Structure of PDB 5sdz Chain B Binding Site BS02

Receptor Information
>5sdz 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 IDIB7
InChIInChI=1S/C22H26N8O4/c1-29(9-15(32)11-31)22(34)20-18(10-30(2)28-20)27-21(33)19-17(25-14-7-23-12-24-8-14)6-5-16(26-19)13-3-4-13/h5-8,10,12-13,15,25,31-32H,3-4,9,11H2,1-2H3,(H,27,33)/t15-/m0/s1
InChIKeyUNXFFYRNYTZJIL-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N(C)CC(CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N(C)C[C@@H](CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CN(C[CH](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
CACTVS 3.385CN(C[C@H](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)CC(O)CO
FormulaC22 H26 N8 O4
Name6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000148773001
PDB chain5sdz 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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PDB5sdz A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L635 S677 T685 T688 A689 I692 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L179 S221 T229 T232 A233 I236 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:5sdz, PDBe:5sdz, PDBj:5sdz
PDBsum5sdz
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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