Structure of PDB 3mf3 Chain E Binding Site BS01

Receptor Information
>3mf3 Chain E (length=215) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKIKQLFANNYSWAQRMKEENSTYFKELADHQTPHYLWIGCSDSRVPAEK
LTNLEPGELFVHRNVANQVIHTDFNCLSVVQYAVDVLKIEHIIICGHTNC
GGIHAAMADKDLGLINNWLLHIRDIWFKHGHLLGKLSPEKRADMLTKINV
AEQVYNLGRTSIVKSAWERGQKLSLHGWVYDVNDGFLVDQGVMATSRETL
EISYRNAIARLSILD
Ligand information
Ligand IDCO
InChIInChI=1S/Co/q+2
InChIKeyXLJKHNWPARRRJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Co+2]
CACTVS 3.341[Co++]
FormulaCo
NameCOBALT (II) ION
ChEMBL
DrugBankDB14205
ZINC
PDB chain3mf3 Chain E Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mf3 The Structure and Properties of Cobalt(II)-Substituted Haemophilus influenzae B-Carbonic Anhydrase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C42 D44 H98 C101
Binding residue
(residue number reindexed from 1)		C41 D43 H97 C100
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C42 D44 R46 H98 C101
Catalytic site (residue number reindexed from 1) C41 D43 R45 H97 C100
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:3mf3, PDBe:3mf3, PDBj:3mf3
PDBsum3mf3
PubMed
UniProtP45148|CAN_HAEIN Carbonic anhydrase 2 (Gene Name=can)

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