Structure of PDB 1can Chain A Binding Site BS01
Receptor Information
>1can Chain A (length=259) Species:
9606
(Homo sapiens) [
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SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSY
DQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLD
GQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGS
AKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPP
LLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLK
NRQIKASFK
Ligand information
Ligand ID
NO3
InChI
InChI=1S/NO3/c2-1(3)4/q-1
InChIKey
NHNBFGGVMKEFGY-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
CACTVS 3.341
[O-][N+]([O-])=O
OpenEye OEToolkits 1.5.0
[N+](=O)([O-])[O-]
Formula
N O3
Name
NITRATE ION
ChEMBL
CHEMBL186200
DrugBank
DB14049
ZINC
PDB chain
1can Chain A Residue 511 [
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Receptor-Ligand Complex Structure
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PDB
1can
Crystallographic studies of the binding of protonated and unprotonated inhibitors to carbonic anhydrase using hydrogen sulphide and nitrate anions.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
H94 H119 L198 W209
Binding residue
(residue number reindexed from 1)
H93 H118 L196 W207
Annotation score
1
Binding affinity
BindingDB: Ki=35000000nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)
H63 H93 H95 E105 H118 T197
Enzyme Commision number
4.2.1.1
: carbonic anhydrase.
4.2.1.69
: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064
arylesterase activity
GO:0004089
carbonate dehydratase activity
GO:0005515
protein binding
GO:0008270
zinc ion binding
GO:0016829
lyase activity
GO:0018820
cyanamide hydratase activity
GO:0046872
metal ion binding
Biological Process
GO:0002009
morphogenesis of an epithelium
GO:0006730
one-carbon metabolic process
GO:0015670
carbon dioxide transport
GO:0032230
positive regulation of synaptic transmission, GABAergic
GO:0032849
positive regulation of cellular pH reduction
GO:0038166
angiotensin-activated signaling pathway
GO:0044070
regulation of monoatomic anion transport
GO:0046903
secretion
GO:0051453
regulation of intracellular pH
GO:0070050
neuron cellular homeostasis
GO:2001150
positive regulation of dipeptide transmembrane transport
GO:2001225
regulation of chloride transport
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0043209
myelin sheath
GO:0045177
apical part of cell
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:1can
,
PDBe:1can
,
PDBj:1can
PDBsum
1can
PubMed
1336460
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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