Structure of PDB 1jwv Chain A Binding Site BS01

Receptor Information
>1jwv Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVL
LCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSA
AITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPN
DERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSAL
PAGWFIADKSGAAERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNR
QIAEIGASLIKHW
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 chain1jwv Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1jwv Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S70 Y105 S130 N132 G236 A237 A238 E240
Binding residue
(residue number reindexed from 1)		S45 Y80 S105 N107 G211 A212 A213 E214
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
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:1jwv, PDBe:1jwv, PDBj:1jwv
PDBsum1jwv
PubMed12079336
UniProtP62593|BLAT_ECOLX Beta-lactamase TEM (Gene Name=bla)

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