Structure of PDB 5sg7 Chain B Binding Site BS01
Receptor Information
>5sg7 Chain B (length=312) Species:
9606
(Homo sapiens) [
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGE
Ligand information
Ligand ID
IVY
InChI
InChI=1S/C20H12F4N4O/c21-15-6-1-2-7-16(15)28-17(8-10-25-28)19-18(29)9-11-27(26-19)14-5-3-4-13(12-14)20(22,23)24/h1-12H
InChIKey
SABOFQQPIQQDHH-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
CACTVS 3.385
Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7
c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F
Formula
C20 H12 F4 N4 O
Name
3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain
5sg7 Chain B Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
5sg7
Crystal Structure of a human phosphodiesterase 10 complex
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
L675 I692 F696 Q726 F729
Binding residue
(residue number reindexed from 1)
L218 I235 F239 Q269 F272
Annotation score
1
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:5sg7
,
PDBe:5sg7
,
PDBj:5sg7
PDBsum
5sg7
PubMed
UniProt
Q9Y233
|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)
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