Structure of PDB 6afp Chain A Binding Site BS01

Receptor Information
>6afp Chain A (length=268) Species: 57975 (Burkholderia thailandensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMRNVAAEQQLRELESTFDGRLGFVALDTATGARIAHRADERFPFCST
FKTMLSAAVLARSAGDAALLQRRIPYAKRDLVRYSPITEKHVGAGMTVAE
LCAATLQYSDNTAADLLIALLGGPQAVTAYARSIGDATFRLDRRETELNT
AIPGDERDTTTPAAMAASVRRLLVGDALGTAQRAQLNAWMLGNKTGDARI
RAGVPAGWRVADKTGTGDYGTGNDIGVAYPPDRAPIVFVVYTTMRSRNAQ
ARDDVIASAARIAARAFV
Ligand information
Ligand IDCB4
InChIInChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChIKeyZECCQELUYUPTSB-UUASQNMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
OpenEye OEToolkits 1.5.0B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
ACDLabs 10.04O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C
FormulaC10 H15 B N4 O6 S
NamePINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
ChEMBLCHEMBL1231661
DrugBankDB04035
ZINCZINC000169748484
PDB chain6afp Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6afp Non-catalytic-Region Mutations Conferring Transition of Class A beta-Lactamases Into ESBLs.
Resolution1.398 Å
Binding residue
(original residue number in PDB)		C69 S70 K73 Y105 N132 E166 N170 T237 G238 D240
Binding residue
(residue number reindexed from 1)		C48 S49 K52 Y84 N111 E145 N149 T216 G217 D218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S49 K52 S109 E145 K213 T216
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase 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:6afp, PDBe:6afp, PDBj:6afp
PDBsum6afp
PubMed
UniProtQ2T5A3

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