Structure of PDB 5sku Chain A Binding Site BS02

Receptor Information
>5sku Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDKJ3
InChIInChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyBNRQWRQKSSACOQ-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)C[C@@H](C(=O)O)OC)F
CACTVS 3.385CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2
ACDLabs 12.01O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21
CACTVS 3.385CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc34)n2
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)CC(C(=O)O)OC)F
FormulaC28 H28 F N O6
Name(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5sku Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5sku Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F639 S677 V678 I692 F696 M713 G728 F729 A732
Binding residue
(residue number reindexed from 1)		F182 S220 V221 I235 F239 M256 G271 F272 A275
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sku, PDBe:5sku, PDBj:5sku
PDBsum5sku
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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