Structure of PDB 4ajm Chain D Binding Site BS02

Receptor Information
>4ajm Chain D (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSC
GTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLF
TDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQ
TVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEM
YQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWA
EGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPT
EPLLKACRDNLSQWEKVIRG
Ligand information
Ligand ID3A6
InChIInChI=1S/C23H19FN4O3S/c1-13-11-16(9-10-26-13)14-3-5-15(6-4-14)22-21(25)20(23(29)28-32(2,30)31)18-12-17(24)7-8-19(18)27-22/h3-12H,25H2,1-2H3,(H,28,29)
InChIKeyOQQOHENQNGESNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N)C(=O)N[S](C)(=O)=O
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)NS(=O)(=O)C)N
ACDLabs 12.01O=S(=O)(NC(=O)c1c(N)c(nc2c1cc(F)cc2)c3ccc(cc3)c4ccnc(c4)C)C
FormulaC23 H19 F N4 O3 S
Name3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000095921085
PDB chain4ajm Chain D Residue 1769 [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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PDB4ajm Development of a Plate-Based Optical Biosensor Methodology to Identify Pde10 Fragment Inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 K718 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I244 Y245 F248 P264 M265 K270 E273 V274 G277 Q278 F281
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:4ajm, PDBe:4ajm, PDBj:4ajm
PDBsum4ajm
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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