Structure of PDB 3bla Chain A Binding Site BS01

Receptor Information
>3bla 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 IDDD3
InChIInChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
InChIKeyIDHINEMSCUFEIP-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N
CACTVS 3.341C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
CACTVS 3.341C[C@H](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
ACDLabs 10.04Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N)ccc3)C
OpenEye OEToolkits 1.5.0CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N
FormulaC16 H15 Cl N4 O
Name5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
ChEMBLCHEMBL253976
DrugBankDB07644
ZINCZINC000028971518
PDB chain3bla Chain A Residue 1 [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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PDB3bla DcpS as a therapeutic target for spinal muscular atrophy.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y143 W175 E185 D205 L206 Y273
Binding residue
(residue number reindexed from 1)		Y95 W127 E137 D157 L158 Y225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
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:3bla, PDBe:3bla, PDBj:3bla
PDBsum3bla
PubMed18839960
UniProtQ96C86|DCPS_HUMAN m7GpppX diphosphatase (Gene Name=DCPS)

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