Structure of PDB 7zeg Chain B Binding Site BS01

Receptor Information
>7zeg Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRC
PSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWW
TKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFS
AGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKN
SSACENSGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRER
YMDSYDIVLEKDETLDVVNGLLQHILC
Ligand information
Ligand IDIOO
InChIInChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1
InChIKeyBIHPVAUGYOUOAQ-XNIJJKJLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)F)F
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F)F
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
FormulaC17 H19 F2 N5 O8 P
NameN7-(3,4-difluorobenzyl) guanosine 5'-monophosphate;
[(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7zeg 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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PDB7zeg Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		Y60 E88 W105 W106 A109 S156 A157 K205
Binding residue
(residue number reindexed from 1)		Y54 E82 W99 W100 A103 S150 A151 K199
Annotation score2
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:7zeg, PDBe:7zeg, PDBj:7zeg
PDBsum7zeg
PubMed35631380
UniProtQ969T7|5NT3B_HUMAN 7-methylguanosine phosphate-specific 5'-nucleotidase (Gene Name=NT5C3B)

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