Structure of PDB 1ylz Chain B Binding Site BS01

Receptor Information
>1ylz Chain B (length=260) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAA
AVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQ
YSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPR
DTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTS
WTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLA
SAARIIAEGL
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 chain1ylz Chain B Residue 2002 [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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PDB1ylz Structure, Function, and Inhibition along the Reaction Coordinate of CTX-M beta-Lactamases.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		S70 N104 Y105 S130 N132 N170 G236 S237 G238 D240
Binding residue
(residue number reindexed from 1)		S42 N76 Y77 S102 N104 N142 G208 S209 G210 D211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S42 K45 S102 E138 K206 S209
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
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:1ylz, PDBe:1ylz, PDBj:1ylz
PDBsum1ylz
PubMed15826180
UniProtQ9L5C7

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