Structure of PDB 4ehb Chain A Binding Site BS01

Receptor Information

>4ehb Chain A (length=295) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHSIGIWNTYPMVVKNQADIARLVYMEAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGR

Ligand information

• Ligand ID: 0PZ
• InChI: InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m1/s1
• InChIKey: WHNBDXQTMPYBAT-ZCFIWIBFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCCC1CO1
  CACTVS 3.370
  OpenEye OEToolkits 1.7.6: CCCC[C@@H]1CO1
  ACDLabs 12.01: O1C(CCCC)C1
  CACTVS 3.370: CCCC[CH]1CO1
• Formula: C6 H12 O
• Name: (2R)-2-butyloxirane
• ZINC: ZINC000001766635
• PDB chain: 4ehb Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ehb Visualizing the Mechanism of Epoxide Hydrolysis by the Bacterial Virulence Enzyme Cif.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H177 F178 Y239
• Binding residue (residue number reindexed from 1): H153 F154 Y215
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F63 T66 S129 I130 H177 Y239 H269 H297
• Catalytic site (residue number reindexed from 1): F39 T42 S105 I106 H153 Y215 H245 H273

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:4ehb, PDBe:4ehb, PDBj:4ehb
• PDBsum: 4ehb
• PubMed: 26752215
• UniProt: A0A0H2ZD27