Structure of PDB 5jqt Chain A

Receptor sequence
>5jqtA (length=260) Species: 9606 (Homo sapiens) [Search protein sequence]
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS
YDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSL
DGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVG
SAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTP
PLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPL
KNRQIKASFK
3D structure
PDB5jqt Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
ChainA
Resolution1.36 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H64 H94 H96 E106 H119 T198
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ZN A H94 H96 H119 H94 H96 H119
BS02 6M4 A H94 V121 L198 T199 T200 H94 V121 L197 T198 T199
BS03 6M4 A H94 H96 H119 V121 L198 T199 T200 H94 H96 H119 V121 L197 T198 T199
BS04 6M9 A H3 H4 H3 H4 MOAD: Ki=8180nM
BindingDB: Ki=8180nM
BS05 HGB A V135 Q136 Q137 P138 E205 C206 V134 Q135 Q136 P137 E204 C205
BS06 6M9 A H4 H10 N11 K18 D19 H4 H10 N11 K18 D19 MOAD: Ki=8180nM
BindingDB: Ki=8180nM
BS07 6M4 A H4 N11 N232 E239 H4 N11 N231 E238
BS08 6M4 A G8 H10 N11 G8 H10 N11
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:5jqt, PDBe:5jqt, PDBj:5jqt
PDBsum5jqt
PubMed27722534
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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