Structure of PDB 5sjr Chain D Binding Site BS01

Receptor Information
>5sjr Chain D (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRG
Ligand information
Ligand IDK63
InChIInChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
InChIKeySXFYSRMCZRZBKE-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)N[C@H](C)C(=O)O)C#N
OpenEye OEToolkits 2.0.7CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(O)=O)c3C#N
ACDLabs 12.01O=C(O)C(C)Nc1c2cc(F)ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC
CACTVS 3.385CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C)C(O)=O)c3C#N
FormulaC27 H22 F N3 O3
NameN-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
ChEMBLCHEMBL248380
DrugBank
ZINCZINC000028897558
PDB chain5sjr Chain D Residue 801 [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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PDB5sjr Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I237 Y238 F241 M258 E266 V267 G270 Q271 F274
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sjr, PDBe:5sjr, PDBj:5sjr
PDBsum5sjr
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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