Structure of PDB 1jgt Chain A Binding Site BS01

Receptor Information
>1jgt Chain A (length=490) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVLPAAFGFLASARTGGGPVFATRGSHTDIDTPQGERSLAATLVHAPSVA
PDRAVARSLTGAPTTAVLAGEIYNRDELLSVLPAGPAPEGDAELVLRLLE
RYDLHAFRLVNGRFATVVRTGDRVLLATDHAGSVPLYTCVAPGEVRASTE
AKALAAHPKGFPLADARRVAGLTGVYQVPAGAVMDIDLGSGTAVTHRTWT
PGLSRRILPEGEAVAAVRAALEKAVAQRVTPGDTPLVVLSGGIDSSGVAA
CAHRAAGELDTVSMGTDTSNEFREARAVVDHLRTRHREITIPTTELLAQL
PYAVWASESVDPDIIEYLLPLTALYRALDGPERRILTGYGADIPLGGMHR
EDRLPALDTVLAHDMATFDGLNEMSPVLSTLAGHWTTHPYWDREVLDLLV
SLEAGLKRRHGRDKWVLRAAMADALPAETVNRPKLSSFSRLLLDHGVAED
RVHEAKRQVVRELFDLTVGGGRHPSEVDTDDVVRSVADRT
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1jgt Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jgt Structure of beta-lactam synthetase reveals how to synthesize antibiotics instead of asparagine.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D253 D351
Binding residue
(residue number reindexed from 1)		D244 D342
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A76 G77 D322 Y348 E382 K443
Catalytic site (residue number reindexed from 1) A69 G70 D313 Y339 E373 K434
Enzyme Commision number 6.3.3.4: (carboxyethyl)arginine beta-lactam-synthase.
Gene Ontology
Molecular Function
GO:0004066 asparagine synthase (glutamine-hydrolyzing) activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034027 (carboxyethyl)arginine beta-lactam-synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0006529 asparagine biosynthetic process
GO:0033050 clavulanic acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jgt, PDBe:1jgt, PDBj:1jgt
PDBsum1jgt
PubMed11473258
UniProtP0DJQ7|BLS_STRCL Carboxyethyl-arginine beta-lactam-synthase (Gene Name=bls)

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