Structure of PDB 4zwo Chain B Binding Site BS03

Receptor Information
>4zwo Chain B (length=434) Species: 232 (Alteromonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLAVLYAEHIATLQKRTREIIERENLDGVVFHSGQAKRQFLDDMYYPFKV
NPQFKAWLPVIDNPHCWIVANGTDKPKLIFYRPVDFWHKVNEYWADYFDI
ELLVKPDQVEKLLPYDKARFAYIGEYLEVAQALGFELMNPEPVMNFYHYH
RAYKTQYELACMREANKIAVQGHKAARDAFFQGKSEFEIQQAYLLATQHS
ENDTPFGNIVALNENCAILHYTHFDRVAPATHRSFLIDAGANFNGYAADI
TRTYDFTGEGEFAELVATMKQHQIALCNQLAPGKLYGELHLDCHQRVAQT
LSDFNIVNLSADEIVAKGITSTFFPHGLGHHIGLQVHDVGGFMADEQGAH
QEPPEGHPFLRCTRKIEANQVFTIEPGLYFIDSLLGDLAATDNNQHINWD
KVAELKPFGGIRIEDNIIVHEDSLENMTRELELD
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 chain4zwo Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zwo Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
Resolution2.141 Å
Binding residue
(original residue number in PDB)		F212 D244 D255 H343
Binding residue
(residue number reindexed from 1)		F206 D238 D249 H337
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) D43 H220 D238 D249 H326 H330 H337 E375 Y379 R412 E414
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:4zwo, PDBe:4zwo, PDBj:4zwo
PDBsum4zwo
PubMed26418828
UniProtQ44238|PEPQ_ALTSX Xaa-Pro dipeptidase (Gene Name=pepQ)

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