Structure of PDB 4zwp Chain A Binding Site BS01

Receptor Information
>4zwp Chain A (length=422) Species: 232 (Alteromonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLAVLYAEHIATLQKRTREIIERENLDGVVFHSGQAKRQFLDDMYYPFKV
NPQFKAWLPVIDNPHCWIVANGTDKPKLIFYRPVDFWNEYWADYFDIELL
VKPDQVEKLLPYDKARFAYIGEYLEVAQALGFELMNPEPVMNFYHYHRAY
KTQYELACMREANKIAVQGHKAARDAFFQGKSEFEIQQAYLLATQHSEND
TPFGNIVALNENCAILHYTHFDRVAPATHRSFLIDAGANFNGYAADITRT
YDFTGEGEFAELVATMKQHQIALCNQLAPGKLYGELHLDCHQRVAQTLSD
FNIVNLSADEIVAKGITSTFFPHGLGHHIGLQVHDVGGFMADEQGAFLRC
TRKIEANQVFTIEPGLYFIDSLLGDLAATDNNQHINWDKVAELKPFGGIR
IEDNIIVHEDSLENMTRELELD
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0
[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain4zwp Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zwp Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
Resolution2.397 Å
Binding residue
(original residue number in PDB)
D255 H336 T379 E381 E420
Binding residue
(residue number reindexed from 1)
D246 H327 T361 E363 E402
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 H217 D235 D246 H323 H327 H334 E363 Y367 R400 E402
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:4zwp, PDBe:4zwp, PDBj:4zwp
PDBsum4zwp
PubMed26418828
UniProtQ44238|PEPQ_ALTSX Xaa-Pro dipeptidase (Gene Name=pepQ)

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