5hq0

Ternary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor

Method: X-RAY DIFFRACTION Dmax: 93.7 Å Quality: EXCELLENT

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

Cyclin-dependent kinase 1

Homo sapiens

UniProt P06493

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 heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain A; UniProt 1–297 Fragment:Fall Armyworm G2/mitotic-specific cyclin-B1 × 1 (P14635) Cyclin-dependent kinases regulatory subunit 2 × 1 (P33552) LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 6.7;277 K;0.1 M MES pH6.7, 6.55 MPD, 5% PEG4K, 10% PEG 1K Resolution 2.30 Å R-free 0.252

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.

12 other PDB entries and 20 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CDK1_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 6–302; UniProt 1–297

G2/mitotic-specific cyclin-B1

Homo sapiens

UniProt P14635

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 heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain B; UniProt 165–433 Not recorded Cyclin-dependent kinase 1 × 1 (P06493) Cyclin-dependent kinases regulatory subunit 2 × 1 (P33552) LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 6.7;277 K;0.1 M MES pH6.7, 6.55 MPD, 5% PEG4K, 10% PEG 1K Resolution 2.30 Å R-free 0.252

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.

13 other PDB entries and 15 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CCNB1_HUMAN
Isoform
PDB entities 2
Chains and sequence ranges Author chain B; PDBConstruct 5–273; UniProt 165–433

Cyclin-dependent kinases regulatory subunit 2

Homo sapiens

UniProt P33552

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 heterocomplex Heteromer Protein × 3 PDB declaration: trimeric(3) Consistent with protein copy count Chain C; UniProt 1–79 Not recorded Cyclin-dependent kinase 1 × 1 (P06493) G2/mitotic-specific cyclin-B1 × 1 (P14635) LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 6.7;277 K;0.1 M MES pH6.7, 6.55 MPD, 5% PEG4K, 10% PEG 1K Resolution 2.30 Å R-free 0.252

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.

9 other PDB entries and 13 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CKS2_HUMAN
Isoform
PDB entities 3
Chains and sequence ranges Author chain C; PDBConstruct 6–84; UniProt 1–79

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.

SAXS scattering curve SAXS Profile

SAXS profile for 5hq0

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5hq0
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2. Structure Basics 2. Structure Basics

Entry ID entry_id5hq0
Deposition date deposition_date2016-01-21
Structure title titleTernary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor
Keywords keywordsCDK1, Cyclin B, CKS2, Cell-cycle, protein kinase, inhibitor, Transferase; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier29.47
Radius of gyration Rg (electron density) rg_electron28.59
Forward intensity I(0) i080843300.00
Molecular weight molecular_weight73320.0 kDa
Excluded volume excluded_volume92944 ų
Envelope volume envelope_volume115420 ų
Hydration-shell volume shell_volume33823 ų
Envelope diameter envelope_diameter98.8
Shell Rg shell_rg35.68
Envelope Rg envelope_rg28.55
Shape Rg shape_rg28.58
Total Rg total_rg29.33
Total atoms total_atoms5165
Residues n_residues630
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax93.7
Rg (real space) rg_real29.42
Rg uncertainty (real space) rg_real_error0.68
I(0) (real space) i0_real8.0840e+07
I(0) uncertainty (real space) i0_real_error1.1870e+06
Rg (reciprocal space) rg_reciprocal29.45
I(0) (reciprocal space) i0_reciprocal80840000.0000
Solution quality estimate total_estimate0.9048
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary33.0
Skewness Skewness skewness0.241
Kurtosis Kurtosis kurtosis-0.575
Angular range angular_range— – 0.2700 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha29550000.0000
Real-space data points n_real_points55
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.943; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.933

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (5)

7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (3 domains)

Domain ID domain_idd5hq0a1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit
Domain ID domain_idd5hq0a2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags
Domain ID domain_idd5hq0c_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.97 — Cell cycle regulatory proteins
Superfamily Superfamily superfamilyd.97.1 — Cell cycle regulatory proteins
Family Family familyd.97.1.1 — Cell cycle regulatory proteins

CATH v4.4 (5 domains)

Domain ID domain_id5hq0A01
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1
Domain ID domain_id5hq0A02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
Domain ID domain_id5hq0B01
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily10 — Cyclin-like
Domain ID domain_id5hq0B02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily10 — Cyclin-like
Domain ID domain_id5hq0C00
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology170 — Cyclin-Dependent Kinase Subunit Type 2
Homologous superfamily homologous superfamily10 — Cyclin-dependent kinase, regulatory subunit

8. Citations (1)

9. Files and Curves (10)