Structure of PDB 1ong Chain A Binding Site BS03

Receptor Information
>1ong Chain A (length=265) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR
Ligand information
Ligand IDWY4
InChIInChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1
InChIKeyCTKODGPKPNVQNS-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
CACTVS 3.341OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2
ACDLabs 10.04O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O)O)C=O
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O
FormulaC13 H13 N3 O4 S
Name7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000024768593
PDB chain1ong Chain A Residue 400 [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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PDB1ong Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Resolution1.1 Å
Binding residue
(original residue number in PDB)		S70 Y105 S130 N132 N170 G236 A237
Binding residue
(residue number reindexed from 1)		S45 Y80 S105 N107 N145 G211 A212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
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: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:1ong, PDBe:1ong, PDBj:1ong
PDBsum1ong
PubMed14609325
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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