Structure of PDB 5hka Chain D Binding Site BS01

Receptor Information

>5hka Chain D (length=297) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMEAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH

Ligand information

• Ligand ID: 64N
• InChI: InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
• InChIKey: PKFMISFXTVJIPA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1
  ACDLabs 12.01: c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O
  OpenEye OEToolkits 2.0.4: CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl
• Formula: C22 H18 Cl2 N2 O4
• Name: 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
• ChEMBL: CHEMBL3824213
• ZINC: ZINC000584905296
• PDB chain: 5hka Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hka Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): D129 F164 L174 H177 H207 Y239 G270 G271 M272 F275 H297
• Binding residue (residue number reindexed from 1): D105 F140 L150 H153 H183 Y215 G246 G247 M248 F251 H273
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.35uM

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:5hka, PDBe:5hka, PDBj:5hka
• PDBsum: 5hka
• PubMed: 27120257
• UniProt: A0A0H2ZD27