Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | Isobutylmethylxanthine | Ligand Info | |||
Canonical SMILES | CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2 | ||||
InChI | 1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) | ||||
InChIKey | APIXJSLKIYYUKG-UHFFFAOYSA-N | ||||
PubChem Compound ID | 3758 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 3JWR Crystal structure of chimeric PDE5/PDE6 catalytic domain complexed with 3-isobutyl-1-methylxanthine (IBMX) and PDE6 gamma-subunit inhibitory peptide 70-87. | ||||||
Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [1] |
PDB Sequence |
TRELQSLAAA
546 VVPSAQTLKI556 TDFSFSDFEL566 SDLETALCTI576 RMFTDLNLVQ586 NFQMKHEVLC 596 RWILSVKKNY606 RKNVAYHNWR616 HAFNTAQCMF626 AALKAGKIQN636 KLTDLEILAL 646 LIAALSHDLD656 HRGVNNSYIQ666 RSEHPLAQLY676 CHSIMEHHHF686 DQCLMILNSP 696 GNQILSGLSI706 EEYKTTLKII716 KQAILATDLA726 LYIKRRGEFF736 ELIRKNQFNL 746 EDPHQKELFL756 AMLMTACDLS766 AITKPWPIQQ776 RIAELVATEF786 WEQGDLERTV 796 LQQQPIPMMD806 RNKRDELPKL816 QVGFIDFVCT826 QLYEALTHVS836 EDCFPLLDGC 846 RKNRQKWQAL856 AEQ
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TYR612
3.768
HIS613
3.259
PHE686
3.744
ASP687
3.073
LEU690
3.359
LEU693
3.368
ASN694
3.928
GLN699
3.089
LEU701
2.743
SER702
2.826
GLY703
4.902
LEU704
3.217
SER705
4.493
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PDB ID: 1RKP Crystal structure of PDE5A1-IBMX | ||||||
Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [2] |
PDB Sequence |
EETRELQSLA
544 AAVVPSAQTL554 KITDFSFSDF564 ELSDLETALC574 TIRMFTDLNL584 VQNFQMKHEV 594 LCRWILSVKK604 NYRKNVAYHN614 WRHAFNTAQC624 MFAALKAGKI634 QNKLTDLEIL 644 ALLIAALSHD654 LDHRGVNNSY664 IQRSEHPLAQ674 LYCHSIMEHH684 HFDQCLMILN 694 SPGNQILSGL704 SIEEYKTTLK714 IIKQAILATD724 LALYIKRRGE734 FFELIRKNQF 744 NLEDPHQKEL754 FLAMLMTACD764 LSAITKPWPI774 QQRLAELVAT784 EFFDQGDREK 809 KNKIPSMQVG819 FIDAICLQLY829 EALTHVSEDC839 FPLLDGCRKN849 RQKWQALAEQ 859 Q
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References | Top | ||||
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REF 1 | Structural basis of phosphodiesterase 6 inhibition by the C-terminal region of the gamma-subunit. EMBO J. 2009 Nov 18;28(22):3613-22. | ||||
REF 2 | Crystal structures of phosphodiesterases 4 and 5 in complex with inhibitor 3-isobutyl-1-methylxanthine suggest a conformation determinant of inhibitor selectivity. J Biol Chem. 2004 Mar 26;279(13):13095-101. |
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