Structure of PDB 4hf4 Chain B Binding Site BS02

Receptor Information
>4hf4 Chain B (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRF
IMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACL
CHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIF
STLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSH
RDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPI
PMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQ
WEKVIRGE
Ligand information
Ligand ID15H
InChIInChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGNWKATFENPQMIQ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
ACDLabs 12.01OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
CACTVS 3.370C[C@H](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
OpenEye OEToolkits 1.7.6CC(C1CCN(CC1)c2c(nccn2)Oc3ccc(cc3)Nc4nc5ccccc5s4)O
CACTVS 3.370C[CH](O)C1CCN(CC1)c2nccnc2Oc3ccc(Nc4sc5ccccc5n4)cc3
FormulaC24 H25 N5 O2 S
Name(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
ChEMBL
DrugBank
ZINCZINC000095561827
PDB chain4hf4 Chain B Residue 810 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hf4 Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y514 I682 Y683 F686 P702 M703 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y63 I231 Y232 F235 P251 M252 E260 V261 G264 Q265 F268
Annotation score1
Binding affinityMOAD: ic50=2.4nM
BindingDB: IC50=2.4nM
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:4hf4, PDBe:4hf4, PDBj:4hf4
PDBsum4hf4
PubMed23149228
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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