Structure of PDB 5fq9 Chain A Binding Site BS01

Receptor Information
>5fq9 Chain A (length=246) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPAST
FKIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVP
VFQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVE
FLESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPG
VAWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII
Ligand information
Ligand IDC6S
InChIInChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyZRHUJXRVIMMHFG-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
CACTVS 3.385OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc2C(O)=O
CACTVS 3.385OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)cccc2C(O)=O
OpenEye OEToolkits 1.7.6B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
FormulaC16 H20 B N O5
Name(3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
ChEMBLCHEMBL5283816
DrugBank
ZINCZINC000584905536
PDB chain5fq9 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fq9 Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S67 K70 S115 V117 T206 G207 F208 R250
Binding residue
(residue number reindexed from 1)		S49 K52 S97 V99 T188 G189 F190 R232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=0.33uM
Enzymatic activity
Catalytic site (original residue number in PDB) S67 K70 S115 F120 W154 F208
Catalytic site (residue number reindexed from 1) S49 K52 S97 F102 W136 F190
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5fq9, PDBe:5fq9, PDBj:5fq9
PDBsum5fq9
PubMed27499424
UniProtP14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)

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