Structure of PDB 5hk9 Chain A Binding Site BS01

Receptor Information
>5hk9 Chain A (length=296) 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
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRH
Ligand information
Ligand ID64O
InChIInChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)
InChIKeyULXKYEOCXYPCJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3
CACTVS 3.385CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1
OpenEye OEToolkits 2.0.4CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl
FormulaC22 H19 Cl2 N3 O4
NameN-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
ChEMBLCHEMBL3824249
DrugBank
ZINCZINC000584905316
PDB chain5hk9 Chain A 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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PDB5hk9 Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D129 F164 P165 L174 V175 H177 Y239 G270 G271 M272
Binding residue
(residue number reindexed from 1)		D105 F140 P141 L150 V151 H153 Y215 G246 G247 M248
Annotation score1
Binding affinityMOAD: ic50=0.29uM
PDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
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:5hk9, PDBe:5hk9, PDBj:5hk9
PDBsum5hk9
PubMed27120257
UniProtA0A0H2ZD27

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