Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94879 | Target Info | |||
| Target Name | HUMAN phosphodiesterase type 5 (PDE5) | ||||
| Synonyms | cGMP-specific 3',5'-cyclic phosphodiesterase; PDE5A; CGMP-binding cGMP-specific phosphodiesterase; CGB-PDE | ||||
| Gene Name | PDE5A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Tadalafil | Ligand Info | |||
| Canonical SMILES | CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 | ||||
| InChI | 1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 | ||||
| InChIKey | WOXKDUGGOYFFRN-IIBYNOLFSA-N | ||||
| PubChem Compound ID | 110635 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1XOZ Catalytic Domain Of Human Phosphodiesterase 5A In Complex With Tadalafil | ||||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [1] |
| PDB Sequence |
EEETRELQSL
543 AAAVVPSAQT553 LKITDFSFSD563 FELSDLETAL573 CTIRMFTDLN583 LVQNFQMKHE 593 VLCRWILSVK603 KNYRKNVAYH613 NWRHAFNTAQ623 CMFAALKAGK633 IQNKLTDLEI 643 LALLIAALSH653 DLDHPGVSNQ663 FLINTNSELA673 LMYNDESVLE682 HHHFDQCLMI 692 LNSPGNQILS702 GLSIEEYKTT712 LKIIKQAILA722 TDLALYIKRR732 GEFFELIRKN 742 QFNLEDPHQK752 ELFLAMLMTA762 CDLSAITKPW772 PIQQRIAELV782 ATEFFDQGDR 792 ERKELNIEPT802 DLMNREKKNK812 IPSMQVGFID822 AICLQLYEAL832 THVSEDCFPL 842 LDGCRKNRQK852 WQALAE
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| PDB ID: 1UDU Crystal structure of Human Phosphodiesterase 5 complexed with tadalafil(Cialis) | ||||||
| Method | X-ray diffraction | Resolution | 2.83 Å | Mutation | No | [2] |
| PDB Sequence |
TRELQSLAAA
546 VVPSAQTLKI556 TDFSFSDFEL566 SDLETALCTI576 RMFTDLNLVQ586 NFQMKHEVLC 596 RWILSVKKNY606 RKNVAYHNWR616 HAFNTAQCMF626 AALKAGKIQN636 KLTDLEILAL 646 LIAALSHDLD656 HRGVNNSYYC677 HSIMEHHHFD687 QCLMILNSPG697 NQILSGLSIE 707 EYKTTLKIIK717 QAILATDLAL727 YIKRRGEFFE737 LIRKNQFNLE747 DPHQKELFLA 757 MLMTACDLSA767 ITKPWPIQQR777 IAELVATEFF787 DQGDRERKEL797 NIEPTDLMNR 807 EKKNKIPSMQ817 VGFIDAICLQ827 LYEALTHVSE837 DCFPLLDGCR847 KNRQKWQALA 857 EQQ
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the activity of drugs that inhibit phosphodiesterases. Structure. 2004 Dec;12(12):2233-47. | ||||
| REF 2 | Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules. Nature. 2003 Sep 4;425(6953):98-102. | ||||
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