Structure of PDB 9b9n Chain B Binding Site BS01

Receptor Information

>9b9n Chain B (length=325) Species: 287 (Pseudomonas aeruginosa)

TRNFSLPQLQNLPIEEARIVADALAVHATSRQIDSAASKLAALAEAGLKG
DRQAYAAYQQLLYVLSLSDDVATAQTRRWLARAIYRVEERFMPAADLSRA
LSEEDFQKRLEQEIAAQSRERHPMSQYVFSGSASRAQLQVFLRHQWFRTF
RLYRDAADLLVNLTDVDEAAALARYLYGELGEEDEKGSHPRLLAKLLEAI
GLEADFQAVSTMPEEIAYLNNRARAFRHAEVGWGLAVFYITELVVPGNHE
KLYRALLQAGLSEDQAEYYKVHISLVPPRAKREWQLIARRIPDVQFQNAF
LTSLSQHFRVERAYYDAIWEEMQSV

Ligand information

• Ligand ID: A1AL2
• InChI: InChI=1S/C6H9NO5S/c8-5(9)3-4(6(10)11)13-2-1-7-12/h1,4,12H,2-3H2,(H,8,9)(H,10,11)/b7-1-/t4-/m1/s1
• InChIKey: QOSDLCYIAHKDCK-AMNQULHDSA-N
• SMILES:
  CACTVS 3.385: ON=CCS[CH](CC(O)=O)C(O)=O
  ACDLabs 12.01: OC(=O)CC(SC/C=N\O)C(=O)O
  OpenEye OEToolkits 2.0.7: C(C=NO)SC(CC(=O)O)C(=O)O
  CACTVS 3.385: O\N=C/CS[C@H](CC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(/C=N\O)S[C@H](CC(=O)O)C(=O)O
• Formula: C6 H9 N O5 S
• Name: (2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid
• PDB chain: 9b9n Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9b9n Structural Basis for Methine Excision by a Heme Oxygenase-like Enzyme
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): R121 Q147 R150 L154 E181 H191 Y220 H251 Y270 H274
• Binding residue (residue number reindexed from 1): R119 Q145 R148 L152 E179 H189 Y218 H249 Y268 H272
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:9b9n, PDBe:9b9n, PDBj:9b9n
• PDBsum: 9b9n
• PubMed: 39220707
• UniProt: A0A0C7AN42