Structure of PDB 5znl Chain B Binding Site BS02

Receptor Information
>5znl Chain B (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCR
FIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIAC
LCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNI
FSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQS
HRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQP
IPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLS
QWEKVIRGE
Ligand information
Ligand ID9G6
InChIInChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)
InChIKeyTYMCCWJEDPSKIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5
CACTVS 3.385COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4
FormulaC22 H23 N5 O3 S
NameN-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
ChEMBLCHEMBL4437555
DrugBank
ZINC
PDB chain5znl 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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PDB5znl Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L675 Y693 F696 P712 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L215 Y233 F236 P252 M253 G265 Q266 F269
Annotation score1
Binding affinityBindingDB: IC50=1.7nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5znl, PDBe:5znl, PDBj:5znl
PDBsum5znl
PubMed30689375
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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