Structure of PDB 5tnd Chain D Binding Site BS02

Receptor Information
>5tnd Chain D (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
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH
Ligand information
Ligand ID3ZQ
InChIInChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
InChIKeyPFURGBBHAOXLIO-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC[C@@H]([C@H](C1)O)O
ACDLabs 12.01OC1CCCCC1O
CACTVS 3.385O[CH]1CCCC[CH]1O
CACTVS 3.385O[C@H]1CCCC[C@@H]1O
OpenEye OEToolkits 1.9.2C1CCC(C(C1)O)O
FormulaC6 H12 O2
Name(1S,2S)-cyclohexane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000003851104
PDB chain5tnd Chain D Residue 402 [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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PDB5tnd Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D129 H177 F178 Y239 H297
Binding residue
(residue number reindexed from 1)		D105 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
PDB RCSB:5tnd, PDBe:5tnd, PDBj:5tnd
PDBsum5tnd
PubMed28392259
UniProtA0A0H2ZD27

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