Structure of PDB 5mgi Chain A Binding Site BS01

Receptor Information
>5mgi Chain A (length=264) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFL
AAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAA
VQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGD
ARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVP
ADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEA
VIAAAARLALEGLG
Ligand information
Ligand ID6YV
InChIInChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
InChIKeyOPFDGNUJQALQFL-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5B(c1ccccc1C=CC(=O)O)(O)O
OpenEye OEToolkits 2.0.5B(c1ccccc1/C=C/C(=O)O)(O)O
CACTVS 3.385OB(O)c1ccccc1C=CC(O)=O
CACTVS 3.385OB(O)c1ccccc1\C=C\C(O)=O
FormulaC9 H9 B O4
Name(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000169747029
PDB chain5mgi Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mgi Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C69 S70 W105 S130 N132 E166 N170 T235 G236 T237
Binding residue
(residue number reindexed from 1)		C43 S44 W79 S104 N106 E140 N144 T209 G210 T211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.95,Ki=1.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S44 K47 S104 E140 K208 T211
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5mgi, PDBe:5mgi, PDBj:5mgi
PDBsum5mgi
PubMed29356380
UniProtQ848S6|BLKPC_KLEOX Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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