Structure of PDB 7o5q Chain CCC Binding Site BS01

Receptor Information
>7o5q Chain CCC (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand ID0WO
InChIInChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
InChIKeyJCHZLBSPYSDECZ-OFQRWUPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(O)=O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
FormulaC19 H21 N3 O6 S
Name(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid;
Oxacillin, hydroxylated form
ChEMBL
DrugBank
ZINC
PDB chain7o5q Chain CCC Residue 401 [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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PDB7o5q Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Oxacillin
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I102 K116 Y117 S118 T209
Binding residue
(residue number reindexed from 1)		I79 K93 Y94 S95 T186
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7o5q, PDBe:7o5q, PDBj:7o5q
PDBsum7o5q
PubMed
UniProtQ6XEC0

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