2024-09-28_00000136|ligand|8WKG

Rational Design of Highly Selective PDE5 inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis; X-ray diffraction 2.40Å
Protein #1 333 residues (90% resolved)

SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ

SYHASAAEEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
Non polymer #2 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #3 WDB

InChI=1S/C18H13ClN2O3/c19-13-3-1-2-12(8-13)10-16-20-15-9-11(5-7-17(22)23)4-6-14(15)18(24)21-16/h1-9H,10H2,(H,22,23)(H,20,21,24)/b7-5+

c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)/C=C/C(=O)O
Non polymer #4 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference