Structure of PDB 6gxt Chain A Binding Site BS01

Receptor Information
>6gxt Chain A (length=298) Species: 258594 (Rhodopseudomonas palustris CGA009) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPK
LAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVH
FALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKI
YHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYR
IAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGI
AQSAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSAA
Ligand information
Ligand IDFAH
InChIInChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKeyQEWYKACRFQMRMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CF
OpenEye OEToolkits 1.7.0C(C(=O)O)F
ACDLabs 12.01FCC(=O)O
FormulaC2 H3 F O2
Namefluoroacetic acid
ChEMBLCHEMBL509273
DrugBank
ZINCZINC000004658594
PDB chain6gxt 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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PDB6gxt The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D110 R111 R114 Y141
Binding residue
(residue number reindexed from 1)		D107 R108 R111 Y138
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) F40 D110 R111 H155 Y219 G252 H280
Catalytic site (residue number reindexed from 1) F37 D107 R108 H152 Y216 G249 H277
Enzyme Commision number 3.8.1.3: haloacetate dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018785 haloacetate dehalogenase activity

View graph for
Molecular Function
External links
PDB RCSB:6gxt, PDBe:6gxt, PDBj:6gxt
PDBsum6gxt
PubMed30377366
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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