Structure of PDB 3f7u Chain C Binding Site BS02

Receptor Information
>3f7u Chain C (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WCYEVQAESCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYD
KKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGS
EHSLDGEHFAMEMHIVHEKEKPEDEIAVLAFLVEAGTQVNEGFQPLVEAL
SNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTV
FREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS
Ligand information
Ligand IDAG4
InChIInChI=1S/C16H19N3O4S2/c1-23-9-5-8-18-15(20)14-10-13(25(17,21)22)11-19-16(14)24-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,20)(H2,17,21,22)
InChIKeyYFGZGDDAWQULRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.5COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N
FormulaC16 H19 N3 O4 S2
NameN-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
ChEMBLCHEMBL1099124
DrugBank
ZINCZINC000049114129
PDB chain3f7u Chain C Residue 267 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f7u Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N62 H64 S65 K91 Q92 H94 H96 H119 V121 L198 T199 T200
Binding residue
(residue number reindexed from 1)		N60 H62 S63 K86 Q87 H89 H91 H114 V116 L187 T188 T189
Annotation score1
Binding affinityMOAD: ic50=246nM
BindingDB: IC50=246nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H62 H89 H91 E101 H114 T188
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
GO:0015701 bicarbonate transport
Cellular Component
GO:0005791 rough endoplasmic reticulum
GO:0005793 endoplasmic reticulum-Golgi intermediate compartment
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0030658 transport vesicle membrane
GO:0030667 secretory granule membrane
GO:0031526 brush border membrane
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:0098552 side of membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3f7u, PDBe:3f7u, PDBj:3f7u
PDBsum3f7u
PubMed20363633
UniProtP22748|CAH4_HUMAN Carbonic anhydrase 4 (Gene Name=CA4)

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