Structure of PDB 3ffp Chain X Binding Site BS02

Receptor Information
>3ffp Chain X (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASF
Ligand information
Ligand IDLC1
InChIInChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
InChIKeyKGMVTZZDGKDTEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c3ccc2c(nc(c1ncsc1)n2)c3
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3
CACTVS 3.341N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3
FormulaC10 H8 N4 O2 S2
Name2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide
ChEMBLCHEMBL455271
DrugBankDB08083
ZINCZINC000039716428
PDB chain3ffp Chain X Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ffp A thiabendazole sulfonamide shows potent inhibitory activity against mammalian and nematode alpha-carbonic anhydrases
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H94 H119 F131 L198 T199 T200
Binding residue
(residue number reindexed from 1)		H91 H116 F127 L194 T195 T196
Annotation score1
Binding affinityMOAD: Ki=72.5nM
PDBbind-CN: -logKd/Ki=7.14,Ki=72.5nM
BindingDB: Ki=72.5nM
Enzymatic activity
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ffp, PDBe:3ffp, PDBj:3ffp
PDBsum3ffp
PubMed19186056
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

[Back to BioLiP]