Structure of PDB 4e90 Chain B Binding Site BS01

Receptor Information

>4e90 Chain B (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRD
FSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKF
SQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCA
VAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKE
KMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQ
SDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEE
IMLQPLWESRDRYEELKRIDDAMKELQK

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

4e90 Chain B 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	4e90 Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	H256 H292 D293 D402
Binding residue (residue number reindexed from 1)	H79 H115 D116 D225
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:4e90, PDBe:4e90, PDBj:4e90
PDBsum	4e90
PubMed	23025719
UniProt	O76083\|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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