Structure of PDB 4qjp Chain A Binding Site BS02

Receptor Information
>4qjp Chain A (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 IDV1F
InChIInChI=1S/C21H19F3N2O4S2/c22-16-17(23)21(31(27,28)12-11-14-7-3-1-4-8-14)19(18(24)20(16)32(25,29)30)26-13-15-9-5-2-6-10-15/h1-10,26H,11-13H2,(H2,25,29,30)
InChIKeyIMGFYVAVEMQCNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3
ACDLabs 12.01O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCc3ccccc3
FormulaC21 H19 F3 N2 O4 S2
Name3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000209031236
PDB chain4qjp Chain A Residue 303 [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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PDB4qjp Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H66 N69 Q94 H96 H121 V123 F133 L200 T201 V202 W211
Binding residue
(residue number reindexed from 1)		H61 N64 Q89 H91 H116 V118 F128 L195 T196 V197 W206
Annotation score1
Binding affinityMOAD: Kd=2.5nM
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:4qjp, PDBe:4qjp, PDBj:4qjp
PDBsum4qjp
PubMed25758852
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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