Structure of PDB 8faj Chain A Binding Site BS01

Receptor Information
>8faj Chain A (length=244) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPAST
FKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVP
VYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQIS
FLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGW
WVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDY33
InChIInChI=1S/C17H27N3O6S/c1-8(21)12(15(23)24)17(2)6-11(13(19-17)16(25)26)27-9-5-10(18-7-9)14(22)20(3)4/h8-10,12,18-19,21H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,12+,17-/m1/s1
InChIKeyVXMSHTHJORSDKD-YTOYJYLESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2)C(=O)N(C)C)C)O
CACTVS 3.385C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C
ACDLabs 12.01CC1(CC(SC2CC(NC2)C(=O)N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C)C)O
CACTVS 3.385C[CH](O)[CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]2CN[CH](C2)C(=O)N(C)C
FormulaC17 H27 N3 O6 S
Name(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8faj Chain A Residue 301 [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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PDB8faj The C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Exhibits Potent Activity against Klebsiella spp. Isolates Producing OXA-48-Type Carbapenemases.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S70 S118 T209 G210 Y211 L247 R250
Binding residue
(residue number reindexed from 1)		S49 S97 T188 G189 Y190 L226 R229
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
Biological Process
GO:0017001 antibiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8faj, PDBe:8faj, PDBj:8faj
PDBsum8faj
PubMed37130087
UniProtQ6XEC0

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