Structure of PDB 3sap Chain A Binding Site BS02
Receptor Information
>3sap Chain A (length=257) Species:
9606
(Homo sapiens) [
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID
E2I
InChI
InChI=1S/C16H19N3O3S2/c1-2-3-4-12-9-18-16(19-10-12)23-11-15(20)13-5-7-14(8-6-13)24(17,21)22/h5-10H,2-4,11H2,1H3,(H2,17,21,22)
InChIKey
CLDNCMHZQXFDJO-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)nc1
ACDLabs 12.01
O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CCCC)cc2
OpenEye OEToolkits 1.7.2
CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N
Formula
C16 H19 N3 O3 S2
Name
4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBL
CHEMBL2011154
DrugBank
ZINC
ZINC000084632731
PDB chain
3sap Chain A Residue 266 [
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Receptor-Ligand Complex Structure
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PDB
3sap
Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases.
Resolution
1.75 Å
Binding residue
(original residue number in PDB)
H94 H96 H119 F131 V135 Q136 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)
H91 H93 H116 F127 V131 Q132 L194 T195 T196 P198
Annotation score
1
Binding affinity
MOAD
: Kd=0.014uM
PDBbind-CN
: -logKd/Ki=7.59,Kd=26nM
BindingDB: Kd=14nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)
H61 H91 H93 E103 H116 T195
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3sap
,
PDBe:3sap
,
PDBj:3sap
PDBsum
3sap
PubMed
22440859
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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