Structure of PDB 7zeh Chain B Binding Site BS01

Receptor Information
>7zeh Chain B (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKR
CPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEW
WTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIF
SAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNK
NSSAEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYM
DSYDIVLEKDETLDVVNGLLQHILC
Ligand information
Ligand IDIPQ
InChIInChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1
InChIKeyNBTRICCNNMIXFE-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F
CACTVS 3.385Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1
FormulaC12 H10 F2 N5 O
NameN7-(3,4-difluorobenzyl) guanine;
2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol
ChEMBL
DrugBank
ZINC
PDB chain7zeh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zeh Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y60 D64 W105 W106 A109
Binding residue
(residue number reindexed from 1)		Y55 D59 W100 W101 A104
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.91: 7-methylguanosine nucleotidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0008253 5'-nucleotidase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000288 nuclear-transcribed mRNA catabolic process, deadenylation-dependent decay
GO:0009117 nucleotide metabolic process
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:7zeh, PDBe:7zeh, PDBj:7zeh
PDBsum7zeh
PubMed35631380
UniProtQ969T7|5NT3B_HUMAN 7-methylguanosine phosphate-specific 5'-nucleotidase (Gene Name=NT5C3B)

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