Structure of PDB 6m5p Chain A Binding Site BS01

Receptor Information
>6m5p Chain A (length=359) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHANIDESKIKDTVDDLIQPLMQKNNIPGMSVAVTVNGKNYIYNYGLAA
KQPQQPVTENTLFEVGSLSKTFAATLASYAQVSGKLSLDQSVSHYVPELR
GSSFDHVSVLNVGTHTSGLQLFMPEDIKNTTQLMAYLKAWKPADAAGTHR
VFSNIGTGLLGMIAAKSLGVSYEDAIEKTLLPQLGMHHSYLKVPADQMEN
YAWGYNKKDEPVHVNMEILGNEAYGIKTTSSDLLRYVQANMGQLKLANAK
MQQALTATHTGYFKSGEITQDLMWEQLPYPVSLPNLLTGNSVATPIVPPL
PPQENVWINKTGSTNGFGAYIAFVPAKKMGIVMLANKNYSIDQRVTVAYK
ILSSLEGNK
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 chain6m5p Chain A 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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PDB6m5p Novel inhibition mechanism of carbapenems on the ACC-1 class C beta-lactamase.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		S64 K67 L118 F149 N151 E273 N288 N313 K314 T315 G316 S317
Binding residue
(residue number reindexed from 1)		S67 K70 L121 F152 N154 E275 N290 N309 K310 T311 G312 S313
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 F149 E273 K314 S317
Catalytic site (residue number reindexed from 1) S67 K70 F152 E275 K310 S313
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6m5p, PDBe:6m5p, PDBj:6m5p
PDBsum6m5p
PubMed32888908
UniProtQ9XB24

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