Structure of PDB 7u8s Chain A Binding Site BS01

Receptor Information
>7u8s Chain A (length=260) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVL
ARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSD
NAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTS
SPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAV
GDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAA
ARLALEGLGV
Ligand information
Ligand IDLW0
InChIInChI=1S/C17H14FN5O/c18-11-5-3-4-10(8-11)17(24)19-15-9-14(16-20-22-23-21-16)12-6-1-2-7-13(12)15/h1-8,14-15H,9H2,(H,19,24)(H,20,21,22,23)/t14-,15+/m0/s1
InChIKeyAVOXPOBGAAXINB-LSDHHAIUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(c1)C(=O)N[C@@H]2C[C@H](c3[nH]nnn3)c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@H](C[C@H]2NC(=O)c3cccc(c3)F)c4[nH]nnn4
ACDLabs 12.01Fc1cccc(c1)C(=O)NC1CC(c2nnn[NH]2)c2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CC2NC(=O)c3cccc(c3)F)c4[nH]nnn4
CACTVS 3.385Fc1cccc(c1)C(=O)N[CH]2C[CH](c3[nH]nnn3)c4ccccc24
FormulaC17 H14 F N5 O
Name3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide
ChEMBL
DrugBank
ZINCZINC000621430161
PDB chain7u8s 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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PDB7u8s Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W105 S130 T235 T237
Binding residue
(residue number reindexed from 1)		W74 S99 T204 T206
Annotation score1
Enzymatic activity
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:7u8s, PDBe:7u8s, PDBj:7u8s
PDBsum7u8s
PubMed
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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