Structure of PDB 1jgt Chain B Binding Site BS03

Receptor Information
>1jgt Chain B (length=500) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPVLPAAFGFLASARTGGGPGPVFATRGSHTDIDTPQGERSLAATLVHA
PSVAPDRAVARSLTGAPTTAVLAGEIYNRDELLSVLPAGPAPEGDAELVL
RLLERYDLHAFRLVNGRFATVVRTGDRVLLATDHAGSVPLYTCVAPGEVR
ASTEAKALAAHRDPKGFPLADARRVAGLTGVYQVPAGAVMDIDLGSGTAV
THRTWTPGLSRRILPEGEAVAAVRAALEKAVAQRVTPGDTPLVVLSGGID
SSGVAACAHRAAGELDTVSMGTDTSNEFREARAVVDHLRTRHREITIPTT
ELLAQLPYAVWASESVDPDIIEYLLPLTALYRALDGPERRILTGYGADIP
LGGMHREDRLPALDTVLAHDMATFDGLNEMSPVLSTLAGHWTTHPYWDRE
VLDLLVSLEAGLKRRHGRDKWVLRAAMADALPAETVNRPKLSGTTSSFSR
LLLDHGVAEDRVHEAKRQVVRELFDLTVGGGRHPSEVDTDDVVRSVADRT
Ligand information
Ligand IDCMA
InChIInChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1
InChIKeyOHWCFZJEIHZWMN-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)NCCC(=O)O)CNC(=N)N
ACDLabs 10.04O=C(O)CCNC(C(=O)O)CCCNC(=[N@H])N
CACTVS 3.341NC(=N)NCCC[CH](NCCC(O)=O)C(O)=O
CACTVS 3.341NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)NCCC(=O)O)CNC(=N)N
FormulaC9 H18 N4 O4
NameN2-(CARBOXYETHYL)-L-ARGININE
ChEMBL
DrugBankDB04189
ZINCZINC000001530510
PDB chain1jgt Chain B Residue 804 [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)		Y326 Y348 G349 D351 I352 M357 D373 E382
Binding residue
(residue number reindexed from 1)		Y323 Y345 G346 D348 I349 M354 D370 E379
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A76 G77 D322 Y348 E382 K443
Catalytic site (residue number reindexed from 1) A73 G74 D319 Y345 E379 K440
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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