4E9D

Deposited: 2012-03-21 Released: 2012-10-10
Deposition Author(s): Sledz, P., Hyvonen, M., Lang, S., Stubbs, C.J., Abell, C.

Experimental Data Snapshot

wwPDB Validation 3D Report Full Report

This is version 1.2 of the entry. See complete history.

Literature

(2012) Angew Chem Int Ed Engl 51: 7680-7683

PubMed Abstract:
Probing the pocket: A high-throughput fluorescence-based thermal shift (FTS) assay utilized different forms of a protein (in gray) to establish the binding mode of a ligand (see picture). The assay serves in the rapid evaluation of structure-activity binding-mode relationships for a series of ligands of Plk1, an important target of anticancer therapy.

Organizational Affiliation

University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.

Macromolecule Content

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Serine/threonine-protein kinase PLK1	A	232	Homo sapiens	Mutation(s): 0 Gene Names: PLK1, PLK EC: 2.7.11.21
UniProt & NIH Common Fund Data Resources
Find proteins for P53350 (Homo sapiens) Explore P53350 Go to UniProtKB: P53350
PHAROS: P53350 GTEx: ENSG00000166851
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P53350
Sequence Annotations Expand
Reference Sequence

Find similar proteins by: Sequence | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide	B [auth E]	10	N/A	Mutation(s): 0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
TPO Query on TPO	B [auth E]	L-PEPTIDE LINKING	C₄ H₁₀ N O₆ P		THR

Biologically Interesting Molecules (External Reference) 1 Unique

Entity ID: 2
ID	Chains	Name	Type/Class	2D Diagram	3D Interactions
PRD_000810 Query on PRD_000810	B [auth E]	3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide	Peptide-like / Enzyme inhibitor		Interactions Focus chain B [auth E] Interactions & Density Focus chain B [auth E]