Structure of PDB 6rtn Chain A Binding Site BS01

Receptor Information
>6rtn Chain A (length=245) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTF
KIPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPV
FQQIAREVGEVRMQKYLKKFSYGNQNISGGIDKFWLEGQLRISAVNQVEF
LESLYLNKLSASKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGV
AWWVGWVEKETEVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII
Ligand information
Ligand IDKJK
InChIInChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
InChIKeyPFZUWUXKQPRWAL-NOLJZWGESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
CACTVS 3.385NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
OpenEye OEToolkits 2.0.7B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
CACTVS 3.385NCCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O
FormulaC19 H28 B N3 O5
Name(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
ChEMBLCHEMBL4463697
DrugBankDB16338
ZINC
PDB chain6rtn Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6rtn Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		S67 K70 S115 V117 T206 G207 F208 R250
Binding residue
(residue number reindexed from 1)		S48 K51 S96 V98 T187 G188 F189 R231
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.63,IC50=0.234uM
Enzymatic activity
Catalytic site (original residue number in PDB) S67 K70 S115 F120 W154 F208
Catalytic site (residue number reindexed from 1) S48 K51 S96 F101 W135 F189
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6rtn, PDBe:6rtn, PDBj:6rtn
PDBsum6rtn
PubMed31454231
UniProtP14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)

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