Structure of PDB 7khy Chain A Binding Site BS01

Receptor Information
>7khy Chain A (length=237) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFAI
PNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQ
EFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLR
KLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYDTKIGWWVGWVEL
DDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDMER
InChIInChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-/m1/s1
InChIKeyDYQHXZPAIVAJRU-HTXLXMOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
ACDLabs 12.01O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(N2)C(C=O)C(O)C)C
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O
FormulaC17 H27 N3 O5 S
Name(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid;
Meropenem, bound form
ChEMBL
DrugBank
ZINCZINC000103547705
PDB chain7khy 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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PDB7khy Mechanistic Basis of OXA-48-like beta-Lactamases' Hydrolysis of Carbapenems.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		S70 W105 S118 V120 T209 G210 Y211 L243 R246
Binding residue
(residue number reindexed from 1)		S46 W81 S94 V96 T185 G186 Y187 L219 R222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 A73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S46 A49 S94 Y99 W133 Y187
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:0046677 response to antibiotic
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7khy, PDBe:7khy, PDBj:7khy
PDBsum7khy
PubMed33492952
UniProtF6KZJ2

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