SAXSdb — 1qca

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

TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE

Shigella flexneri

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 homooligomer Homooligomer Protein × 3 PDB declaration: trimeric（3） Consistent with protein copy count	Chain A； UniProt 1–213	Mutation：Q92C, N146F, Y168F, I172V	CO COBALT (II) ION × 6 FUA FUSIDIC ACID × 3	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.3；pH 6.3	Resolution 2.20 Å
2	Protein homooligomer Homooligomer Protein × 6 PDB declaration: hexameric（6） Consistent with protein copy count	Chain A； UniProt 1–213	Mutation：Q92C, N146F, Y168F, I172V	CO COBALT (II) ION × 12 FUA FUSIDIC ACID × 6	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.3；pH 6.3	Resolution 2.20 Å

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 1QCA	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CIA REPLACEMENT OF CATALYTIC HISTIDINE-195 OF CHLORAMPHENICOL ACETYLTRANSFERASE: EVIDENCE FOR A GENERAL BASE ROLE FOR GLUTAMATE Deposited 1993-07-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 6 BME BETA-MERCAPTOETHANOL × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1CIA REPLACEMENT OF CATALYTIC HISTIDINE-195 OF CHLORAMPHENICOL ACETYLTRANSFERASE: EVIDENCE FOR A GENERAL BASE ROLE FOR GLUTAMATE Deposited 1993-07-19	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 12 BME BETA-MERCAPTOETHANOL × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1CLA EVIDENCE FOR TRANSITION-STATE STABILIZATION BY SERINE-148 IN THE CATALYTIC MECHANISM OF CHLORAMPHENICOL ACETYLTRANSFERASE Deposited 1989-10-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 6 CLM CHLORAMPHENICOL × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.34 Å
1CLA EVIDENCE FOR TRANSITION-STATE STABILIZATION BY SERINE-148 IN THE CATALYTIC MECHANISM OF CHLORAMPHENICOL ACETYLTRANSFERASE Deposited 1989-10-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 12 CLM CHLORAMPHENICOL × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.34 Å
2CLA CRYSTAL STRUCTURE OF THE ASP-199-ASN MUTANT OF CHLORAMPHENICOL ACETYLTRANSFERASE TO 2.35 ANGSTROMS RESOLUTION. STRUCTURAL CONSEQUENCES OF DISRUPTION OF A BURIED SALT-BRIDGE Deposited 1990-04-05	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.35 Å
2CLA CRYSTAL STRUCTURE OF THE ASP-199-ASN MUTANT OF CHLORAMPHENICOL ACETYLTRANSFERASE TO 2.35 ANGSTROMS RESOLUTION. STRUCTURAL CONSEQUENCES OF DISRUPTION OF A BURIED SALT-BRIDGE Deposited 1990-04-05	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 12	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.35 Å
3CLA REFINED CRYSTAL STRUCTURE OF TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE AT 1.75 ANGSTROMS RESOLUTION Deposited 1990-07-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 6 CLM CHLORAMPHENICOL × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
3CLA REFINED CRYSTAL STRUCTURE OF TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE AT 1.75 ANGSTROMS RESOLUTION Deposited 1990-07-09	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 12 CLM CHLORAMPHENICOL × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
4CLA ALTERNATIVE BINDING MODES FOR CHLORAMPHENICOL AND 1-SUBSTITUTED CHLORAMPHENICOL ANALOGUES REVEALED BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY OF CHLORAMPHENICOL ACETYLTRANSFERASE Deposited 1990-10-23	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 6 CLM CHLORAMPHENICOL × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
4CLA ALTERNATIVE BINDING MODES FOR CHLORAMPHENICOL AND 1-SUBSTITUTED CHLORAMPHENICOL ANALOGUES REVEALED BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY OF CHLORAMPHENICOL ACETYLTRANSFERASE Deposited 1990-10-23	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 1–213（213 aa）	Not recorded	CO COBALT (II) ION × 12 CLM CHLORAMPHENICOL × 6	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
6X7Q Chloramphenicol acetyltransferase type III in complex with chloramphenicol and acetyl-oxa(dethia)-CoA Deposited 2020-05-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 2–213（212 aa） Chain B 2–213（212 aa） Chain C 2–213（212 aa）	Not recorded	UTA acetyl-oxa(dethia)-CoA × 3 ZN ZINC ION × 2 PG4 TETRAETHYLENE GLYCOL × 1 CLM CHLORAMPHENICOL × 3 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；100 mM magnesium chloride, 100 mM sodium citrate:citric acid, pH 5.5, 46% PEG400	Resolution 1.68 Å R-free 0.201

6 other PDB entries and 11 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CAT3_ECOLI
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–213； UniProt 1–213

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	1qca
Deposition date deposition_date	1995-08-03
Structure title title	QUADRUPLE MUTANT Q92C, N146F, Y168F, I172V TYPE III CAT COMPLEXED WITH FUSIDIC ACID. CRYSTALS GROWN AT PH 6.3. X-RAY DATA COLLECTED AT ROOM TEMPERATURE
Keywords keywords	CHLORAMPHENICOL, FUSIDATE, STEROID, TRANSFERASE (ACYLTRANSFERASE); TRANSFERASE (ACYLTRANSFERASE)
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	18.84 Å
Radius of gyration Rg (electron density) rg_electron	17.48 Å
Forward intensity I(0) i0	9834760.00
Molecular weight molecular_weight	24458.0 kDa
Excluded volume excluded_volume	31053 Å³
Envelope volume envelope_volume	35575 Å³
Hydration-shell volume shell_volume	17208 Å³
Envelope diameter envelope_diameter	58.2 Å
Shell Rg shell_rg	23.50 Å
Envelope Rg envelope_rg	17.73 Å
Shape Rg shape_rg	17.48 Å
Total Rg total_rg	18.49 Å
Total atoms total_atoms	1725
Residues n_residues	211
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	58.4 Å
Rg (real space) rg_real	18.74 Å
Rg uncertainty (real space) rg_real_error	0.24 Å
I(0) (real space) i0_real	9.8350e+06
I(0) uncertainty (real space) i0_real_error	1.1630e+05
Rg (reciprocal space) rg_reciprocal	18.76 Å
I(0) (reciprocal space) i0_reciprocal	9835000.0000
Solution quality estimate total_estimate	0.9069
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	24.4 Å
Skewness Skewness skewness	0.164
Kurtosis Kurtosis kurtosis	-0.417
Angular range angular_range	— – 0.4200 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1592000.0000
Real-space data points n_real_points	73
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.998

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE
Molecular weight formula_weight	24999.6 kDa
EC 编号 ec_number	2.3.1.28
Mutation mutation	Q92C, N146F, Y168F, I172V
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	1869

MNYTKFDVKNWVRREHFEFYRHRLPCGFSLTSKIDITTLKKSLDDSAYKFYPVMIYLIAQAVNQFDELRMAIKDDELIVWDSVDPCFTVFHQETETFSALSCPYSSDIDQFMVNYLSVMERYKSDTKLFPQGVTPENHLFISALPWVNFDSFNLNVANFTDFFAPVITMAKYQQEGDRLLLPLSVQVHHAVCDGFHVARFINRLQELCNSKLK

来源 Source

来源生物 organism	Shigella flexneri
NCBI Class编号 ncbi_taxonomy_id	623
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	COBALT (II) ION
Molecular weight formula_weight	58.9 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	FUSIDIC ACID
Molecular weight formula_weight	516.7 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	144

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d1qcaa_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.43 — CoA-dependent acyltransferases
Superfamily Superfamily superfamily	c.43.1 — CoA-dependent acyltransferases
Family Family family	c.43.1.1 — CAT-like

CATH v4.4 (1 domains)

Domain ID domain_id	1qcaA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	559 — Chloramphenicol Acetyltransferase
Homologous superfamily homologous superfamily	10 — Chloramphenicol acetyltransferase-like domain

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8. Citations (4)

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Unit-cell length a length_a	107.810 Å
Unit-cell length b length_b	107.810 Å
Unit-cell length c length_c	124.130 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	18

Space group space_group	H 3 2
Space-group number int_tables_number	155
Crystal system crystal_system	—

Resolution resolution	2.200 Å
Low-resolution limit resolution_low	6.000 Å
R factor r_factor	0.1740
R_work r_work	—
R_free r_free	—

fit	/app/data/saxs_computation/qc/1qca/1qca.fit
pddf	/app/data/pr_computation/qc/1qca/1qca.pr.out
profile	/app/data/saxs_computation/qc/1qca/1qca.dat

QUADRUPLE MUTANT Q92C, N146F, Y168F, I172V TYPE III CAT COMPLEXED WITH FUSIDIC ACID. CRYSTALS GROWN AT PH 6.3. X-RAY DATA COLLECTED AT ROOM TEMPERATURE

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

TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE

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