Structure of PDB 3zoa Chain A Binding Site BS02

Receptor Information
>3zoa Chain A (length=548) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTDTNWFKHAVFYEVLVRAFYDSNADGIGDLRGLTEKLDYIKWLGVDCLW
LPPFYDSPLRDGGYDIRDFYKVLPEFGTVDDFVTLLDAAHRRGIRIITDL
VMNHTSDQHEWFQESRHNPDGPYGDFYVWSDTSDRYPDARIIFVDTEESN
WTFDPVRRQFYWHRFFSHQPDLNYDNPAVQEAMLDVLRFWLDLGIDGFRL
DAVPYLFEREGTNCENLPETHAFLKRCRKAIDDEYPGRVLLAEANQWPAD
VVAYFGDPDTGGDECHMAFHFPLMPRIFMAVRRESRFPISEILAQTPPIP
DTAQWGIFLRNHDELTLEMVTDEERDYMYAEYAKDPRMKANVGIRRRLAP
LLENDRNQIELFTALLLSLPGSPVLYYGDEIGMGDIIWLGDRDSVRTPMQ
WTPDRNAGFSKATPGRLYLPPNQDAVYGYHSVNVEAQLDSSSSLLNWTRN
MLAVRSRHDAFAVGTFRELGGSNPSVLAYIREVTTDAVLCVNNLSRFPQP
IELNLQQWAGYIPVEMTGYVEFPSIGQLPYLLTLPGHGFYWFQLREPD
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 chain3zoa Chain A Residue 1588 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zoa The Structure of the Mycobacterium Smegmatis Trehalose Synthase Reveals an Unusual Active Site Configuration and Acarbose-Binding Mode.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N132 D200 Y234 L235 E237
Binding residue
(residue number reindexed from 1)		N103 D171 Y205 L206 E208
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D128 R228 D230 E272 H341 D342
Catalytic site (residue number reindexed from 1) D99 R199 D201 E243 H312 D313
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: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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zoa, PDBe:3zoa, PDBj:3zoa
PDBsum3zoa
PubMed23735230
UniProtA0R6E0|TRES_MYCS2 Trehalose synthase/amylase TreS (Gene Name=treS)

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