Structure of PDB 6iwi Chain A Binding Site BS01

Receptor Information

>6iwi Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLV
QNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQ
NKLTDLEILALLIAALSHDLDHRGVNNHSIMEHHHFDQCLMILNSPGNQI
LSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPH
QKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQKNKIPSMQVGF
IDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ

Ligand information

Ligand ID

InChI

InChI=1S/Zn/q+2

InChIKey

PTFCDOFLOPIGGS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Zn++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Zn+2]

Formula

Name

ZINC ION

PDB chain

6iwi Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6iwi Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
Resolution	2.155 Å
Binding residue (original residue number in PDB)	H617 H653 D654 D764
Binding residue (residue number reindexed from 1)	H82 H118 D119 D214
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.4.35: 3',5'-cyclic-GMP phosphodiesterase.

Gene Ontology

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081	phosphoric diester hydrolase activity

	Biological Process
GO:0007165	signal transduction

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Molecular Function

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Biological Process

External links

PDB	RCSB:6iwi, PDBe:6iwi, PDBj:6iwi
PDBsum	6iwi
PubMed	31021628
UniProt	O76074\|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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