Structure of PDB 6d18 Chain A Binding Site BS01

Receptor Information
>6d18 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 IDGTV
InChIInChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
InChIKeyAPYPWKQCSUQQTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
ACDLabs 12.01Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2
OpenEye OEToolkits 2.0.6Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C
FormulaC12 H13 O5 P
Name[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
ChEMBLCHEMBL4545793
DrugBank
ZINCZINC000020760687
PDB chain6d18 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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PDB6d18 Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 T235 G236 T237
Binding residue
(residue number reindexed from 1)		S47 W82 S107 T212 G213 T214
Annotation score1
Binding affinityMOAD: Ki=1.4uM
PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
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:6d18, PDBe:6d18, PDBj:6d18
PDBsum6d18
PubMed31483651
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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