Structure of PDB 8uqv Chain B Binding Site BS03

Receptor Information
>8uqv Chain B (length=547) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTWFKHAVFYEVLVRAFFDASADGSGDLRGLIDRLDYLQWLGIDCIWLP
PFYDSPLRDGGYDIRDFYKVLPEFGTVDDFVALVDAAHRRGIRIITDLVM
NHTSESHPWFQESRRDPDGPYGDYYVWSDTSERYTDARIIFVDTEESNWS
FDPVRRQFYWHRFFSHQPDLNYDNPAVQEAMIDVIRFWLGLGIDGFRLAA
VPYLFEREGTNCENLPETHAFLKRVRKVVDDEFPGRVLLAEANQWPGDVV
EYFGDPNTGGDECHMAFHFPLMPRIFMAVRRESRFPISEIIAQTPPIPDM
AQWGIFLRNHDELTLEMVTDEERDYMYAEYAKDPRMKANVGIRRRLAPLL
DNDRNQIELFTALLLSLPGSPVLYYGDEIGMGDVIWLGDRDGVRIPMQWT
PDRNAGFSTANPGRLYLPPSQDPVYGYQAVNVEAQRDTSTSLLNFTRTML
AVRRRHPAFAVGAFQELGGSNPSVLAYVRQVAGDDGDTVLCVNNLSRFPQ
PIELDLQQWTNYTPVELTGHVEFPRIGQVPYLLTLPGHGFYWFQLTT
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain8uqv Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uqv Targeting Mycobacterium tuberculosis persistence through inhibition of the trehalose catalytic shift
Resolution3.6 Å
Binding residue
(original residue number in PDB)		D208 E245
Binding residue
(residue number reindexed from 1)		D169 E206
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.1: alpha-amylase.
5.4.99.16: maltose alpha-D-glucosyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004556 alpha-amylase activity
GO:0005509 calcium ion binding
GO:0016161 beta-amylase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0047471 maltose alpha-D-glucosyltransferase activity
Biological Process
GO:0000023 maltose metabolic process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0005977 glycogen metabolic process
GO:0005978 glycogen biosynthetic process
GO:0005991 trehalose metabolic process
GO:0005992 trehalose biosynthetic process
GO:0045227 capsule polysaccharide biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:8uqv, PDBe:8uqv, PDBj:8uqv
PDBsum8uqv
PubMed38485491
UniProtP9WQ19|TRES_MYCTU Trehalose synthase/amylase TreS (Gene Name=treS)

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