Structure of PDB 4lkq Chain A Binding Site BS01

Receptor Information
>4lkq Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand ID1XM
InChIInChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyYJMNLDSYAAJOPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=NC(=S)Nc2[nH]ncc12
OpenEye OEToolkits 1.7.6c1c2c([nH]n1)NC(=S)N=C2N
ACDLabs 12.01S=C1N=C(c2c(N1)nnc2)N
FormulaC5 H5 N5 S
Name4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
ChEMBLCHEMBL4436742
DrugBank
ZINCZINC000001688374
PDB chain4lkq Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lkq Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Q726 F729
Binding residue
(residue number reindexed from 1)		Q281 F284
Annotation score1
Binding affinityMOAD: Ki=450uM
PDBbind-CN: -logKd/Ki=3.35,Ki=450uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4lkq, PDBe:4lkq, PDBj:4lkq
PDBsum4lkq
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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