Structure of PDB 4yx9 Chain B Binding Site BS01

Receptor Information

>4yx9 Chain B (length=293) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMEAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSR

Ligand information

• Ligand ID: 4HY
• InChI: InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
• InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
  CACTVS 3.341: OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
• Formula: C14 H9 I3 O4
• Name: [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
• ChEMBL: CHEMBL41632
• DrugBank: DB03604
• ZINC: ZINC000004217580
• PDB chain: 4yx9 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yx9 Inhibiting an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa Protects CFTR.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): F164 L174 V175 H207 G270 M272 F275
• Binding residue (residue number reindexed from 1): F140 L150 V151 H183 G246 M248 F251
• Annotation score: 1
• Binding affinity: MOAD: Ki=4.5uM
  PDBbind-CN: -logKd/Ki=5.35,Ki=4.5uM

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:4yx9, PDBe:4yx9, PDBj:4yx9
• PDBsum: 4yx9
• PubMed: 26136396
• UniProt: A0A0M3KL26