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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 ID

BCT

InChI

InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1

InChIKey

BVKZGUZCCUSVTD-UHFFFAOYSA-M

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C(=O)(O)[O-]
CACTVS 3.341	OC([O-])=O
ACDLabs 10.04	[O-]C(=O)O

Formula

C H O3

Name

BICARBONATE ION

ChEMBL

DrugBank

ZINC

PDB chain

8ej0 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8ej0 Crystal structure of Fe-S cluster-dependent dehydratase from Paralcaligenes ureilyticus in complex with Mg
Resolution	2.59 Å
Binding residue (original residue number in PDB)	W168 S476
Binding residue (residue number reindexed from 1)	W161 S469
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0016829	lyase activity
GO:0016836	hydro-lyase activity
GO:0046872	metal ion binding
GO:0051537	2 iron, 2 sulfur cluster binding

PDB	RCSB:8ej0, PDBe:8ej0, PDBj:8ej0
PDBsum	8ej0
PubMed	36385513
UniProt	A0A4R3LQ44

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Structure of PDB 8ej0 Chain A Binding Site BS03