Structure of PDB 8ej0 Chain A Binding Site BS04

Receptor Information
>8ej0 Chain A (length=568) Species: 627131 (Paralcaligenes ureilyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRRSQAWFGRLDRDGFIYRSWMKNRGIPHDQFDGRPVIGICNTFSELTPC
NSHFRTLAEQVKIGVWESGGFPLEFPVMSLGETMLRPTAMLFRNLASMDV
EESIRGNPLDGVVLLMGCDKTTPSLMMGAASCDLPTIGVSGGPMLSGKFR
GRELGSGTDVWKMSEEVRAGQMSQEEFFEAESCMHRSHGHCMTMGTASTM
ASMVEALGMSLPGNAAIPAVDARRNLLARASGRRIVQMVKDDLVMSKILT
RQAFENAIRVNAAIGGSTNAVIHLLAIAGRIGVDLTLADWDALGHKLPCL
VDLQPSGTHLMEDFYYAGGVPAVIRELGDVIARDALTVNGQTLWDNCKDA
PNWNREVIHAFNEPFKTEAGIAVLRGNLCPDGAVIKPSAATPALLKHKGR
AVVFENSEHMHERMDDENLDVDENCVLVLKNCGPRGYPGMAEAGNMPLPP
KILRKGITDMVRVSDARMSGTAYGTVVLHVAPEAAAGGPLALVQDGDIIE
LDVAARKLHLHVSDEELARRREAWQAPPAPMARGWVKLYVEHVQQANLGA
DLDFLRGKSGAGIPKDNH
Ligand information
Ligand IDBCT
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)(O)[O-]
CACTVS 3.341OC([O-])=O
ACDLabs 10.04[O-]C(=O)O
FormulaC H O3
NameBICARBONATE ION
ChEMBL
DrugBank
ZINC
PDB chain8ej0 Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ej0 Crystal structure of Fe-S cluster-dependent dehydratase from Paralcaligenes ureilyticus in complex with Mg
Resolution2.59 Å
Binding residue
(original residue number in PDB)		D126 T203 E449 S476 G477
Binding residue
(residue number reindexed from 1)		D119 T196 E442 S469 G470
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8ej0, PDBe:8ej0, PDBj:8ej0
PDBsum8ej0
PubMed36385513
UniProtA0A4R3LQ44

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