2025-09-06_00000211|ligand|9OWB

Human WRN helicase in complex with allosteric ligand Compound 6; X-ray diffraction 1.56Å

Protein #1 443 residues (97% resolved)

Raw Sequence ...

NLGLPTKEEEEDDENEANEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRSR

Canonical Sequence ...

Non polymer #2 A1CEX

InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)

InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)

SMILES: c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O

c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference