Structure of PDB 3kig Chain A Binding Site BS02
Receptor Information
>3kig Chain A (length=257) Species:
9606
(Homo sapiens) [
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGCAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASF
Ligand information
Ligand ID
DA9
InChI
InChI=1S/C4H8N4OS/c5-8-7-3-4(9)6-1-2-10/h10H,1-3H2,(H,6,9)
InChIKey
JSHBGIMPVAGZMY-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.352
SCCNC(=O)CN=[N+]=[N-]
OpenEye OEToolkits 1.7.0
C(CS)NC(=O)CN=[N+]=[N-]
Formula
C4 H8 N4 O S
Name
2-azido-N-(2-sulfanylethyl)ethanamide
ChEMBL
DrugBank
ZINC
ZINC000058631990
PDB chain
3kig Chain A Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
3kig
Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Resolution
1.39 Å
Binding residue
(original residue number in PDB)
Y7 C64 F230 N231 E238
Binding residue
(residue number reindexed from 1)
Y5 C62 F228 N229 E236
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
C64 H94 H96 E106 H119 T198
Catalytic site (residue number reindexed from 1)
C62 H92 H94 E104 H117 T196
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:3kig
,
PDBe:3kig
,
PDBj:3kig
PDBsum
3kig
PubMed
21506176
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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