Structure of PDB 3bl9 Chain A Binding Site BS01

Receptor Information
>3bl9 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPFSGFRLQKVLRESARDKIIFLHGKVNEEDAVVILEKTPFQVEQVAQLL
TGSPELQLQFSNDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLRQDL
RLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSD
GFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQG
QEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLL
AEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEA
Ligand information
Ligand IDDD2
InChIInChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
InChIKeyXVLUVRFYGVJKGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
CACTVS 3.341Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
FormulaC21 H23 Cl2 N5 O
Name5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
ChEMBLCHEMBL1232147
DrugBankDB07643
ZINCZINC000053683120
PDB chain3bl9 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bl9 DcpS as a therapeutic target for spinal muscular atrophy.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R54 F63 K142 Y143 W175 E185 D205 L206
Binding residue
(residue number reindexed from 1)		R13 F22 K94 Y95 W127 E137 D157 L158
Annotation score1
Binding affinityMOAD: ic50=43.94nM
PDBbind-CN: -logKd/Ki=7.18,IC50=66nM
BindingDB: IC50=43.94nM,EC50=67nM
Enzymatic activity
Enzyme Commision number 3.6.1.59: 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0000290 deadenylation-dependent decapping of nuclear-transcribed mRNA

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Molecular Function
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Biological Process
External links
PDB RCSB:3bl9, PDBe:3bl9, PDBj:3bl9
PDBsum3bl9
PubMed18839960
UniProtQ96C86|DCPS_HUMAN m7GpppX diphosphatase (Gene Name=DCPS)

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