Structure of PDB 5lln Chain A Binding Site BS02

Receptor Information
>5lln 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]
LSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYD
PSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADD
HGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGE
PNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPP
LLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLK
GRKVRASFH
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 A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 H98 H121 V123 L200 T201 V202
Binding residue
(residue number reindexed from 1)		Q90 H92 H94 H117 V119 L196 T197 V198
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) H62 H92 H94 E104 H117 T197
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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