Structure of PDB 1onh Chain A Binding Site BS01

Receptor Information
>1onh Chain A (length=363) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAAN
KPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQW
QGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYA
NASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAW
GYRDGKAVRAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASL
KQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPV
AEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPA
RVEAAYHILEALQ
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 chain1onh Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1onh Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Resolution1.38 Å
Binding residue
(original residue number in PDB)		S64 L119 Q120 N152 G320 S321 T322 G323
Binding residue
(residue number reindexed from 1)		S63 L118 Q119 N151 G319 S320 T321 G322
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 V121 Y150 G156 E275 K318 S321
Catalytic site (residue number reindexed from 1) S63 K66 Y111 V120 Y149 G155 E274 K317 S320
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:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1onh, PDBe:1onh, PDBj:1onh
PDBsum1onh
PubMed14609325
UniProtQ59401

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