Structure of PDB 7twa Chain D Binding Site BS01

Receptor Information
>7twa Chain D (length=223) Species: 29303 (Streptantibioticus cattleyicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRRIAVADPEIKEYLDGMLARIASHRGVEHPFLNAYRTTALDPEQERHLF
SECYYFFRYLPFYITGMAVKTRDEMILREIILNVADEVGSDPTHSTLFAD
FLARIGIDKEHLDGYQPLEVTRQLNDGIRHLYTETSINKALGALYADETM
SSIMVSKINDGLRNQGYDDDLRHFWQLHSNSVFNAIAPYVGSKAARAEFE
EGVFEFLGLVERYWDGVRELVGI
Ligand information
Ligand IDBU2
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCC(O)C
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O
CACTVS 3.341C[CH](O)CCO
CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O
FormulaC4 H10 O2
Name1,3-BUTANEDIOL
ChEMBLCHEMBL1231501
DrugBankDB02202
ZINCZINC000001867144
PDB chain7twa Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7twa Substrate-Triggered mu-Peroxodiiron(III) Intermediate in the 4-Chloro-l-Lysine-Fragmenting Heme-Oxygenase-like Diiron Oxidase (HDO) BesC: Substrate Dissociation from, and C4 Targeting by, the Intermediate.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L85 E112 D172 S176
Binding residue
(residue number reindexed from 1)		L60 E87 D147 S151
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.99.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0062146 4-chloro-allylglycine synthase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0062142 L-beta-ethynylserine biosynthetic process
GO:0062143 L-propargylglycine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7twa, PDBe:7twa, PDBj:7twa
PDBsum7twa
PubMed35380785
UniProtF8JJ25|BESC_STREN 4-chloro-allylglycine synthase (Gene Name=besC)

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