Structure of PDB 9bzq Chain A Binding Site BS01

Receptor Information
>9bzq Chain A (length=271) Species: 257310 (Bordetella bronchiseptica RB50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAAAQAQRQLALLEQRHGVRLGVQVHDRDSDRAFSHRADERFPMCSTFKL
LAAGAVLARADRGDDSLRRLIRYGAADIVAYSPVTGPRQAEGMTLEQLCE
AAVTRSDNTAGNLLLSTLGGPPGLTAYARGLGDRMTRLDRIETALNEARP
GDPRDTTTPAAMAGNLQRLLLGDALQSASRQRLADWLLASQTGDTRLRAG
LPAGWRIGDKTGAGGHGTNNDIGVIWPRDGAPVLISAYLTQSSASREAQN
AVLAEVGRIAAHAVAAWRLGS
Ligand information
Ligand IDNXL
InChIInChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1
InChIKeyWJDGWXPPFHLLNL-RITPCOANSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O
OpenEye OEToolkits 1.7.6C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 1.7.6C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
FormulaC7 H13 N3 O6 S
Name(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
avibactam, bound form;
NXL104, bound form
ChEMBL
DrugBank
ZINCZINC000098209247
PDB chain9bzq 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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PDB9bzq Structure of Class A Beta-lactamase from Bordetella bronchiseptica RB50 in a complex with Avibactam
Resolution1.47 Å
Binding residue
(original residue number in PDB)		S80 Y115 S140 N142 N180 R230 T245 G246 A247
Binding residue
(residue number reindexed from 1)		S46 Y81 S106 N108 N146 R196 T211 G212 A213
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links