Structure of PDB 7ned Chain A Binding Site BS01

Receptor Information
>7ned Chain A (length=545) Species: 1736392 (Paenibacillus sp. Soil724D2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERITAARGLELRCKGWRQEALLRMLENVLENGENQKELIVYAALAKAARN
WPSYHAIVRTLKELEEDETLVIQSGKPIGIFKTHRFAPLIVMANCNLVGR
WATSENFYRLQEKGLLIWGGLTAAAWQYIGSQGVIQGTYEIFQSIARLHF
NGSLAGKFILTAGLGGMGGAQPLAGTLAGAAILCVEVSEDRVDRRLQTNY
LQRKTRSLDEALLWIEEAVDNLHPVSVGLTGNASDIYPELVRRGITPDIV
TDQTSAHDLVYGYVPSGYRVEELEEARANDPEQLQRDAGASIAVEVEAML
ELKKRGAIVFDNGNNIRSQAKEYGVQNAFDIDIFTEAFLRPLFARAIGPF
RWVALSGELSDIHAIDEFILEAFSDNEVIANWIRLAREHVPVEGLPARIG
WFGHGDRTKLALAVNQMVREGKLQGPIAFSRDHLDAASMTHPNIMTERMK
DGSDAIADWPLLNAMLNCSSMADLVTIHSGGGGYAGYMTSAGVTLVADGS
TESDIRLETTLNNDTGLGVLRYADAGYEESADEVRLKDIRWIKTN
Ligand information
Ligand IDURO
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C=Cc1c[nH]cn1
ACDLabs 10.04O=C(O)\C=C\c1ncnc1
CACTVS 3.341OC(=O)\C=C\c1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C=CC(=O)O
FormulaC6 H6 N2 O2
Name(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
ChEMBLCHEMBL1236602
DrugBankDB01971
ZINCZINC000034633903
PDB chain7ned Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ned In Vitro Reconstitution of a Five-Step Pathway for Bacterial Ergothioneine Catabolism.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y42 L122 T123 M168 R352 D433
Binding residue
(residue number reindexed from 1)		Y41 L121 T122 M167 R351 D432
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.49: urocanate hydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016153 urocanate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006547 L-histidine metabolic process
GO:0006548 L-histidine catabolic process
GO:0019556 L-histidine catabolic process to glutamate and formamide
GO:0019557 L-histidine catabolic process to glutamate and formate
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ned, PDBe:7ned, PDBj:7ned
PDBsum7ned
PubMed33544568
UniProtA0A0Q9KFZ4

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