Structure of PDB 4mvh Chain A Binding Site BS02

Receptor Information
>4mvh Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFI
MSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLC
HDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFS
TLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHR
DRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIP
MMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQW
EKVIRGE
Ligand information
Ligand ID2F5
InChIInChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)
InChIKeyYWFDAAMTUBHJGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5
CACTVS 3.385O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
ACDLabs 12.01O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
FormulaC22 H19 N5 O3
Name1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
ChEMBLCHEMBL3086091
DrugBank
ZINCZINC000095920893
PDB chain4mvh Chain A Residue 1010 [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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PDB4mvh Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Resolution2.496 Å
Binding residue
(original residue number in PDB)		Y514 I682 Y683 F686 P702 M703 E711 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y62 I230 Y231 F234 P250 M251 E259 G263 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=4.5nM
PDBbind-CN: -logKd/Ki=8.35,IC50=4.5nM
BindingDB: IC50=4.5nM
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:4mvh, PDBe:4mvh, PDBj:4mvh
PDBsum4mvh
PubMed24102193
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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