Structure of PDB 5laq Chain A Binding Site BS02

Receptor Information
>5laq Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIF
QERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLL
STPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDE
SVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKH
MSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSL
ELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYI
VHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQS
Ligand information
Ligand ID6M5
InChIInChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1
InChIKeyDNDNLFXKQSTINI-WUFINQPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46
CACTVS 3.385COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[CH]6CC=CC[CH]46
OpenEye OEToolkits 2.0.5COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)C5C4CC=CC5)C6CCCCCC6
OpenEye OEToolkits 2.0.5COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)[C@H]5[C@@H]4CC=CC5)C6CCCCCC6
FormulaC33 H40 N6 O4
Name(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
ChEMBLCHEMBL2326941
DrugBank
ZINCZINC000026569007
PDB chain5laq Chain A Residue 1005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5laq Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M519 I582 M583 Q615 F618 Y621 I622
Binding residue
(residue number reindexed from 1)		M197 I260 M261 Q293 F296 Y299 I300
Annotation score1
Binding affinityMOAD: Ki=0.63nM
PDBbind-CN: -logKd/Ki=9.20,Ki=0.63nM
BindingDB: IC50=0.630957nM,Ki=0.630957nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:5laq, PDBe:5laq, PDBj:5laq
PDBsum5laq
PubMed29672041
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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