Structure of PDB 8jb3 Chain A Binding Site BS01

Receptor Information
>8jb3 Chain A (length=419) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKDEFIDWVKGLLASPFVLHAVSHEGDYNDDLATTQRVRSQYADIFKDIE
GLIKDKIEFDSRNNILGQSRLNLLVPSIGTFFTELPLEQAFLWEDSQRAI
SARRMVAPSFNDIRHILNTAQIFHFKKQENLHNGKVLRLVTFAGDVTLYE
DGGSLVYTNPVIPYILKLLRCGINVGIVTAAGYDEAGTYENRLKGLIVAL
HDSTDIPVSQKQNLTIMGGESSYLFRYYEDPEEDNFGFRQIDKEEWLLPR
MKAWSLEDVEKTLDFAERTLNRLRKRLNLPSEISIIRKVRAVGIVPGERY
DSKRQVPVKLDREQLEEIVLTLQNTLESFAPSRRIQFSCFDGGSDVWCDI
GGKDLGVRSLQQFYNPESPIQPSETLHVGDQFAPVGSANDFKARLAGCTL
WIASPQETVNYLHRLLETD
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain8jb3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jb3 Structure, cooperativity and inhibition of the inosine 5'-monophosphate-specific phosphatase from Saccharomyces cerevisiae.
Resolution1.77382 Å
Binding residue
(original residue number in PDB)		D17 G108 F110 L114 L146 Q150 R425 T430
Binding residue
(residue number reindexed from 1)		D3 G79 F81 L85 L117 Q121 R394 T399
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.99: IMP-specific 5'-nucleotidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050483 IMP 5'-nucleotidase activity
Biological Process
GO:0006190 inosine salvage
GO:0009117 nucleotide metabolic process
GO:0071590 nicotinamide riboside biosynthetic process
GO:0071592 nicotinic acid riboside biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jb3, PDBe:8jb3, PDBj:8jb3
PDBsum8jb3
PubMed38362806
UniProtQ99312|ISN1_YEAST IMP-specific 5'-nucleotidase 1 (Gene Name=ISN1)

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