Structure of PDB 6gxd Chain A Binding Site BS01

Receptor Information

>6gxd Chain A (length=298) Species: 1076 (Rhodopseudomonas palustris)

DLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAP
KLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHV
HFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALK
IYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHY
RIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASG
IAQSAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSA

Ligand information

• Ligand ID: FAH
• InChI: InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
• InChIKey: QEWYKACRFQMRMB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: OC(=O)CF
  OpenEye OEToolkits 1.7.0: C(C(=O)O)F
  ACDLabs 12.01: FCC(=O)O
• Formula: C2 H3 F O2
• Name: fluoroacetic acid
• ChEMBL: CHEMBL509273
• ZINC: ZINC000004658594
• PDB chain: 6gxd Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gxd The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D110 R111 R114 W156
• Binding residue (residue number reindexed from 1): D108 R109 R112 W154
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): F40 D110 R111 H155 Y219 G252 H280
• Catalytic site (residue number reindexed from 1): F38 D108 R109 H153 Y217 G250 H278
• 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

External links

• PDB: RCSB:6gxd, PDBe:6gxd, PDBj:6gxd
• PDBsum: 6gxd
• PubMed: 30377366
• UniProt: Q6NAM1|DEHA_RHOPA Fluoroacetate dehalogenase (Gene Name=RPA1163)