Structure of PDB 3e3f Chain A Binding Site BS01

Receptor Information
>3e3f Chain A (length=182) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPHYLWIGCSDSRAPAEKLTNLEPGELFVHRNVANQVIHTDFNCLSVVQY
AVDVLKIEHIIICGHTNCGGIHAAMADKDLGLINNWLLHIRDIWFKHGHL
LGKLSPEKRADMLTKINVAEQVYNLGRTSIVKSAWERGQKLSLHGWVYDV
NDGFLVDQGVMATSRETLEISYRNAIARLSIL
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3e3f Chain A Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e3f Evidence for a bicarbonate "escort" site in Haemophilus influenzae beta-carbonic anhydrase .
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C42 D44 H98 C101
Binding residue
(residue number reindexed from 1)		C9 D11 H65 C68
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C42 D44 R46 H98 C101
Catalytic site (residue number reindexed from 1) C9 D11 R13 H65 C68
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e3f, PDBe:3e3f, PDBj:3e3f
PDBsum3e3f
PubMed20359198
UniProtP45148|CAN_HAEIN Carbonic anhydrase 2 (Gene Name=can)

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