Structure of PDB 5si2 Chain B Binding Site BS02

Receptor Information
>5si2 Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDJL6
InChIInChI=1S/C22H23N7O/c30-22(27-16-8-10-29(13-16)20-3-1-2-9-25-20)21-19(26-17-11-23-14-24-12-17)7-6-18(28-21)15-4-5-15/h1-3,6-7,9,11-12,14-16,26H,4-5,8,10,13H2,(H,27,30)/t16-/m1/s1
InChIKeyMBCVUFONUVANNW-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
CACTVS 3.385O=C(N[CH]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
ACDLabs 12.01O=C(NC1CCN(C1)c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
FormulaC22 H23 N7 O
Name6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5si2 Chain B 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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PDB5si2 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L635 S677 V678 Y693 P712 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L179 S221 V222 Y237 P256 M257 G269 Q270 F273
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:5si2, PDBe:5si2, PDBj:5si2
PDBsum5si2
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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