Structure of PDB 5lln Chain B Binding Site BS02

Receptor Information
>5lln Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDP
SSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDH
GSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEP
NSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPL
LESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKG
RKVRASFH
Ligand information
Ligand ID3TV
InChIInChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
InChIKeyLKPIFWBRFVJTMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCSc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F
CACTVS 3.385CCCSc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(c1c(F)c(F)c(SCCC)c(F)c1F)N
FormulaC9 H9 F4 N O2 S2
Name2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
ChEMBLCHEMBL2333418
DrugBank
ZINCZINC000095589548
PDB chain5lln Chain B Residue 304 [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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PDB5lln Crystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q94 H96 H121 V123 F133 V145 L200 T201 V202 W211
Binding residue
(residue number reindexed from 1)		Q89 H91 H116 V118 F128 V140 L195 T196 V197 W206
Annotation score1
Binding affinityBindingDB: Kd=0.53nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1) H61 H91 H93 E103 H116 T196
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043209 myelin sheath
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lln, PDBe:5lln, PDBj:5lln
PDBsum5lln
PubMed
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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