Structure of PDB 3e3i Chain L Binding Site BS01

Receptor Information

>3e3i Chain L (length=206) Species: 727 (Haemophilus influenzae)

MDKIKQLFANNYSWAQRMKEEHQTPHYLWIACSDSRVPAEKLTNLEPGEL
FVHRNVANQVIHTDFNCLSVVQYAVDVLKIEHIIICGHTNCGGIHAAMAD
KDLGLINNWLLHIRDIWFKHGHLLGKLSPEKRADMLTKINVAEQVYNLGR
TSIVKSAWERGQKLSLHGWVYDVNDGFLVDQGVMATSRETLEISYRNAIA
RLSILD

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 3e3i Chain K Residue 231

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3e3i Evidence for a bicarbonate "escort" site in Haemophilus influenzae beta-carbonic anhydrase .
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R160 R198
• Binding residue (residue number reindexed from 1): R150 R188
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C42 D44 R46 H98 C101
• Catalytic site (residue number reindexed from 1): C32 D34 R36 H88 C91
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0015976 carbon utilization

Cellular Component

• GO:0005575 cellular_component

External links

• PDB: RCSB:3e3i, PDBe:3e3i, PDBj:3e3i
• PDBsum: 3e3i
• PubMed: 20359198
• UniProt: P45148|CAN_HAEIN Carbonic anhydrase 2 (Gene Name=can)