Structure of PDB 5e2m Chain B Binding Site BS02

Receptor Information
>5e2m 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]
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF
Ligand information
Ligand IDV14
InChIInChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
InChIKeyHFJJAVOBUVMVFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO
ACDLabs 12.01O=S(=O)(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(=O)CCO
FormulaC16 H23 F3 N2 O5 S2
Name3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBLCHEMBL3359181
DrugBank
ZINCZINC000208946432
PDB chain5e2m Chain B Residue 302 [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]
PDB5e2m Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		H64 H67 H94 H96 A135 L198 T199 H200
Binding residue
(residue number reindexed from 1)		H61 H64 H91 H93 A132 L195 T196 H197
Annotation score1
Binding affinityMOAD: Kd=59nM
BindingDB: Kd=1100nM
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 T196
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:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5e2m, PDBe:5e2m, PDBj:5e2m
PDBsum5e2m
PubMed28001003
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

[Back to BioLiP]