Structure of PDB 5hka Chain B Binding Site BS01

Receptor Information
>5hka Chain B (length=293) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMEAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSR
Ligand information
Ligand ID64N
InChIInChI=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)
InChIKeyPKFMISFXTVJIPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1
ACDLabs 12.01c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl
FormulaC22 H18 Cl2 N2 O4
Name5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
ChEMBLCHEMBL3824213
DrugBank
ZINCZINC000584905296
PDB chain5hka Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hka Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D129 F164 L174 V175 H177 H207 Y239 G270 G271 M272 F275 H297
Binding residue
(residue number reindexed from 1)		D105 F140 L150 V151 H153 H183 Y215 G246 G247 M248 F251 H273
Annotation score1
Binding affinityMOAD: ic50=0.35uM
PDBbind-CN: -logKd/Ki=6.46,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
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5hka, PDBe:5hka, PDBj:5hka
PDBsum5hka
PubMed27120257
UniProtA0A0H2ZD27

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