Structure of PDB 4dno Chain C Binding Site BS01

Receptor Information

>4dno Chain C (length=297) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH

Ligand information

• Ligand ID: 7FB
• InChI: InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1
• InChIKey: FHKSXSQHXQEMOK-ZCFIWIBFSA-N
• SMILES:
  ACDLabs 12.01: OCC(CCCC)O
  OpenEye OEToolkits 2.0.6: CCCCC(CO)O
  CACTVS 3.385: CCCC[C@@H](O)CO
  CACTVS 3.385: CCCC[CH](O)CO
  OpenEye OEToolkits 2.0.6: CCCC[C@H](CO)O
• Formula: C6 H14 O2
• Name: (2R)-hexane-1,2-diol
• ZINC: ZINC000003861506
• PDB chain: 4dno Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dno Visualizing the Mechanism of Epoxide Hydrolysis by the Bacterial Virulence Enzyme Cif.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): D129 H177 Y239 H297
• Binding residue (residue number reindexed from 1): D105 H153 Y215 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:4dno, PDBe:4dno, PDBj:4dno
• PDBsum: 4dno
• PubMed: 26752215
• UniProt: A0A0H2ZD27