7OZX

Structure of human galactokinase 1 bound with azepan-1-yl(2,6-difluorophenyl)methanone

PDB DOI: https://doi.org/10.2210/pdb7OZX/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2021-06-29 Released: 2022-05-25
Deposition Author(s): Mackinnon, S.R., Bezerra, G.A., Zhang, M., Foster, W., Krojer, T., Brandao-Neto, J., Arrowsmith, C., Edwards, A., Bountra, C., Brennan, P., Lai, K., Yue, W.W.
Funding Organization(s): Wellcome Trust

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.30 Å
R-Value Free: 0.258
R-Value Work: 0.208
R-Value Observed: 0.211

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Structure of human galactokinase 1 bound with azepan-1-yl(2,6-difluorophenyl)methanone

Mackinnon, S.R., Bezerra, G.A., Zhang, M., Foster, W., Krojer, T., Brandao-Neto, J., Arrowsmith, C., Edwards, A., Bountra, C., Brennan, P., Lai, K., Yue, W.W.

To be published.

Macromolecule Content

Total Structure Weight: 174.48 kDa
Atom Count: 11,815
Modelled Residue Count: 1,534
Deposited Residue Count: 1,596
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Galactokinase	A, B, C, D	399	Homo sapiens	Mutation(s): 2 Gene Names: GALK1, GALK EC: 2.7.1.6
UniProt & NIH Common Fund Data Resources
Find proteins for P51570 (Homo sapiens) Explore P51570 Go to UniProtKB: P51570
PHAROS: P51570 GTEx: ENSG00000108479
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P51570
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HFK Query on HFK Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain H [auth B] SDF format, chain K [auth C] MOL2 format, chain F [auth A] MOL2 format, chain H [auth B] MOL2 format, chain K [auth C] mmCIF format, chain F [auth A] mmCIF format, chain H [auth B] mmCIF format, chain K [auth C]	F [auth A], H [auth B], K [auth C]	2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one C₂₀ H₂₂ N₄ O₂ AZBGHUMVHJKFOO-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth C] Interactions & Density Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth C]
WLJ (Subject of Investigation/LOI) Query on WLJ Download Ideal Coordinates CCD File SDF format, chain I [auth B] SDF format, chain L [auth C] MOL2 format, chain I [auth B] MOL2 format, chain L [auth C] mmCIF format, chain I [auth B] mmCIF format, chain L [auth C]	I [auth B], L [auth C]	(azepan-1-yl)(2,6-difluorophenyl)methanone C₁₃ H₁₅ F₂ N O RRINWFXOXXUQGK-UHFFFAOYSA-N		Interactions Focus chain I [auth B] Focus chain L [auth C] Interactions & Density Focus chain I [auth B] Focus chain L [auth C]
GAL Query on GAL Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain G [auth B] SDF format, chain J [auth C] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B] MOL2 format, chain J [auth C] mmCIF format, chain E [auth A] mmCIF format, chain G [auth B] mmCIF format, chain J [auth C]	E [auth A], G [auth B], J [auth C]	beta-D-galactopyranose C₆ H₁₂ O₆ WQZGKKKJIJFFOK-FPRJBGLDSA-N		Interactions Focus chain E [auth A] Focus chain G [auth B] Focus chain J [auth C] Interactions & Density Focus chain E [auth A] Focus chain G [auth B] Focus chain J [auth C]