Structure of PDB 6mey Chain A Binding Site BS02

Receptor Information
>6mey Chain A (length=263) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAA
VLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQY
SDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARD
TSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADW
AVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHEAVIAA
AARLALEGLGVNG
Ligand information
Ligand IDO5E
InChIInChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1
InChIKeyPLRZYAQVTMJESZ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1[nH]nnn1)[CH](Nc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3
ACDLabs 12.01C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(=O)Nc2[nH]nnn2)Nc3ccccc3
CACTVS 3.385O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3ccccc3
FormulaC15 H14 N6 O
Name(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000621478358
PDB chain6mey Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mey Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		S84 Q85 Q87 A88 G89 L90 L91 A200
Binding residue
(residue number reindexed from 1)		S55 Q56 Q58 A59 G60 L61 L62 A171
Annotation score1
Binding affinityMOAD: Ki=479uM
PDBbind-CN: -logKd/Ki=3.32,Ki=479uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S41 K44 S101 E137 K205 T208
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mey, PDBe:6mey, PDBj:6mey
PDBsum6mey
PubMed30942078
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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