Structure of PDB 1zfk Chain A Binding Site BS02

Receptor Information
>1zfk Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASF
Ligand information
Ligand IDNR2
InChIInChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyHDCXQTPVTAIPNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
FormulaC14 H15 N3 O5 S2
NameN-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE
ChEMBLCHEMBL78755
DrugBankDB08301
ZINCZINC000026474822
PDB chain1zfk Chain A Residue 1400 [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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PDB1zfk carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor
Resolution1.56 Å
Binding residue
(original residue number in PDB)		H1094 H1119 L1198 T1199 T1200 P1202
Binding residue
(residue number reindexed from 1)		H91 H116 L194 T195 T196 P198
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=12nM
BindingDB: Ki=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) H1064 H1094 H1096 E1106 H1119 T1199
Catalytic site (residue number reindexed from 1) H61 H91 H93 E103 H116 T195
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:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0002009 morphogenesis of an epithelium
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0046903 secretion
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001150 positive regulation of dipeptide transmembrane transport
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043209 myelin sheath
GO:0045177 apical part of cell
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1zfk, PDBe:1zfk, PDBj:1zfk
PDBsum1zfk
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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