Structure of PDB 6d19 Chain A Binding Site BS01

Receptor Information
>6d19 Chain A (length=269) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKG
FLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSA
AAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIP
GDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAA
VPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHS
EAVIAAAARLALEGLGVNG
Ligand information
Ligand IDYKG
InChIInChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
InChIKeyAVDUOTYJUPESMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O
ACDLabs 12.01Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
CACTVS 3.385Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
FormulaC11 H10 Br O5 P
Name[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
ChEMBLCHEMBL4519591
DrugBank
ZINCZINC000621485606
PDB chain6d19 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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PDB6d19 Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 T235 G236 T237
Binding residue
(residue number reindexed from 1)		S46 W81 S106 T211 G212 T213
Annotation score1
Binding affinityMOAD: Ki=0.246uM
PDBbind-CN: -logKd/Ki=6.61,Ki=0.246uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S46 K49 S106 E142 K210 T213
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:6d19, PDBe:6d19, PDBj:6d19
PDBsum6d19
PubMed31483651
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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