Structure of PDB 5tni Chain C Binding Site BS01

Receptor Information
>5tni Chain C (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
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRH
Ligand information
Ligand IDFEH
InChIInChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1
InChIKeyPWMWNFMRSKOCEY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CO)O
ACDLabs 12.01OC(c1ccccc1)CO
CACTVS 3.385OC[C@H](O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CO)O
CACTVS 3.385OC[CH](O)c1ccccc1
FormulaC8 H10 O2
Name(1R)-1-phenylethane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000000391853
PDB chain5tni Chain C 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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PDB5tni Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D129 H177 H207 Y239 H297
Binding residue
(residue number reindexed from 1)		D105 H153 H183 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
PDB RCSB:5tni, PDBe:5tni, PDBj:5tni
PDBsum5tni
PubMed28392259
UniProtA0A0H2ZD27

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