Structure of PDB 5hkb Chain A Binding Site BS01

Receptor Information
>5hkb Chain A (length=297) 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
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH
Ligand information
Ligand ID64L
InChIInChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyVPCSYAVXDAUHLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br
ACDLabs 12.01C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O
CACTVS 3.385CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
FormulaC18 H17 Br2 N O5
NameKB2115;
3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid
ChEMBLCHEMBL2035874
DrugBankDB05035
ZINCZINC000001494227
PDB chain5hkb 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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PDB5hkb Rational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R163 F164 P165 L174 V175 G270 G271 M272 F275
Binding residue
(residue number reindexed from 1)		R139 F140 P141 L150 V151 G246 G247 M248 F251
Annotation score1
Binding affinityMOAD: ic50=2.6uM
PDBbind-CN: -logKd/Ki=5.59,IC50=2.6uM
BindingDB: IC50=2700nM
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:5hkb, PDBe:5hkb, PDBj:5hkb
PDBsum5hkb
PubMed27120257
UniProtA0A0H2ZD27

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