4cqj

Fluorinase substrate flexibility enables last step aqueous and ambient 18F fluorination of a RGD peptide for positron emission tomography

Method: X-RAY DIFFRACTION

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

;5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE ;

STREPTOMYCES CATTLEYA

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 3	5'-deoxy-2-ethynyl-5'-fluoroadenosine × 3 water × 3	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	Q70GK9_STRCT
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–299； UniProt 1–299 Author chain B； PDBConstruct 1–299； UniProt 1–299 Author chain C； PDBConstruct 1–299； UniProt 1–299

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	4cqj
Deposition date deposition_date	2014-02-17
Structure title title	Fluorinase substrate flexibility enables last step aqueous and ambient 18F fluorination of a RGD peptide for positron emission tomography
Keywords keywords	TRANSFERASE; TRANSFERASE
Experimental Method method	X-RAY DIFFRACTION

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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

4cqj__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

4cqj__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

4cqj__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	28.59 Å
Rg (electron density)	27.50 Å
Total Rg	28.32 Å
Atom count	6717
Residues	873
Excluded volume	118860 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`4cqj__assembly_1__model_1`	trimeric （3）	Success	4.1.3-1-20251215 (887e7ef)	View Download

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	;5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE ;
Molecular weight formula_weight	32401.5 kDa
EC 编号 ec_number	2.5.1.63
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	6800

MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYSREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR

Source Source

Source organism organism	STREPTOMYCES CATTLEYA
NCBI taxonomy ID ncbi_taxonomy_id	29303
Host organism host_organism	ESCHERICHIA COLI

Entity 2 Entity 2 non-polymer

Description description	5'-deoxy-2-ethynyl-5'-fluoroadenosine
Molecular weight formula_weight	293.3 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	83

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6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d4cqja1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

Domain ID domain_id	d4cqja2
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

Domain ID domain_id	d4cqjb1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

Domain ID domain_id	d4cqjb2
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

Domain ID domain_id	d4cqjc1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.132 — Bacterial fluorinating enzyme, N-terminal domain
Superfamily Superfamily superfamily	c.132.1 — Bacterial fluorinating enzyme, N-terminal domain
Family Family family	c.132.1.1 — Bacterial fluorinating enzyme, N-terminal domain

Domain ID domain_id	d4cqjc2
Class class	b — All beta proteins
Fold Fold fold	b.141 — Bacterial fluorinating enzyme, C-terminal domain
Superfamily Superfamily superfamily	b.141.1 — Bacterial fluorinating enzyme, C-terminal domain
Family Family family	b.141.1.1 — Bacterial fluorinating enzyme, C-terminal domain

CATH v4.4 (6 domains)

Domain ID domain_id	4cqjA01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	4cqjA02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

Domain ID domain_id	4cqjB01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	4cqjB02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

Domain ID domain_id	4cqjC01
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	10790 — S-adenosyl-l-methionine hydroxide adenosyltransferase, N-terminal

Domain ID domain_id	4cqjC02
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
Homologous superfamily homologous superfamily	90 — Bacterial fluorinating enzyme like

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Unit-cell length a length_a	110.490 Å
Unit-cell length b length_b	115.050 Å
Unit-cell length c length_c	74.970 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	111.63 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	12

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	2.440 Å
Low-resolution limit resolution_low	76.620 Å
R factor r_factor	0.1779
R_work r_work	0.1755
R_free r_free	0.2221

Fluorinase substrate flexibility enables last step aqueous and ambient 18F fluorination of a RGD peptide for positron emission tomography

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

;5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE ;

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

4cqj__assembly_1__model_1

4cqj__assembly_1__model_1 | I(q)

4cqj__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

CATH v4.4 (6 domains)

7. Citations (1)

Fluorinase substrate flexibility enables last step aqueous and ambient 18F fluorination of a RGD peptide for positron emission tomography

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

;5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE ;

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

4cqj__assembly_1__model_1

4cqj__assembly_1__model_1 | I(q)

4cqj__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 water

6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

CATH v4.4 (6 domains)

7. Citations (1)