Structure of PDB 3fe4 Chain A Binding Site BS01

Receptor Information
>3fe4 Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAHWPQHYPACGGQRQSPINLQRTKVRYNPSLKGLNMTGYETQAGEFPMV
NNGHTVQISLPSTMRMTVADGTVYIAQQMHFHWGGISGSEHTVDGIRHVI
EIHIVHYNSKYKSYDIAQDAPDGLAVLAAFVEVKNYPENTYYSNFISHLA
NIKYPGQRTTLTGLDVQDMLPRNLQHYYTYHGSLTTPPCTENVHWFVLAD
FVKLSRTQVWKLENSLLDHRNKTIHNDYRRTQPLNHRVVESNFP
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3fe4 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fe4 Crystal structure of the secretory isozyme of mammalian carbonic anhydrases CA VI: implications for biological assembly and inhibitor development
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H111 H113 H138
Binding residue
(residue number reindexed from 1)		H80 H82 H103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H85 H111 H113 E125 H138 T220
Catalytic site (residue number reindexed from 1) H54 H80 H82 E90 H103 T185
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:0001580 detection of chemical stimulus involved in sensory perception of bitter taste
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fe4, PDBe:3fe4, PDBj:3fe4
PDBsum3fe4
PubMed22366092
UniProtP23280|CAH6_HUMAN Carbonic anhydrase 6 (Gene Name=CA6)

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