Structure of PDB 6skq Chain A Binding Site BS01

Receptor Information
>6skq Chain A (length=245) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITENMSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFK
IPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSALPVF
QQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEFL
ESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVA
WWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGIIG
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 chain6skq 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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PDB6skq Structural insights into the enhanced carbapenemase efficiency of OXA-655 compared to OXA-10.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S67 W102 S115 L155 T206 G207 F208 R250
Binding residue
(residue number reindexed from 1)		S47 W82 S95 L135 T186 G187 F188 R230
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S67 K70 S115 F120 W154 F208
Catalytic site (residue number reindexed from 1) S47 K50 S95 F100 W134 F188
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:6skq, PDBe:6skq, PDBj:6skq
PDBsum6skq
PubMed32683794
UniProtA0A386YIZ1

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