Structure of PDB 5sk0 Chain C Binding Site BS02

Receptor Information
>5sk0 Chain C (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDKAU
InChIInChI=1S/C19H19ClN6O/c1-25-12-16(13-4-7-21-8-5-13)18(24-25)19(27)23-15-6-9-26(11-15)17-3-2-14(20)10-22-17/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyYRJORQQDPLPVBU-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3CCN(C3)c4ccc(Cl)cn4
ACDLabs 12.01O=C(NC1CCN(C1)c1ccc(Cl)cn1)c1nn(C)cc1c1ccncc1
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4
FormulaC19 H19 Cl N6 O
NameN-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sk0 Chain C Residue 803 [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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PDB5sk0 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.02 Å
Binding residue
(original residue number in PDB)		S677 V678 I692 Y693 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 I235 Y236 M256 E264 G268 Q269 F272
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:5sk0, PDBe:5sk0, PDBj:5sk0
PDBsum5sk0
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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