Structure of PDB 3whs Chain B Binding Site BS01

Receptor Information
>3whs Chain B (length=183) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTHFTVADRWGNVVSYTTTIEQLFGTGIMVPDYGVILNNELTDFDAIPGG
ANEVQPNKRPLSSMTPTILFKDDKPVLTVGSPGGATIISSVLQTILYHIE
YGMELKAAVEEPRIYTNSMSSYRYEDGVPKDVLSKLNGMGHKFGTSPVDI
GNVQSISIDHENGTFKGVADSSRNGAAIGINLK
Ligand information
Ligand IDAVN
InChIInChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
InChIKeyQAWIHIJWNYOLBE-OKKQSCSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(ON=C1Cl)C(C(=O)O)N
CACTVS 3.341N[C@@H]([C@@H]1CC(=NO1)Cl)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N
CACTVS 3.341N[CH]([CH]1CC(=NO1)Cl)C(O)=O
ACDLabs 10.04ClC1=NOC(C(C(=O)O)N)C1
FormulaC5 H7 Cl N2 O3
Name(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID;
ACIVICIN
ChEMBLCHEMBL1231101
DrugBank
ZINCZINC000003871381
PDB chain3whs Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3whs Structure of Bacillus subtilis gamma-glutamyltranspeptidase in complex with acivicin: diversity of the binding mode of a classical and electrophilic active-site-directed glutamate analogue.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T403 T421 E423 D445 S464 S465 G486 I489
Binding residue
(residue number reindexed from 1)		T1 T19 E21 D43 S62 S63 G84 I87
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.2: gamma-glutamyltransferase.
3.4.19.13: glutathione gamma-glutamate hydrolase.
Gene Ontology
Molecular Function
GO:0036374 glutathione hydrolase activity
Biological Process
GO:0006751 glutathione catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3whs, PDBe:3whs, PDBj:3whs
PDBsum3whs
PubMed24531494
UniProtP54422|GGT_BACSU Glutathione hydrolase proenzyme (Gene Name=ggt)

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