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2op3

The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method

Method: X-RAY DIFFRACTION
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Cathepsin S

Homo sapiens

UniProt P25774

State in the Current Structure

Assembly Physical composition Protein state Molecular copy count Associated components Data consistency
1 Protein monomer Monomer Protein 1 SULFATE ION × 1 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL × 1 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL × 1 water × 1 Consistent with protein count
2 Protein monomer Monomer Protein 1 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL × 1 water × 1 Consistent with protein count
3 Protein homooligomer Homooligomer Protein 4 SULFATE ION × 2 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL × 4 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL × 2 water × 4 Consistent with protein count
4 Protein homooligomer Homooligomer Protein 2 SULFATE ION × 2 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL × 2 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL × 2 water × 2 Consistent with protein count

Other States of the Same Protein in the Database

Monomer
1glo 1ms6 1npz 1npz 1nqc 2c0y 2f1g 2f1g 2fra 2fra 2frq 2frq

107 assemblies; showing the first 12

Homodimer
2hhn 2op3 4p6e 6yyn 6yyo 6yyp 6yyq 6yyq 6yyr

9 assemblies

Homotetramer
2hhn 2hhn 2op3

3 assemblies

Other homooligomers

None

Heteromeric or nucleic-acid complex
8pi3 8rnd

2 assemblies

View Construct and Data Evidence
UniProt name CATS_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–220； UniProt 112–331 Author chain B； PDBConstruct 1–220； UniProt 112–331

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_id2op3
Deposition date deposition_date2007-01-26
Structure title titleThe structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method
Keywords keywordsCathepsin S, NONpeptidic, Substrate Activity Screening, HYDROLASE; HYDROLASE
Experimental Method methodX-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.

2op3__assembly_1__model_1

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

Download this curve (.dat)

2op3__assembly_1__model_1 | I(q)

10-2 10-1 105 106 107 q (1/Angstrom) I(q)
100 plotted points; both axes use logarithmic scales.

2op3__assembly_1__model_1 | P(r) · Pending

The new assembly/model P(r) has not been calculated yet This placeholder does not display legacy data r (Angstrom) P(r)
P(r) will be calculated and displayed separately for the same assembly/model.
Rg（Guinier）17.53 Å
Rg (electron density)16.35 Å
Total Rg17.45 Å
Atom count1730
Residues217
Excluded volume30536 ų
Maximum q0.500 Å⁻¹
Assembly Model Structure unit Oligomeric description Status CRYSOL Actions
1 1 2op3__assembly_1__model_1 monomeric （1） Success 4.1.3-1-20251215 (887e7ef) View Download
2 1 2op3__assembly_2__model_1 monomeric （1） Success 4.1.3-1-20251215 (887e7ef) View Download
3 1 2op3__assembly_3__model_1 tetrameric （4） Success 4.1.3-1-20251215 (887e7ef) View Download
4 1 2op3__assembly_4__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 (5)

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6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd2op3a_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.3 — Cysteine proteinases
Superfamily Superfamily superfamilyd.3.1 — Cysteine proteinases
Family Family familyd.3.1.1 — Papain-like
Domain ID domain_idd2op3b_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.3 — Cysteine proteinases
Superfamily Superfamily superfamilyd.3.1 — Cysteine proteinases
Family Family familyd.3.1.1 — Papain-like

CATH v4.4 (2 domains)

Domain ID domain_id2op3A00
Class class3 — Alpha Beta
Architecture architecture90 — Alpha-Beta Complex
Topology topology70 — Cathepsin B; Chain A
Homologous superfamily homologous superfamily10 — Cysteine proteinases
Domain ID domain_id2op3B00
Class class3 — Alpha Beta
Architecture architecture90 — Alpha-Beta Complex
Topology topology70 — Cathepsin B; Chain A
Homologous superfamily homologous superfamily10 — Cysteine proteinases
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7. Citations (1)