6t98

Trypanothione Reductase from Leishmania infantum in complex with 9a

Method: X-RAY DIFFRACTION

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

Trypanothione reductase

Leishmania infantum

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein homooligomer	Homooligomer	Protein 2	4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine × 2 SULFATE ION × 12 GLYCEROL × 4 FLAVIN-ADENINE DINUCLEOTIDE × 2 DIMETHYL SULFOXIDE × 2 water × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	A4HSF7_LEIIN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–489； UniProt 1–488

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	6t98
Deposition date deposition_date	2019-10-26
Structure title title	Trypanothione Reductase from Leishmania infantum in complex with 9a
Keywords keywords	Inhibitor, Complex, Oxidoreductase, Leishmania, Drug, FLAVOPROTEIN; FLAVOPROTEIN
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.

6t98__assembly_1__model_1

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

Download this curve (.dat)

6t98__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

6t98__assembly_1__model_1 | P(r) · Pending

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

Rg（Guinier）	32.10 Å
Rg (electron density)	31.18 Å
Total Rg	31.67 Å
Atom count	7678
Residues	978
Excluded volume	135910 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`6t98__assembly_1__model_1`	dimeric （2）	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 (7)

Entity 1 Entity 1 polymer

Description description	Trypanothione reductase
Molecular weight formula_weight	52869.0 kDa
EC 编号 ec_number	1.8.1.12
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	3978

PMSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVFGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLMHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGAKISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLS

Source Source

Source organism organism	Leishmania infantum
NCBI taxonomy ID ncbi_taxonomy_id	5671
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
Molecular weight formula_weight	545.8 kDa
Source method src_method	syn
Copy count entity_count	1

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	6

Entity 4 Entity 4 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 5 Entity 5 non-polymer

Description description	FLAVIN-ADENINE DINUCLEOTIDE
Molecular weight formula_weight	785.5 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 non-polymer

Description description	DIMETHYL SULFOXIDE
Molecular weight formula_weight	78.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 7 Entity 7 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	130

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Unit-cell length a length_a	103.430 Å
Unit-cell length b length_b	103.430 Å
Unit-cell length c length_c	192.790 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	8

Space group space_group	P 41 21 2
Space-group number int_tables_number	92
Crystal system crystal_system	—

Resolution resolution	3.000 Å
Low-resolution limit resolution_low	68.380 Å
R factor r_factor	0.2170
R_work r_work	0.2149
R_free r_free	0.2571

Trypanothione Reductase from Leishmania infantum in complex with 9a

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

Trypanothione reductase

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

6t98__assembly_1__model_1

6t98__assembly_1__model_1 | I(q)

6t98__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 (7)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 non-polymer

Entity 7 Entity 7 water

7. Citations (1)

Trypanothione Reductase from Leishmania infantum in complex with 9a

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

Trypanothione reductase

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

6t98__assembly_1__model_1

6t98__assembly_1__model_1 | I(q)

6t98__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 (7)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 non-polymer

Entity 7 Entity 7 water

7. Citations (1)