Structure of PDB 6uvk Chain D Binding Site BS01

Receptor Information
>6uvk Chain D (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDQHY
InChIInChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)
InChIKeyMFDIQEKYAZCUMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O
CACTVS 3.385CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
ACDLabs 12.01c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
FormulaC21 H28 N6 O3
Name1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6uvk Chain D 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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PDB6uvk Identifying Oxacillinase-48 Carbapenemase Inhibitors Using DNA-Encoded Chemical Libraries.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I102 S118 V120 Q124 D159 T209 Y211 R250
Binding residue
(residue number reindexed from 1)		I79 S95 V97 Q101 D136 T186 Y188 R227
Annotation score1
Binding affinityMOAD: Ki=0.53uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S47 K50 S95 Y100 W134 Y188
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin 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
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6uvk, PDBe:6uvk, PDBj:6uvk
PDBsum6uvk
PubMed32182432
UniProtQ6XEC0

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