Structure of PDB 4a5r Chain A Binding Site BS01

Receptor Information
>4a5r Chain A (length=257) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDDFAKLEEQFDAKLGIFALDTGTNRTVTYRPDERFAFASTIKALTVGVL
LQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDN
TAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTST
ARALATSLQAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPEGWEVA
DKTGAGSYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATK
VVVKALN
Ligand information
Ligand IDTBE
InChIInChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2-/t8-,10-/m0/s1
InChIKeyANZZKUOZZHRUQC-AARLMMRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C](Cn1ccnn1)([CH](NC=CC=O)C(O)=O)[SH](=O)=O
OpenEye OEToolkits 1.5.0CC(Cn1ccnn1)(C(C(=O)O)NC=CC=O)S(=O)=O
OpenEye OEToolkits 1.5.0C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C/C=O)S(=O)=O
CACTVS 3.341C[C@](Cn1ccnn1)([C@@H](N\C=C/C=O)C(O)=O)[SH](=O)=O
ACDLabs 10.04O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)N/C=C\C=O
FormulaC10 H14 N4 O5 S
NameTAZOBACTAM INTERMEDIATE
ChEMBL
DrugBank
ZINCZINC000103557701
PDB chain4a5r Chain A Residue 1292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a5r Crystal Structure of Class a Beta-Lactamase from Bacillus Licheniformis Inhibited by Tazobactam
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S70 N104 N170 G236 A237 G238
Binding residue
(residue number reindexed from 1)		S40 N72 N138 G204 A205 G206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S40 K43 S98 E134 K202 A205
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4a5r, PDBe:4a5r, PDBj:4a5r
PDBsum4a5r
PubMed
UniProtP94458

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