Structure of PDB 8uqv Chain D Binding Site BS02

Receptor Information
>8uqv Chain D (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 D 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)		N140 D208 Y242 L243 E245
Binding residue
(residue number reindexed from 1)		N101 D169 Y203 L204 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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