Structure of PDB 6d17 Chain A Binding Site BS01

Receptor Information
>6d17 Chain A (length=270) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFK
GFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELS
AAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAI
PGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRA
AVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKH
SEAVIAAAARLALEGLGVNG
Ligand information
Ligand IDVKE
InChIInChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
InChIKeyRMWCNOJRLBGOBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O
ACDLabs 12.01C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
CACTVS 3.385O[P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12
FormulaC11 H9 O7 P
Name[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
ChEMBLCHEMBL4539856
DrugBank
ZINCZINC000032123984
PDB chain6d17 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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PDB6d17 Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 N132 T235 G236 T237
Binding residue
(residue number reindexed from 1)		S47 W82 S107 N109 T212 G213 T214
Annotation score1
Binding affinityMOAD: Ki=15.3uM
PDBbind-CN: -logKd/Ki=4.82,Ki=15.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S47 K50 S107 E143 K211 T214
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:6d17, PDBe:6d17, PDBj:6d17
PDBsum6d17
PubMed31483651
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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