Structure of PDB 4eyl Chain B Binding Site BS01

Receptor Information
>4eyl Chain B (length=240) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRD
GGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDAL
HAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKV
FYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAAS
ARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLRLV
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 chain4eyl 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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PDB4eyl New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H122 D124 H189 C208 K211 S217 G219 N220 H250
Binding residue
(residue number reindexed from 1)		H90 D92 H157 C176 K179 S185 G187 N188 H218
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) H88 H90 D92 H157 C176 K179 N188 H218
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:4eyl, PDBe:4eyl, PDBj:4eyl
PDBsum4eyl
PubMed22713171
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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