Structure of PDB 3ryv Chain B Binding Site BS02

Receptor Information
>3ryv Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGGHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand IDRYV
InChIInChI=1S/C9H12N2O3S/c1-2-11-9(12)7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)
InChIKeyTVIHIVRFUPNIRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCNC(=O)c1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.7.2CCNC(=O)c1ccc(cc1)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c1ccc(C(=O)NCC)cc1
FormulaC9 H12 N2 O3 S
NameN-ethyl-4-sulfamoylbenzamide
ChEMBLCHEMBL310253
DrugBank
ZINC
PDB chain3ryv Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ryv Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
Resolution1.2 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: Kd=86nM
PDBbind-CN: -logKd/Ki=7.07,Kd=86nM
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ryv, PDBe:3ryv, PDBj:3ryv
PDBsum3ryv
PubMed21790183
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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