6U0K

TTBK2 kinase domain in complex with Compound 1

PDB DOI: https://doi.org/10.2210/pdb6U0K/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2019-08-14 Released: 2020-03-11
Deposition Author(s): Marcotte, D.J., Chodaparambil, J.V.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.74 Å
R-Value Free: 0.233
R-Value Work: 0.191
R-Value Observed: 0.193

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

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This is version 1.1 of the entry. See complete history.

Literature

The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor

Marcotte, D.J., Spilker, K.A., Wen, D., Hesson, T., Patterson, T.A., Kumar, R., Chodaparambil, J.V.

(2020) Acta Crystallogr F Struct Biol Commun 76: 103-108

DOI: https://doi.org/10.1107/S2053230X2000031X

Macromolecule Content

Total Structure Weight: 70.45 kDa
Atom Count: 5,117
Modelled Residue Count: 582
Deposited Residue Count: 600
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tau-tubulin kinase 2	A [auth B], B [auth A]	300	Homo sapiens	Mutation(s): 0 Gene Names: TTBK2, KIAA0847 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for Q6IQ55 (Homo sapiens) Explore Q6IQ55 Go to UniProtKB: Q6IQ55
PHAROS: Q6IQ55 GTEx: ENSG00000128881
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q6IQ55
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DTQ (Subject of Investigation/LOI) Query on DTQ Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain E [auth B] MOL2 format, chain I [auth A] MOL2 format, chain E [auth B] mmCIF format, chain I [auth A] mmCIF format, chain E [auth B]	E [auth B], I [auth A]	4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE C₁₆ H₁₅ N₃ O₃ BNDYIYYKEIXHNK-UHFFFAOYSA-N		Interactions Focus chain E [auth B] Focus chain I [auth A]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain C [auth B] SDF format, chain D [auth B] SDF format, chain F [auth B] SDF format, chain J [auth A] SDF format, chain K [auth A] MOL2 format, chain H [auth A] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain C [auth B] MOL2 format, chain D [auth B] MOL2 format, chain F [auth B] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] mmCIF format, chain H [auth A] mmCIF format, chain M [auth A] mmCIF format, chain N [auth A] mmCIF format, chain C [auth B] mmCIF format, chain D [auth B] mmCIF format, chain F [auth B] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A]	C [auth B] D [auth B] F [auth B] H [auth A] J [auth A] C [auth B], D [auth B], F [auth B], H [auth A], J [auth A], K [auth A], M [auth A], N [auth A]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain C [auth B] Focus chain D [auth B] Focus chain F [auth B] Focus chain H [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain M [auth A] Focus chain N [auth A]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain G [auth B] SDF format, chain L [auth A] MOL2 format, chain G [auth B] MOL2 format, chain L [auth A] mmCIF format, chain G [auth B] mmCIF format, chain L [auth A]	G [auth B], L [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain G [auth B] Focus chain L [auth A]