Structure of PDB 1my8 Chain B Binding Site BS01
Receptor Information
>1my8 Chain B (length=358) Species:
562
(Escherichia coli) [
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APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID
SM3
InChI
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKey
LGJCDEZMANATFA-ZDUSSCGKSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O
ACDLabs 10.04
O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
CACTVS 3.341
OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2
OpenEye OEToolkits 1.5.0
B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O
CACTVS 3.341
OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2
Formula
C13 H14 B N O3 S
Name
(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
ChEMBL
CHEMBL404155
DrugBank
DB08552
ZINC
ZINC000169748509
PDB chain
1my8 Chain B Residue 964 [
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Receptor-Ligand Complex Structure
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PDB
1my8
Nanomolar inhibitors of AmpC beta-lactamase.
Resolution
1.72 Å
Binding residue
(original residue number in PDB)
S64 L119 Q120 Y150 Y221 G317 A318 T319
Binding residue
(residue number reindexed from 1)
S61 L116 Q117 Y147 Y218 G314 A315 T316
Annotation score
1
Binding affinity
MOAD
: Ki=0.035uM
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
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1my8
,
PDBe:1my8
,
PDBj:1my8
PDBsum
1my8
PubMed
12526668
UniProt
P00811
|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)
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