Structure of PDB 6s1s Chain A Binding Site BS01

Receptor Information

>6s1s Chain A (length=367) Species: 287 (Pseudomonas aeruginosa)

APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGR
RVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFD
GISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYS
NPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQ
GYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQA
LDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARL
PAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVK
IAYAILSGLEQQGKVPL

Ligand information

• Ligand ID: KRT
• InChI: InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
• InChIKey: QCHIEOGZUMAQKI-SNAWJCMRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: B(c1cccc(c1)/C=C/C(=O)O)(O)O
  CACTVS 3.385: OB(O)c1cccc(C=CC(O)=O)c1
  OpenEye OEToolkits 2.0.7: B(c1cccc(c1)C=CC(=O)O)(O)O
  CACTVS 3.385: OB(O)c1cccc(/C=C/C(O)=O)c1
• Formula: C9 H9 B O4
• Name: (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• ChEMBL: CHEMBL140747
• ZINC: ZINC000169747023
• PDB chain: 6s1s Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6s1s Phenylboronic Acids Probing Molecular Recognition against Class A and Class C beta-lactamases.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): S64 Q120 Y151 Y223 S319 T320
• Binding residue (residue number reindexed from 1): S62 Q118 Y149 Y221 S317 T318
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.84,Ki=1.45uM

Enzymatic activity

• Catalytic site (original residue number in PDB): S64 K67 Y151 E273 K316 S319
• Catalytic site (residue number reindexed from 1): S62 K65 Y149 E271 K314 S317
• 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

External links

• PDB: RCSB:6s1s, PDBe:6s1s, PDBj:6s1s
• PDBsum: 6s1s
• PubMed: 31574990
• UniProt: Q541D8