Structure of PDB 4it1 Chain A Binding Site BS01

Receptor Information

>4it1 Chain A (length=426) Species: 205922 (Pseudomonas fluorescens Pf0-1)

QSMKITRVTVTPIAFRDPPLLNASGIHEPFALRSIIEIESDNGYIGLGES
YGDAPALAIQQQVQSQLIGLDPFNLNQLRRIVQTTVAAHKPASLAGAELA
PGSHASKAVSNAYSAFEVAFLDLQARYLNVPLVDLLGGAVRDEVPFSAYL
FFKYAQHVDSPYKPDNWGEALNEQQIVAQAARMIEAYGFKSIKLKAGTLP
PEHEVACIKALKKAFPGYPLRIDPNGNWSLETSIRMAELLGDDLQYYEDP
TPGLEGMAELHKRTGLPLATNMVVTDFDEFRRSVAQNSVQIVLADHHYWG
GLRDTQTLAKMCDTFGLGVSMHSNSHLGISLMAMAHVAAAVPNLDYACDT
HYPWQEPDEEVIKGGKLPIVDGCVKITRAPGLGLELDHDQLGKLHDQYLT
CGIRQRDDVRQMQRYKPDWKALKPRF

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4it1 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4it1 Crystal Structure of Enolase Pfl01_3283 from Pseudomonas Fluorescens
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D221 E246 N269
• Binding residue (residue number reindexed from 1): D223 E248 N271
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S48 D51 A95 Y147 K191 K193 D221 N223 Y244 E246 T268 N269 M270 D293 H320 S321 N322 C346 D347
• Catalytic site (residue number reindexed from 1): S50 D53 A97 Y149 K193 K195 D223 N225 Y246 E248 T270 N271 M272 D295 H322 S323 N324 C348 D349
• Enzyme Commision number: 4.2.1.40: glucarate dehydratase.

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:4it1, PDBe:4it1, PDBj:4it1
• PDBsum: 4it1
• UniProt: Q3KB33