Structure of PDB 7n13 Chain A Binding Site BS01

Receptor Information
>7n13 Chain A (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARR
ELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEM
RPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLR
EVDTV
Ligand information
Ligand IDZRV
InChIInChI=1S/C30H28F2N4O2/c1-2-3-13-33-29(37)21-12-9-18(14-25(21)31)22-15-23-27(16-26(22)32)34-17-24(30(38)36-20-10-11-20)28(23)35-19-7-5-4-6-8-19/h4-9,12,14-17,20H,2-3,10-11,13H2,1H3,(H,33,37)(H,34,35)(H,36,38)
InChIKeyDBDGLOMDGKMHIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(c3Nc4ccccc4)C(=O)NC5CC5
ACDLabs 12.01CCCCNC(=O)c1ccc(cc1F)c1cc2c(Nc3ccccc3)c(cnc2cc1F)C(=O)NC1CC1
FormulaC30 H28 F2 N4 O2
Name4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7n13 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n13 Development of an AchillesTAG degradation system and its application to control CAR-T activity
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y7 L9 F27 N33 G34 G36 F72 F74 M81 W117 D119 D120 W123 F124
Binding residue
(residue number reindexed from 1)		Y6 L8 F26 N32 G33 G35 F71 F73 M80 W116 D118 D119 W122 F123
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
3.6.1.56: 2-hydroxy-dATP diphosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0008828 dATP diphosphatase activity
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0030515 snoRNA binding
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0046872 metal ion binding
GO:0047693 ATP diphosphatase activity
GO:0106377 2-hydroxy-ATP hydrolase activity
GO:0106378 2-hydroxy-dATP hydrolase activity
GO:0106431 N6-methyl-(d)ATP hydrolase activity
GO:0106433 O6-methyl-dGTP hydrolase activity
GO:0140933 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase activity
Biological Process
GO:0006152 purine nucleoside catabolic process
GO:0006281 DNA repair
GO:0006979 response to oxidative stress
GO:0008584 male gonad development
GO:0042262 DNA protection
GO:0046686 response to cadmium ion
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7n13, PDBe:7n13, PDBj:7n13
PDBsum7n13
PubMed
UniProtP36639|8ODP_HUMAN Oxidized purine nucleoside triphosphate hydrolase (Gene Name=NUDT1)

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