Structure of PDB 6ol8 Chain A Binding Site BS03

Receptor Information
>6ol8 Chain A (length=240) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIV
RDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMD
ALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPL
KVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLDDADTEHYA
ASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDZZ7
InChIInChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1
InChIKeyKDAWOPKDXRJNHV-MPPDQPJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
OpenEye OEToolkits 1.6.1CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C
OpenEye OEToolkits 1.6.1CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
CACTVS 3.352CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O
FormulaC16 H21 N3 O5 S
Name(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
AMPICILLIN (open form)
ChEMBLCHEMBL1237008
DrugBank
ZINCZINC000034064298
PDB chain6ol8 Chain A Residue 308 [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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PDB6ol8 Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L65 M67 W93 H122 Q123 D124 H189 C208 K211 G219 N220 H250
Binding residue
(residue number reindexed from 1)		L35 M37 W63 H92 Q93 D94 H159 C178 K181 G189 N190 H220
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) H90 H92 D94 H159 C178 K181 N190 H220
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6ol8, PDBe:6ol8, PDBj:6ol8
PDBsum6ol8
PubMed32353499
UniProtA0A024FRL9

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