Structure of PDB 3e3i Chain J Binding Site BS03

Receptor Information

>3e3i Chain J (length=205) Species: 727 (Haemophilus influenzae)

MDKIKQLFANNYSWAQRMKEEHQTPHYLWIACSDSRVPAEKLTNLEPGEL
FVHRNVANQVIHTDFNCLSVVQYAVDVLKIEHIIICGHTNCGGIHAAMAD
KDLGLINNWLLHIRDIWFKHGHLLGKLSPEKRADMLTKINVAEQVYNLGR
TSIVKSAWERGQKLSLHGWVYDVNDGFLVDQGVMATSRETLEISYRNAIA
RLSIL

Ligand information

• Ligand ID: BCT
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: C(=O)(O)[O-]
  CACTVS 3.341: OC([O-])=O
  ACDLabs 10.04: [O-]C(=O)O
• Formula: C H O3
• Name: BICARBONATE ION
• PDB chain: 3e3i Chain J Residue 232

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): V47 A49 R64 Y181
• Binding residue (residue number reindexed from 1): V37 A39 R54 Y171
• Annotation score: 5

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)