Structure of PDB 4u4l Chain A Binding Site BS03

Receptor Information
>4u4l Chain A (length=229) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METGDQRFGDLVFRQLAPNVWQHTSYLDMGAVASNGLIVRDGGRVLVVDT
AWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYA
NALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTS
DNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFP
KASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand ID3C7
InChIInChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyZTWVMVSSSBGFHH-JKUQZMGJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1C(N2C(S1)CSC2CS)C(=O)O
OpenEye OEToolkits 1.9.2C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
ACDLabs 12.01O=C(O)C1N2C(SCC2SC1)CS
CACTVS 3.385OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
FormulaC7 H11 N O2 S3
Name(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ChEMBLCHEMBL4639950
DrugBank
ZINCZINC000098208425
PDB chain4u4l Chain A Residue 303 [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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PDB4u4l Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W93 H122 D124 H189 H250
Binding residue
(residue number reindexed from 1)		W52 H81 D83 H148 H209
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) H79 H81 D83 H148 C167 K170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:4u4l, PDBe:4u4l, PDBj:4u4l
PDBsum4u4l
PubMed
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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