Structure of PDB 1kds Chain B Binding Site BS01
Receptor Information
>1kds Chain B (length=358) Species:
562
(Escherichia coli) [
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APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID
NPB
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
[O-][N+](=O)c1cc(B(O)O)ccc1
CACTVS 3.341
OB(O)c1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0
B(c1cccc(c1)[N+](=O)[O-])(O)O
Formula
C6 H6 B N O4
Name
3-NITROPHENYLBORONIC ACID
ChEMBL
CHEMBL20945
DrugBank
DB02797
ZINC
ZINC000169743203
PDB chain
1kds Chain B Residue 364 [
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Receptor-Ligand Complex Structure
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PDB
1kds
Structure-based approach for binding site identification on AmpC beta-lactamase.
Resolution
2.15 Å
Binding residue
(original residue number in PDB)
S64 Y150 N152 Y221 A318
Binding residue
(residue number reindexed from 1)
S61 Y147 N149 Y218 A315
Annotation score
1
Binding affinity
BindingDB: Ki=1700nM,IC50=5000nM
Enzymatic activity
Catalytic site (original residue number in PDB)
S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1)
S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
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:0046677
response to antibiotic
Cellular Component
GO:0030288
outer membrane-bounded periplasmic space
GO:0042597
periplasmic space
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1kds
,
PDBe:1kds
,
PDBj:1kds
PDBsum
1kds
PubMed
12109906
UniProt
P00811
|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)
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