Structure of PDB 4jf4 Chain B Binding Site BS01

Receptor Information
>4jf4 Chain B (length=241) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQGHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFK
MLNALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQ
ELARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVS
QLAHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTG
WVEQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII
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 chain4jf4 Chain B 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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PDB4jf4 Structural Basis for Carbapenemase Activity of the OXA-23 beta-Lactamase from Acinetobacter baumannii.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		S79 F110 S126 V128 T217 G218 W219 R259
Binding residue
(residue number reindexed from 1)		S47 F78 S94 V96 T185 G186 W187 R227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S79 K82 S126 Y131 W165 W219
Catalytic site (residue number reindexed from 1) S47 K50 S94 Y99 W133 W187
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:4jf4, PDBe:4jf4, PDBj:4jf4
PDBsum4jf4
PubMed24012371
UniProtQ9L4P2

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