Structure of PDB 5sie Chain B Binding Site BS02

Receptor Information
>5sie Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDJOF
InChIInChI=1S/C11H9ClN2O2/c1-14-4-5-8-7(15)3-2-6(12)10(8)13-9(5)11(14)16/h2-3,13,15H,4H2,1H3
InChIKeyVCDDTNDQCNEJNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C
CACTVS 3.385CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O
OpenEye OEToolkits 2.0.7CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)O
FormulaC11 H9 Cl N2 O2
Name5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sie Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sie Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.12 Å
Binding residue
(original residue number in PDB)		I692 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 M257 G269 Q270 F273
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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:5sie, PDBe:5sie, PDBj:5sie
PDBsum5sie
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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