Structure of PDB 4wf7 Chain B Binding Site BS01

Receptor Information
>4wf7 Chain B (length=548) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEWYKSAVFYELSVRTFQDGNGDGKGDFPGLTSRLDYLKNLGVDCLWLLP
WFPSPLRDDGYDVADYRGIHPDLGTLDDFKVFLREAHARGLWVIGDLVTN
HTSSDHPWFQAARRGPTLPDGSPNEYHDYYVWSDEGKEYADTRIIFTDTE
VSNWTLDEQAGKYYWHRFFASQPDLNYDNPKVVEELHGAARFWLDLGLDG
FRVDAVPYLIEREGTSCENLPETHEILKGFRAMVDREYPGRLLLAEAAQW
PEEVVEYFGTEAEPEFHMCFNFPVMPRLYMSLKREDTSSIREIMGRLPKI
PSFGQWCIFLRNHDELTLEMVTDDERAFMYAAYAPDARMKINVGIRRRLA
PLLDNDRRRIELLNTVLLALPGSPVLYYGDEIGMGDDLGLPDRNGVRTPM
QWNAGTSGGFSTAQPSDCFFPPIQDPVYGFGRVNVQSQLQDPSSLLKWTA
RQLELRRAHPAFAHGDLTFIETGNPAILAFTRQYDGETLLIVSNFAGNAQ
AGLLDLAPFVGRAPVTLSGASPLPVVTGNGQYPVVMGKYDYYWLRLNS
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 chain4wf7 Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wf7 Structures of trehalose synthase from Deinococcus radiodurans reveal that a closed conformation is involved in catalysis of the intramolecular isomerization.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		N105 D179 Y213 L214 E216
Binding residue
(residue number reindexed from 1)		N100 D174 Y208 L209 E211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D101 R207 D209 E251 H318 D319
Catalytic site (residue number reindexed from 1) D96 R202 D204 E246 H313 D314
Enzyme Commision number 5.4.99.16: maltose alpha-D-glucosyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0047471 maltose alpha-D-glucosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4wf7, PDBe:4wf7, PDBj:4wf7
PDBsum4wf7
PubMed25478833
UniProtI3NX86

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