Structure of PDB 3bl7 Chain A Binding Site BS01

Receptor Information
>3bl7 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 IDDD1
InChIInChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
InChIKeyGYKIQIOWVKCVBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F
CACTVS 3.341Nc1nc(N)c2c(OCC3CCN(CC3)Cc4ccccc4F)cccc2n1
FormulaC21 H24 F N5 O
Name5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
ChEMBLCHEMBL251429
DrugBankDB07642
ZINCZINC000028971675
PDB chain3bl7 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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PDB3bl7 DcpS as a therapeutic target for spinal muscular atrophy.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		K142 Y143 W175 E185 D205 L206 S272
Binding residue
(residue number reindexed from 1)		K94 Y95 W127 E137 D157 L158 S224
Annotation score1
Binding affinityMOAD: ic50=7.62nM
PDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: IC50=0.030000nM,EC50=4.0nM
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:3bl7, PDBe:3bl7, PDBj:3bl7
PDBsum3bl7
PubMed18839960
UniProtQ96C86|DCPS_HUMAN m7GpppX diphosphatase (Gene Name=DCPS)

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