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2c2k

Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

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

CASPASE-3 SUBUNIT P17

HOMO SAPIENS

UniProt P42574

State in the Current Structure

Assembly Physical composition Protein state Molecular copy count Associated components Data consistency
1 Protein heterocomplex Heteromer Protein 6 ;AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-14-(4-ETHOXY-4-OXOBUTANOYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN -16-OIC ACID ; × 2 water × 6 Consistent with protein count

Other States of the Same Protein in the Database

Monomer

None

Homodimer
1gfw 1nme 1nmq 1nms 1qx3 3deh 3deh 3dei 3dei 3dej 3dej 3dek

18 assemblies; showing the first 12

Homotetramer
1gfw 1gfw 1nme 1nme 1nms 1re1 1rhj 1rhk 1rhm 1rhq 1rhr 1rhu

20 assemblies; showing the first 12

Other homooligomers
1gfw 1gfw 1nme 1nme 1rhm

5 assemblies

Heteromeric or nucleic-acid complex
1cp3 1i3o 1pau 1pau 1pau 1rhk 1rhk 2c1e 2c2k 2c2m 2c2o 2cdr

154 assemblies; showing the first 12

View Construct and Data Evidence
UniProt name CASP3_HUMAN
Isoform —
PDB entities 1, 2
Chains and sequence ranges Author chain A； PDBConstruct 1–147； UniProt 29–175 Author chain B； PDBConstruct 2–103； UniProt 176–277

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_id2c2k
Deposition date deposition_date2005-09-29
Structure title titleCrystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.
Keywords keywords;APOPTOSIS, HYDROLASE-HYDROLASE INHIBITOR COMPLEX, CYSTEINE-PROTEASE, ICE, TETRAMER, THIOL PROTEASE, ZYMOGEN, CPP32, YAMA, AZA-PEPTIDE, MICHAEL ACCEPTOR, AZA-ASP, CLAN CD ;; HYDROLASE/HYDROLASE INHIBITOR
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.

2c2k__assembly_1__model_1

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

Download this curve (.dat)

2c2k__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.

2c2k__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）23.77 Å
Rg (electron density)22.43 Å
Total Rg23.31 Å
Atom count4090
Residues506
Excluded volume72572 ų
Maximum q0.500 Å⁻¹
Assembly Model Structure unit Oligomeric description Status CRYSOL Actions
1 1 2c2k__assembly_1__model_1 hexameric （6） 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)

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6. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id2c2kA00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1460 —
Domain ID domain_id2c2kB00
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1470 — Caspase-like
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7. Citations (1)