2024-09-28_00000135|ligand|8WKF

Rational Design of Highly Selective PDE5 inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis; X-ray diffraction 2.40Å
Protein #1 333 residues (88% resolved)

SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ

SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
Non polymer #2 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #3 WD3

InChI=1S/C25H19ClFN3O3/c26-18-6-8-21(28-14-16-2-1-3-19(27)10-16)17(12-18)13-23-29-22-11-15(5-9-24(31)32)4-7-20(22)25(33)30-23/h1-12,28H,13-14H2,(H,31,32)(H,29,30,33)/b9-5+

c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C(=O)N3)C=CC(=O)O)Cl
Non polymer #4 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference