Structure of PDB 5skh Chain A Binding Site BS02

Receptor Information
>5skh 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 IDKFO
InChIInChI=1S/C20H12F4N4O2/c21-13-3-1-5-15(11-13)28-17(7-9-25-28)19-18(29)8-10-27(26-19)14-4-2-6-16(12-14)30-20(22,23)24/h1-12H
InChIKeyNKVOVXCTBXCROL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1
CACTVS 3.385Fc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
FormulaC20 H12 F4 N4 O2
Name3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5skh Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5skh Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H525 L635 L675 V678 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H68 L178 L218 V221 F239 M256 Q269 F272
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:5skh, PDBe:5skh, PDBj:5skh
PDBsum5skh
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]