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Structure of PDB 4eus Chain D Binding Site BS01

Receptor Information
>4eus Chain D (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 ID0RE
InChIInChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1
InChIKeyFHKSXSQHXQEMOK-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(CO)O
OpenEye OEToolkits 1.7.6CCCC[C@@H](CO)O
CACTVS 3.370CCCC[CH](O)CO
CACTVS 3.370CCCC[C@H](O)CO
ACDLabs 12.01OCC(O)CCCC
FormulaC6 H14 O2
Name(2S)-hexane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000002539390
PDB chain4eus Chain D 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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PDB4eus Visualizing the Mechanism of Epoxide Hydrolysis by the Bacterial Virulence Enzyme Cif.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D129 W133 H177 F178 Y239 H297
Binding residue
(residue number reindexed from 1)		D105 W109 H153 F154 Y215 H273
Annotation score1
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

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