Structure of PDB 5tnn Chain C Binding Site BS01

Receptor Information

>5tnn Chain C (length=293) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSR

Ligand information

• Ligand ID: 7F2
• InChI: InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
• InChIKey: AEIJTFQOBWATKX-MRVPVSSYSA-N
• SMILES:
  CACTVS 3.385: CCCCCC[CH](O)CO
  CACTVS 3.385: CCCCCC[C@@H](O)CO
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.6: CCCCCCC(CO)O
  OpenEye OEToolkits 2.0.6: CCCCCC[C@H](CO)O
• Formula: C8 H18 O2
• Name: (2R)-octane-1,2-diol
• ZINC: ZINC000001696956
• PDB chain: 5tnn Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tnn Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): D129 H177 Y239 M272 H297
• Binding residue (residue number reindexed from 1): D105 H153 Y215 M248 H273
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F63 T66 D129 I130 H177 Y239 H269 H297
• Catalytic site (residue number reindexed from 1): F39 T42 D105 I106 H153 Y215 H245 H273

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:5tnn, PDBe:5tnn, PDBj:5tnn
• PDBsum: 5tnn
• PubMed: 28392259
• UniProt: A0A0H2ZD27