Structure of PDB 1pzo Chain A Binding Site BS01

Receptor Information
>1pzo 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
DERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSAL
PAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNR
QIAEIGASLIKHW
Ligand information
Ligand IDCBT
InChIInChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
InChIKeyUOUXILZUBDIWQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
CACTVS 3.341Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
ACDLabs 10.04Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
FormulaC15 H13 Cl2 N5
NameN,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
ChEMBLCHEMBL186174
DrugBankDB04037
ZINCZINC000006535578
PDB chain1pzo Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pzo Allosteric inhibition through core disruption.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L220 S235 G236 R244 G245 I246 N276 I279
Binding residue
(residue number reindexed from 1)		L195 S210 G211 R218 G219 I220 N249 I252
Annotation score1
Binding affinityMOAD: Ki=460uM
PDBbind-CN: -logKd/Ki=3.32,Ki=480uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1pzo, PDBe:1pzo, PDBj:1pzo
PDBsum1pzo
PubMed15037085
UniProtP62593|BLAT_ECOLX Beta-lactamase TEM (Gene Name=bla)

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