Structure of PDB 4zwu Chain B Binding Site BS01

Receptor Information
>4zwu Chain B (length=435) Species: 232 (Alteromonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKLAVLYAEHIATLQKRTREIIERENLDGVVFHSGQAKRQFLDDMYYPFK
VNPQFKAWLPVIDNPHCWIVANGTDKPKLIFYRPVDFWHEPNEYWADYFD
IELLVKPDQVEKLLPYDKARFAYIGEYLEVAQALGFELMNPEPVMNFYHY
HRAYKTQYELACMREANKIAVQGHKAARDAFFQGKSEFEIQQAYLLATQH
SENDTPFGNYVALNENCAILHYTHFDRVAPATHRSFLIDAGANFNGYAAD
ITRTYDFTGEGEFAELVATMKQHQIALCNQLAPGKLYGELHLDCHQRVAQ
TLSDFNIVNLSADEIVAKGITSTFFPHGLGHHIGLQLHDVGGFMADEQGA
HQEPPEGHPFLRCTRKIEANQVFTIEPGLYFIDSLLGDLAATDNNQHINW
DKVAELKPFGGIRIEDNIIVHEDSLENMTRELELD
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 chain4zwu Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zwu Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F212 D255 H343
Binding residue
(residue number reindexed from 1)		F207 D250 H338
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D45 H226 D244 D255 H332 H336 H343 E381 Y385 R418 E420
Catalytic site (residue number reindexed from 1) D44 H221 D239 D250 H327 H331 H338 E376 Y380 R413 E415
Enzyme Commision number 3.1.8.1: aryldialkylphosphatase.
3.4.13.9: Xaa-Pro dipeptidase.
3.8.2.2: diisopropyl-fluorophosphatase.
Gene Ontology
Molecular Function
GO:0016795 phosphoric triester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4zwu, PDBe:4zwu, PDBj:4zwu
PDBsum4zwu
PubMed26418828
UniProtQ44238|PEPQ_ALTSX Xaa-Pro dipeptidase (Gene Name=pepQ)

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