Structure of PDB 6qi2 Chain A Binding Site BS01

Receptor Information
>6qi2 Chain A (length=297) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPK
LAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVH
FALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKI
YHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYR
IAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGI
AQSAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSA
Ligand information
Ligand IDGOA
InChIInChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
InChIKeyAEMRFAOFKBGASW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CO
OpenEye OEToolkits 1.7.0C(C(=O)O)O
CACTVS 3.370OCC(O)=O
FormulaC2 H4 O3
NameGLYCOLIC ACID;
HYDROXYACETIC ACID;
HYDROXYETHANOIC ACID
ChEMBLCHEMBL252557
DrugBankDB03085
ZINCZINC000004658557
PDB chain6qi2 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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PDB6qi2 Time-resolved crystallography reveals allosteric communication aligned with molecular breathing.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		D110 R111 R114 H155 W156
Binding residue
(residue number reindexed from 1)		D107 R108 R111 H152 W153
Annotation score5
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:6qi2, PDBe:6qi2, PDBj:6qi2
PDBsum6qi2
PubMed31515393
UniProtQ6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)

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