Structure of PDB 4rbs Chain A Binding Site BS03

Receptor Information
>4rbs Chain A (length=231) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVV
DTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIAT
YANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGH
TSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAA
FPKASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand ID0RV
InChIInChI=1S/C17H25N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyAGLQJULLKPLWOW-YBXAARCKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH]2CN[CH](C2)C(=O)N(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
ACDLabs 12.01O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O
CACTVS 3.370C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
FormulaC17 H25 N3 O6 S
Name(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid;
Meropenem, hydroxylated form
ChEMBL
DrugBank
ZINCZINC000095921049
PDB chain4rbs Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rbs Crystal Structure of New Delhi Metallo-beta-Lactamase-1 in the Complex with Hydrolyzed Meropenem
Resolution2.405 Å
Binding residue
(original residue number in PDB)		H122 D124 H189 N220 H250
Binding residue
(residue number reindexed from 1)		H83 D85 H150 N181 H211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1) H81 H83 D85 H150 C169 K172 N181 H211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rbs, PDBe:4rbs, PDBj:4rbs
PDBsum4rbs
PubMed
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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