Structure of PDB 8r5t Chain A Binding Site BS01

Receptor Information
>8r5t Chain A (length=228) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METGDQRFGDLVFRQLAPNVWQHTSYLDMFGAVASNGLIVRDGGRVLVVD
TAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATY
ANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHT
SDNITVGIDGTDIAFGGCLIKDSKAKSLLGDADTEHYAASARAFGAAFPK
ASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDY4E
InChIInChI=1S/C10H12N2S2/c13-5-10-12-8-4-2-1-3-7(8)11-9(12)6-14-10/h1-4,9-11,13H,5-6H2/t9-,10-/m1/s1
InChIKeyPBXWHODMWKJRIF-NXEZZACHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC3N2C(SC3)CS
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N[C@@H]3N2[C@H](SC3)CS
CACTVS 3.385SC[CH]1SC[CH]2Nc3ccccc3N12
CACTVS 3.385SC[C@H]1SC[C@@H]2Nc3ccccc3N12
FormulaC10 H12 N2 S2
Name[(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
ChEMBL
DrugBank
ZINC
PDB chain8r5t Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r5t Rational Design of Benzobisheterocycle Metallo-beta-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		M67 V73 H122 D124 H189 H250
Binding residue
(residue number reindexed from 1)		M29 V33 H82 D84 H149 H208
Annotation score1
Enzymatic activity
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:8r5t, PDBe:8r5t, PDBj:8r5t
PDBsum8r5t
PubMed38373290
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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