Structure of PDB 5tnp Chain B Binding Site BS02

Receptor Information

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

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSR

Ligand information

• Ligand ID: FEH
• InChI: InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1
• InChIKey: PWMWNFMRSKOCEY-QMMMGPOBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(CO)O
  ACDLabs 12.01: OC(c1ccccc1)CO
  CACTVS 3.385: OC[C@H](O)c1ccccc1
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)[C@H](CO)O
  CACTVS 3.385: OC[CH](O)c1ccccc1
• Formula: C8 H10 O2
• Name: (1R)-1-phenylethane-1,2-diol
• ZINC: ZINC000000391853
• PDB chain: 5tnp Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tnp Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): D129 V175 H177 F178 Y239 M272 H297
• Binding residue (residue number reindexed from 1): D105 V151 H153 F154 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:5tnp, PDBe:5tnp, PDBj:5tnp
• PDBsum: 5tnp
• PubMed: 28392259
• UniProt: A0A0H2ZD27