00 Å R-free 0.218
4E5D 2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex Deposited 2012-03-14	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；25% (v/v) PEG 400, 20% (v/v) PEG 3350, 0.1 M MgCl2, 0.1 M Tris, pH 8.5, vapor diffusion, temperature 277K	Resolution 2.20 Å R-free 0.232
4G36 Photinus pyralis luciferase in the adenylate-forming conformation bound to DLSA Deposited 2012-07-13	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；300 mM Na/K Tartrate, 20% PEG 6000, 100 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.62 Å R-free 0.238
4G36 Photinus pyralis luciferase in the adenylate-forming conformation bound to DLSA Deposited 2012-07-13	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–550（550 aa）	Not recorded	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；300 mM Na/K Tartrate, 20% PEG 6000, 100 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.62 Å R-free 0.238
4G37 Structure of cross-linked firefly luciferase in second catalytic conformation Deposited 2012-07-13	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 1–550（550 aa）	Mutation：C82S, I108C, T214A, A215L, C216A, I232A, C258S, F295L, E354K, C391S, Y447C	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1 XLX 4,4'-(ethylenediimino)bis[4-oxobutyrate] × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；273 K；30 % PEG 4000, 50 mM NaCl, 50 mM HEPPS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K	Resolution 2.40 Å R-free 0.259
4G37 Structure of cross-linked firefly luciferase in second catalytic conformation Deposited 2012-07-13	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–550（550 aa）	Mutation：C82S, I108C, T214A, A215L, C216A, I232A, C258S, F295L, E354K, C391S, Y447C	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1 XLX 4,4'-(ethylenediimino)bis[4-oxobutyrate] × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；273 K；30 % PEG 4000, 50 mM NaCl, 50 mM HEPPS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K	Resolution 2.40 Å R-free 0.259
5DV9 Crystal structure of the Luciferase Deposited 2015-09-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；293 K；Li2SO4, PEG 8000, Tris	Resolution 2.40 Å R-free 0.241
5DWV Crystal structure of the Luciferase complexed with substrate analogue Deposited 2015-09-23	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	5J4 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；293 K；Li2SO4, PEG8000, Tris	Resolution 2.30 Å R-free 0.228
5GYZ luciferase AMP/7-cy-L complex Deposited 2016-09-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–438（435 aa） Fragment：UNP residues 4-438	Not recorded	7BV (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid × 1 AMP ADENOSINE MONOPHOSPHATE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；293 K；Sodium malonate, PEG3350	Resolution 2.40 Å R-free 0.227
5GZ2 luciferase complex with 7-cy-L Deposited 2016-09-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–438（436 aa） Fragment：UNP residues 3-438	Not recorded	7BV (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；Sodium malonate , PEG3350	Resolution 2.00 Å R-free 0.239
5KYT Structure of Photinus pyralis Luciferase red light emitting variant Deposited 2016-07-22	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 1–550（550 aa）	Mutation：S284T	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；23 % PEG 8000, 300 mM Na/K tartrate, 1.00 mM Tris	Resolution 2.00 Å R-free 0.218
5KYT Structure of Photinus pyralis Luciferase red light emitting variant Deposited 2016-07-22	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–550（550 aa）	Mutation：S284T	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1 EDO 1,2-ETHANEDIOL × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；23 % PEG 8000, 300 mM Na/K tartrate, 1.00 mM Tris	Resolution 2.00 Å R-free 0.218
5KYV Structure of Photinus pyralis Luciferase green shifted light emitting variant Deposited 2016-07-22	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 1–550（550 aa）	Mutation：V241I, G246A, F250S	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1 TLA L(+)-TARTARIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；23 % PEG 8000, 200 mM Na/K tartrate, 1.00 mM Tris	Resolution 2.50 Å R-free 0.247
5KYV Structure of Photinus pyralis Luciferase green shifted light emitting variant Deposited 2016-07-22	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–550（550 aa）	Mutation：V241I, G246A, F250S	SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.4；293 K；23 % PEG 8000, 200 mM Na/K tartrate, 1.00 mM Tris	Resolution 2.50 Å R-free 0.247
5WYS luciferase with inhibitor 3i Deposited 2017-01-15	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–550（550 aa）	Not recorded	7V6 5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；293 K；0.5 M Li2SO4, 15% PEG8000, 0.1 M Tris	Resolution 3.00 Å R-free 0.270
6HPS Near-infrared dual bioluminescence imaging in vivo using infra-luciferin Deposited 2018-09-21	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–546（543 aa）	Not recorded	GKH [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；150 mM ammonium sulfate, 50 mM HEPES pH 7.0, 2% PEG 1000	Resolution 3.10 Å R-free 0.333
6HPS Near-infrared dual bioluminescence imaging in vivo using infra-luciferin Deposited 2018-09-21	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 4–546（543 aa）	Not recorded	GKH [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；150 mM ammonium sulfate, 50 mM HEPES pH 7.0, 2% PEG 1000	Resolution 3.10 Å R-free 0.333
6Q2M Crystal structure of Photinus pyralis Luciferase Pps6 mutant in complex with DLSA Deposited 2019-08-08	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 1–550（550 aa）	Mutation：T214N, A222C, Y255F, S276T, H332N, E354N	SO4 SULFATE ION × 1 DYD (2S,5S)-hexane-2,5-diol × 2 EDO 1,2-ETHANEDIOL × 16 SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；0.05M EPPS pH 8.5, 25% PEG4000, 2% 2,5 Hexanediol	Resolution 2.75 Å R-free 0.218
6Q2M Crystal structure of Photinus pyralis Luciferase Pps6 mutant in complex with DLSA Deposited 2019-08-08	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–550（550 aa）	Mutation：T214N, A222C, Y255F, S276T, H332N, E354N	SO4 SULFATE ION × 3 EDO 1,2-ETHANEDIOL × 7 SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；0.05M EPPS pH 8.5, 25% PEG4000, 2% 2,5 Hexanediol	Resolution 2.75 Å R-free 0.218
6Q2M Crystal structure of Photinus pyralis Luciferase Pps6 mutant in complex with DLSA Deposited 2019-08-08	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–550（550 aa）	Mutation：T214N, A222C, Y255F, S276T, H332N, E354N	SO4 SULFATE ION × 2 DYD (2S,5S)-hexane-2,5-diol × 2 EDO 1,2-ETHANEDIOL × 16 SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；0.05M EPPS pH 8.5, 25% PEG4000, 2% 2,5 Hexanediol	Resolution 2.75 Å R-free 0.218

17 other PDB entries and 24 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	LUCI_PHOPY
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–550； UniProt 1–550

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	3rix
Deposition date deposition_date	2011-04-14
Structure title title	1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex
Keywords keywords	;oxidoreductase, monooxygenase, photoprotein, luminescence, aspulvinone, natural product extracts, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex ;; OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
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	22.53 Å
Radius of gyration Rg (electron density) rg_electron	21.34 Å
Forward intensity I(0) i0	34854400.00
Molecular weight molecular_weight	47658.0 kDa
Excluded volume excluded_volume	60439 Å³
Envelope volume envelope_volume	67717 Å³
Hydration-shell volume shell_volume	25883 Å³
Envelope diameter envelope_diameter	72.4 Å
Shell Rg shell_rg	28.63 Å
Envelope Rg envelope_rg	21.53 Å
Shape Rg shape_rg	21.34 Å
Total Rg total_rg	22.21 Å
Total atoms total_atoms	3365
Residues n_residues	428
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	69.9 Å
Rg (real space) rg_real	22.41 Å
Rg uncertainty (real space) rg_real_error	0.34 Å
I(0) (real space) i0_real	3.4850e+07
I(0) uncertainty (real space) i0_real_error	4.3720e+05
Rg (reciprocal space) rg_reciprocal	22.44 Å
I(0) (reciprocal space) i0_reciprocal	34850000.0000
Solution quality estimate total_estimate	0.9051
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.5 Å
Skewness Skewness skewness	0.178
Kurtosis Kurtosis kurtosis	-0.463
Angular range angular_range	— – 0.3550 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	8575000.0000
Real-space data points n_real_points	67
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.994

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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	Luciferin 4-monooxygenase
Molecular weight formula_weight	60819.0 kDa
EC 编号 ec_number	1.13.12.7
Source method src_method	nat
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	3673

MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL

Entity 2 Entity 2 non-polymer

Description description	;(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one ;
Molecular weight formula_weight	464.5 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	283

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d3rixa_
Class class	e — Multi-domain proteins (alpha and beta)
Fold Fold fold	e.23 — Acetyl-CoA synthetase-like
Superfamily Superfamily superfamily	e.23.1 — Acetyl-CoA synthetase-like
Family Family family	e.23.1.1 — Acetyl-CoA synthetase-like

CATH v4.4 (1 domains)

Domain ID domain_id	3rixA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	12780 — ANL, N-terminal domain

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8. Citations (1)

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Unit-cell length a length_a	83.738 Å
Unit-cell length b length_b	83.738 Å
Unit-cell length c length_c	96.913 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 41
Space-group number int_tables_number	76
Crystal system crystal_system	—

Resolution resolution	1.700 Å
Low-resolution limit resolution_low	38.435 Å
R factor r_factor	0.1913
R_work r_work	0.1899
R_free r_free	0.2179

fit	/app/data/saxs_computation/ri/3rix/3rix.fit
pddf	/app/data/pr_computation/ri/3rix/3rix.pr.out
profile	/app/data/saxs_computation/ri/3rix/3rix.dat

1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex

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

Luciferin 4-monooxygenase

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