SAXSdb — 3rv8

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

Isochorismate synthase/isochorismate-pyruvate lyase mbtI

Mycobacterium tuberculosis

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein monomer	Monomer	Protein 1	3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid × 1 water × 1	Consistent with protein count
2	Protein monomer	Monomer	Protein 1	3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid × 1 water × 1	Consistent with protein count
3	Protein monomer	Monomer	Protein 1	3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid × 1 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid × 1 water × 1	Consistent with protein count
4	Protein monomer	Monomer	Protein 1	3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid × 1 water × 1	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	MBTI_MYCTU
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–450； UniProt 1–450 Author chain B； PDBConstruct 1–450； UniProt 1–450 Author chain C； PDBConstruct 1–450； UniProt 1–450 Author chain D； PDBConstruct 1–450； UniProt 1–450

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	3rv8
Deposition date deposition_date	2011-05-06
Structure title title	Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group
Keywords keywords	;Structural Genomics, TB Structural Genomics Consortium, TBSGC, salicylate synthase, chorismate binding, ISOMERASE-ISOMERASE INHIBITOR complex ;; ISOMERASE/ISOMERASE INHIBITOR
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.

3rv8__assembly_2__model_1

Assembly 2 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

3rv8__assembly_2__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

3rv8__assembly_2__model_1 | P(r) · Pending

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

Rg（Guinier）	22.26 Å
Rg (electron density)	21.02 Å
Total Rg	21.91 Å
Atom count	3250
Residues	432
Excluded volume	57517 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`3rv8__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`3rv8__assembly_2__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
3	1	`3rv8__assembly_3__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
4	1	`3rv8__assembly_4__model_1`	monomeric （1）	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 (4)

Entity 1 Entity 1 polymer

Description description	Isochorismate synthase/isochorismate-pyruvate lyase mbtI
Molecular weight formula_weight	48811.2 kDa
EC 编号 ec_number	4.1.3.-, 5.4.4.2
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	13158

MSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVARQ

Source Source

Source organism organism	Mycobacterium tuberculosis
NCBI taxonomy ID ncbi_taxonomy_id	1773
Host organism host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
Molecular weight formula_weight	264.2 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
Molecular weight formula_weight	264.2 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	318

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6. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d3rv8a_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.161 — ADC synthase
Superfamily Superfamily superfamily	d.161.1 — ADC synthase
Family Family family	d.161.1.1 — ADC synthase

Domain ID domain_id	d3rv8b_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.161 — ADC synthase
Superfamily Superfamily superfamily	d.161.1 — ADC synthase
Family Family family	d.161.1.1 — ADC synthase

Domain ID domain_id	d3rv8c_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.161 — ADC synthase
Superfamily Superfamily superfamily	d.161.1 — ADC synthase
Family Family family	d.161.1.1 — ADC synthase

Domain ID domain_id	d3rv8d_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.161 — ADC synthase
Superfamily Superfamily superfamily	d.161.1 — ADC synthase
Family Family family	d.161.1.1 — ADC synthase

CATH v4.4 (4 domains)

Domain ID domain_id	3rv8A00
Class class	3 — Alpha Beta
Architecture architecture	60 — 4-Layer Sandwich
Topology topology	120 — Anthranilate synthase
Homologous superfamily homologous superfamily	10 — Anthranilate synthase

Domain ID domain_id	3rv8B00
Class class	3 — Alpha Beta
Architecture architecture	60 — 4-Layer Sandwich
Topology topology	120 — Anthranilate synthase
Homologous superfamily homologous superfamily	10 — Anthranilate synthase

Domain ID domain_id	3rv8C00
Class class	3 — Alpha Beta
Architecture architecture	60 — 4-Layer Sandwich
Topology topology	120 — Anthranilate synthase
Homologous superfamily homologous superfamily	10 — Anthranilate synthase

Domain ID domain_id	3rv8D00
Class class	3 — Alpha Beta
Architecture architecture	60 — 4-Layer Sandwich
Topology topology	120 — Anthranilate synthase
Homologous superfamily homologous superfamily	10 — Anthranilate synthase

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Unit-cell length a length_a	87.152 Å
Unit-cell length b length_b	115.939 Å
Unit-cell length c length_c	95.852 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	91.44 °
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	—

Resolution resolution	2.290 Å
Low-resolution limit resolution_low	19.730 Å
R factor r_factor	0.2010
R_work r_work	0.1994
R_free r_free	0.2313

Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group

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

Isochorismate synthase/isochorismate-pyruvate lyase mbtI

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

3rv8__assembly_2__model_1

3rv8__assembly_2__model_1 | I(q)

3rv8__assembly_2__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 (4)

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 water

6. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. Citations (1)

Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group

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

Isochorismate synthase/isochorismate-pyruvate lyase mbtI

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

3rv8__assembly_2__model_1

3rv8__assembly_2__model_1 | I(q)

3rv8__assembly_2__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 (4)

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 water

6. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. Citations (1)