Structure of PDB 5skf Chain B Binding Site BS02

Receptor Information
>5skf 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 IDKF9
InChIInChI=1S/C21H11F2N5O3/c22-21(23)30-18-6-2-5-16(20(18)31-21)27-10-8-17(29)19(26-27)15-7-9-25-28(15)14-4-1-3-13(11-14)12-24/h1-11H
InChIKeyKRTQYDGONIWUTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N
ACDLabs 12.01N#Cc1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(F)(F)Oc12
FormulaC21 H11 F2 N5 O3
Name3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain5skf Chain B Residue 808 [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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PDB5skf Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H525 L635 L675 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H69 L179 L219 I236 F240 M257 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5skf, PDBe:5skf, PDBj:5skf
PDBsum5skf
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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