7GQU: PDB entry 7GQU

Crystal Structure of Werner helicase fragment 517-945 in covalent complex with N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide. Determined by X-ray diffraction at 1.54 Å resolution. Released 1 May 2024.

Method: X-ray diffraction
Resolution: 1.54 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,691
Mol. weight: 51.11 kDa
Ligands: ZN, ADP, X1L
Released: 1 May 2024

Explore 7GQU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7GQU contains 24 α-helices and 16 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 24 helices, 16 β-strands

Element	Residues	Length	Sheet
α-helix	531-533	3
α-helix	534-544	11
α-helix	551-563	13
β-strand	567-570	4	1
α-helix	579-588	10
β-strand	591-595	5	1
α-helix	599-611	13
β-strand	616-618	3	1
α-helix	625-632	8
β-strand	638-641	4	1
α-helix	643-648	6
α-helix	650-659	10
β-strand	662-667	6	1
α-helix	670-673	4
α-helix	682-688	7
α-helix	689-693	5
β-strand	699-703	5	1
α-helix	708-718	11
α-helix	723	1
β-strand	724-727	4	1
β-strand	735-741	7	2
α-helix	746-750	5
α-helix	751-753	3
β-strand	754-756	3	3
β-strand	761-763	3	3
β-strand	767-770	4	2
α-helix	774-786	13
β-strand	791-795	5	2
α-helix	800-811	12
β-strand	817-821	5	2
β-strand	835-839	5	2
α-helix	845-853	9
β-strand	862-868	7	2
α-helix	873-875	3
α-helix	886-904	19
α-helix	909-915	7
α-helix	920-923	4
α-helix	924-929	6
β-strand	936	1	2
α-helix	937-944	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN	A	protein	439	Homo sapiens	Q14191 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7GQU_1 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (chains A)
MNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGY
GKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGK
YRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALP
MVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLV
KTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEI
QCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINL
NRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKC
CDNCRSRLDHGGRLEVLFQ

Ligands and cofactors

ID	Name	Formula	Copies
ZN	Zinc ion	Zn	1
ADP	Adenosine-5'-diphosphate	C10 H15 N5 O10 P2	1
X1L	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenox…	C20 H23 F2 N3 O4 S	1

Water and common crystallization additives (GOL, NA) are not listed.

Primary citation

Chemoproteomic discovery of a covalent allosteric inhibitor of WRN helicase. Baltgalvis, K.A., Lamb, K.N., Symons, K.T. et al. Nature (2024) 629:435-442. DOI 10.1038/s41586-024-07318-y · PubMed

Other PDB entries of the same protein (UniProt Q14191 (AlphaFold model), which also has an AlphaFold model), best resolution first:

10AK 1.37 Å, Crystal Structure of Human WRN helicase with compound 4
9OWB 1.56 Å, Human WRN helicase in complex with allosteric ligand Compound 6
7GQS 1.57 Å, Crystal Structure of Werner helicase fragment 517-945 in complex with ADP
9MJU 1.58 Å, Crystal structure of WRN helicase with allosteric fragment 1
7XUT 1.6 Å, Crystal structure of RPA70N-WRN fusion
8PFP 1.6 Å, Crystal structure of WRN helicase domain in complex with ATPgammaS
9MJY 1.63 Å, Crystal structure of WRN helicase with bound allosteric compound 1
9OG8 1.66 Å, Crystal structure of WRN in complex with compound 43
9OWC 1.67 Å, Human WRN helicase in complex with allosteric ligand Compound 7
9MJZ 1.7 Å, Crystal structure of WRN helicase with bound allosteric compound 3
9MJT 1.73 Å, Crystal structure of apo WRN helicase in Form D
9MJX 1.73 Å, Crystal structure of WRN helicase with bound allosteric fragment 4

Browse structure collections

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