Structure of PDB 4qde Chain D Binding Site BS01

Receptor Information
>4qde Chain D (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVRLPFSGFRLQKVLRESARDKIIFLHGKVNEGDGEDAVVILEKTPFQV
EQVAQLLPELQLQFSDIYSTYHLFPPRQLNDVKTTVVYPATEKHLQKYLR
QDLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPD
PSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNIL
HQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERA
HLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
Ligand information
Ligand ID30S
InChIInChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
InChIKeyRZCCCBZCJSAGMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2n1
ACDLabs 12.01O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)COc2cccc3c2c(nc(n3)N)N)S(=O)(=O)O
FormulaC15 H14 N4 O4 S
Name2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
ChEMBL
DrugBank
ZINCZINC000230470595
PDB chain4qde Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qde Dcps in complex with covalent inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K142 Y143 W175 E185 D205 L206 Y273
Binding residue
(residue number reindexed from 1)		K97 Y98 W130 E140 D160 L161 Y228
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.59: 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase.
Gene Ontology
Molecular Function
GO:0000340 RNA 7-methylguanosine cap binding
GO:0004532 RNA exonuclease activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0140932 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase activity
Biological Process
GO:0000288 nuclear-transcribed mRNA catabolic process, deadenylation-dependent decay
GO:0000290 deadenylation-dependent decapping of nuclear-transcribed mRNA
GO:0006397 mRNA processing
GO:0008380 RNA splicing
GO:0045292 mRNA cis splicing, via spliceosome
GO:0110156 mRNA methylguanosine-cap decapping
Cellular Component
GO:0000932 P-body
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qde, PDBe:4qde, PDBj:4qde
PDBsum4qde
PubMed
UniProtQ96C86|DCPS_HUMAN m7GpppX diphosphatase (Gene Name=DCPS)

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