Structure of PDB 5a6h Chain A Binding Site BS03

Receptor Information
>5a6h Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSY
DQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLD
GQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGS
AKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPP
LLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLK
NRQIKASFK
Ligand information
Ligand IDOE2
InChIInChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
InChIKeyLZIKVOPNIDEBQJ-OQLLNIDSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O
CACTVS 3.385N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO
FormulaC11 H14 Br N3 O5 S
NamePSAMMAPLIN C
ChEMBLCHEMBL3586274
DrugBank
ZINCZINC000014681576
PDB chain5a6h Chain A Residue 1265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a6h An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H4 W5 D19
Binding residue
(residue number reindexed from 1)		H3 W4 D18
Annotation score1
Binding affinityMOAD: Ki=88nM
PDBbind-CN: -logKd/Ki=7.06,Ki=88.0nM
BindingDB: Ki=88nM
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:5a6h, PDBe:5a6h, PDBj:5a6h
PDBsum5a6h
PubMed27172398
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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