Structure of PDB 7sql Chain D Binding Site BS01

Receptor Information
>7sql Chain D (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVL
TSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHS
RKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVL
RDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAI
NLIVQHIQDILN
Ligand information
Ligand IDAQX
InChIInChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKeyVCFXXKDAPCCCGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br
CACTVS 3.385Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
ACDLabs 12.01Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
FormulaC19 H13 Br F N5 O2 S
NameN-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
ChEMBLCHEMBL1476011
DrugBank
ZINCZINC000002457639
PDB chain7sql Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sql Structure-Based Prototyping of Allosteric Inhibitors of Human Uridine/Cytidine Kinase 2 (UCK2).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D158 A159 D160
Binding residue
(residue number reindexed from 1)		D140 A141 D142
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.48: uridine/cytidine kinase.
Gene Ontology
Molecular Function
GO:0004849 uridine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0043771 cytidine kinase activity
Biological Process
GO:0009224 CMP biosynthetic process
GO:0016310 phosphorylation
GO:0044206 UMP salvage
GO:0044211 CTP salvage
Cellular Component
GO:0005575 cellular_component
GO:0005737 cytoplasm
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:7sql, PDBe:7sql, PDBj:7sql
PDBsum7sql
PubMed36190114
UniProtQ9BZX2|UCK2_HUMAN Uridine-cytidine kinase 2 (Gene Name=UCK2)

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