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Structure of PDB 4ey2 Chain A Binding Site BS01

Receptor Information
>4ey2 Chain A (length=241) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLI
VRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGM
DALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGP
LKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY
AASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand ID0RM
InChIInChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKeyJTBCYLJHKDNILB-SGMGOOAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
CACTVS 3.370COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
CACTVS 3.370COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
FormulaC17 H22 N2 O7 S
Name(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
METHICILLIN, hydroxylated form
ChEMBL
DrugBank
ZINCZINC000095921041
PDB chain4ey2 Chain A 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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PDB4ey2 New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
Resolution1.17 Å
Binding residue
(original residue number in PDB)		M67 W93 H122 Q123 D124 H189 C208 K211 G219 N220 H250
Binding residue
(residue number reindexed from 1)		M38 W64 H93 Q94 D95 H160 C179 K182 G190 N191 H221
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) H91 H93 D95 H160 C179 K182 N191 H221
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:4ey2, PDBe:4ey2, PDBj:4ey2
PDBsum4ey2
PubMed22713171
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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