Structure of PDB 8sds Chain A Binding Site BS01

Receptor Information
>8sds Chain A (length=360) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGR
RVTPETLFEIGSVSKTFTATLAGYALAQDKMRLDDRASQHWPALQGSRFD
GISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYS
NPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQ
GYGKDDRPLRVGPGPLDAEGHGVKTSAADLLRFVDANLHPERLDRPWAQA
LDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARL
PAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVK
IAYAILSGLE
Ligand information
Ligand IDCB4
InChIInChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChIKeyZECCQELUYUPTSB-UUASQNMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
OpenEye OEToolkits 1.5.0B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
ACDLabs 10.04O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C
FormulaC10 H15 B N4 O6 S
NamePINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
ChEMBLCHEMBL1231661
DrugBankDB04035
ZINCZINC000169748484
PDB chain8sds Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sds Natural Protein Engineering in the omega-Loop: The Role of Y221 in Ceftazidime and Ceftolozane Resistance in Pseudomonas-derived Cephalosporinase (PDC)
Resolution1.63 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y151 N153 S319 N321
Binding residue
(residue number reindexed from 1)		S62 Q118 Y149 N151 S317 N319
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8sds, PDBe:8sds, PDBj:8sds
PDBsum8sds
PubMed37850746
UniProtP24735|AMPC_PSEAE Beta-lactamase (Gene Name=ampC)

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